Results from an EMSL Arrows Request
Making molecular modeling accessible by combining NWChem, databases, web APIs (https://arrows.emsl.pnnl.gov/api), and email (arrows@emsl.pnnl.gov)
nwdatafile: fetch Id=24181 datafilename=nwchemarrows.out-102448-hrotor-2017-11-24-17:37:28
argument 1 = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
============================== echo of input deck ==============================
permanent_dir /home/bylaska/Projects/Work/RUNARROWS
scratch_dir /home/bylaska/Projects/Work/RUNARROWS
######################### START NWCHEM INPUT DECK - NWJOB 79237 ########################
#
# NWChemJobId: 5a189dde49db981e984cb057
#
# NWChem Input Generation (tnt_submit5) - The current time is Fri Nov 24 14:31:43 2017
# - adding tag osmiles:CC=C:osmiles hrotorresubmitjob: 24181 :hrotorresubmitjob hrotorreplacejob to input deck.
#
# - pubchem_synonyms = ['PROPYLENE', 'Propene', '1-Propene', 'Methylethylene', 'Methylethene', '1-Propylene', 'prop-1-ene', '115-07-1', 'Propene, pure', 'NCI-C50077', 'CCRIS 1356', 'HSDB 175', 'EINECS 204-062-1', 'R 1270', 'UN1077', 'CH3CH=CH2', 'CH2=CH-
#
# - queue_number = 79237
# - mformula = C3H6
# - name = CC=C
# - smiles = CC=C
# - csmiles = CC=C
# - InChI = InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3
# - InChIKey = QQONPFPTGQHPMA-UHFFFAOYSA-N
# - pubchem_cid = 8252
# - pubchem_smiles = CC=C
# - pubchem_iupac = prop-1-ene
# - pubchem_synonym0 = PROPYLENE
# - theory = dft
# - pspw4 = False
# - paw = False
# - xc = b3lyp
# - basis = 6-311++G(2d,2p)
# - basisHZ = default
# - theory_property = dft
# - property_pspw4 = False
# - property_paw = False
# - xc_property = b3lyp
# - basis_property = 6-311++G(2d,2p)
# - basisHZ_property = default
# - type = r
# - solvation_type = COSMO
# - charge = 0
# - mult = 1
# - babel gen. xyz = True
# - cactus gen. xyz = False
# - bonds rotated = False
# - machine = Shirky
# - emailresults =
#
# - twirl webpage = TwirlMol Link
# - image webpage = GIF Image Link
# - nmrdb webpage = 1H NMR prediction
# - nmrdb webpage = 13C NMR prediction
# - nmrdb webpage = COSY prediction
# - nmrdb webpage = HSQC/HMBC prediction
#
#
#
#
# H
#
#
#
#
# |
# |
# |
# |
# |
# |
# |
# |
# |
# H _|\__ H
# __/_ \_
# __ _/ \_ \__ __
# \_ __/ \__ \__ _/
# \__ __/ \_ \_ __/
# \_ _/ \__ \__ _/
# \_ __/ \__ \___/
# \_/ \_ _/
# / \ \__|
# / \ |
# / \ |
# | | |
# / \ |
# / \ |
# / \ |
# / \ |
# |
# |
#
# H H
#
# H
#
#
#
#
#
title "swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky "
#vtag= osmiles:CC=C:osmiles hrotorresubmitjob: 24181 :hrotorresubmitjob hrotorreplacejob
echo
start dft-b3lyp-C3H6-79237
memory 1900 mb
charge 0
geometry units angstroms print xyz noautosym noautoz
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.470905 0.935150 -1.037007
H -1.639281 0.885486 0.706664
H -1.589581 -0.624389 -0.210455
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
basis "ao basis" cartesian print
C library 6-311++G(2d,2p)
H library 6-311++G(2d,2p)
end
dft
direct
noio
grid nodisk
mult 1
xc b3lyp
iterations 5001
end
#@@ Hindered Rotor Calculation:
#@@ Temperature = 298.15
#@@ rbond = 2 1
#@@ rgroup = 4 5 6
#@@ rsym_num = 3
#@@ nphi = 72
#@@ NNmax = 2000
#@@
#@@ Total inertia:
#@@ I=
#@@ 1.268558e+05 1.089816e+05 -3.523893e+04
#@@ 1.089816e+05 3.012324e+05 1.795887e+04
#@@ -3.523893e+04 1.795887e+04 3.983894e+05
#@@
#@@ IA = 6.972073e+04
#@@ IB = 3.535936e+05
#@@ IC = 4.031632e+05
#@@
#@@ VA = <-8.946862e-01 4.304294e-01 -1.194450e-01>
#@@ VB = <4.354418e-01 9.000312e-01 -1.828382e-02>
#@@ VC = <-9.963429e-02 6.836961e-02 9.926725e-01>
#@@
#@@ Group inertia:
#@@ Isub=
#@@ 2.029202e+04 -2.589279e+02 9.562406e+02
#@@ -2.589279e+02 1.008056e+04 -1.989457e+01
#@@ 9.562406e+02 -1.989457e+01 1.040786e+04
#@@
#@@ rotation axis bt = -9.948275e-01 1.999861e-02 -9.959055e-02
#@@
#@@ Im0 = bt*Isub*b = 2.038976e+04
#@@ bt*b = 1.000000e+00
#@@
#@@ Free Rotation, Pitzer-Gwinn Formula:
#@@ T = 298.150000
#@@ Im = 15261.182076 (3.915129e-47 Kg-m2)
#@@ n = 3
#@@ Qf = 3.178081
#@@ Uf = 0.296063 kcal/mol (0.000472 au)
#@@ Sf = 3.289367 cal/mol-K
#@@
#@@ Free Rotation, Cannonical Formula, 5001 eigenvalues used:
#@@ T = 298.150 K
#@@ sigma = 3.000000
#@@ Im = 15261.182076
#@@ Qf = 9.512195
#@@ dQf/dT = 0.015952 1/K
#@@ Uf = 0.296063 kcal/mol ( 0.000472 au)
#@@ Sf = 3.284769 cal/mol-K
#@@
#@@ IA = 69720.730391 (1.788627e-46 Kg-m2)
#@@ IB = 353593.639168 (9.071150e-46 Kg-m2)
#@@ IC = 403163.231130 (1.034282e-45 Kg-m2)
#@@
#@@ theory = dft
#@@
#@@
#@@ drion/dphi = 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 -0.037355
#@@ drion/dphi = 0.858909 0.545624 -0.067280 -0.892511 0.492849 0.101430 0.024814 -1.008221 0.000000 0.000000
#@@ drion/dphi = 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
#@@
#@@
#@@ tphi = 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.036028
#@@ tphi = -0.828402 -0.526244 0.064444 0.854893 -0.472077 -0.098724 -0.024152 0.981319 0.000000 0.000000
#@@ tphi = 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
#@@
#### phi=0.000 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.470905 0.935150 -1.037007
H -1.639281 0.885486 0.706664
H -1.589581 -0.624389 -0.210455
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=0.087 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.474528 1.007929 -0.986204
H -1.644844 0.805807 0.746235
H -1.580673 -0.618371 -0.298226
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=0.175 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.478857 1.075995 -0.929290
H -1.649763 0.722953 0.778737
H -1.571699 -0.604689 -0.385125
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=0.262 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.483860 1.138830 -0.866699
H -1.654002 0.637552 0.803923
H -1.562726 -0.583446 -0.470492
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=0.349 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.489498 1.195955 -0.798907
H -1.657526 0.550256 0.821601
H -1.553823 -0.554804 -0.553676
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=0.436 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.495729 1.246936 -0.726429
H -1.660310 0.461729 0.831636
H -1.545057 -0.518982 -0.634045
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=0.524 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.502505 1.291385 -0.649818
H -1.662333 0.372645 0.833953
H -1.536496 -0.476251 -0.710987
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=0.611 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.509774 1.328963 -0.569657
H -1.663579 0.283681 0.828534
H -1.528203 -0.426938 -0.783916
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=0.698 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.517482 1.359385 -0.486554
H -1.664038 0.195515 0.815419
H -1.520244 -0.371417 -0.852278
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=0.785 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.525569 1.382418 -0.401144
H -1.663708 0.108817 0.794709
H -1.512677 -0.310110 -0.915551
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=0.873 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.533974 1.397888 -0.314076
H -1.662590 0.024248 0.766561
H -1.505561 -0.243486 -0.973255
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=0.960 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.542634 1.405678 -0.226012
H -1.660694 -0.057549 0.731190
H -1.498950 -0.172049 -1.024950
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=1.047 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.551481 1.405727 -0.137623
H -1.658033 -0.135952 0.688864
H -1.492894 -0.096345 -1.070244
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=1.134 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.560449 1.398035 -0.049582
H -1.654627 -0.210363 0.639906
H -1.487439 -0.016950 -1.108790
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=1.222 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.569470 1.382661 0.037442
H -1.650504 -0.280216 0.584689
H -1.482627 0.065533 -1.140296
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=1.309 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.578475 1.359721 0.122786
H -1.645694 -0.344981 0.523632
H -1.478494 0.150476 -1.164523
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=1.396 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.587395 1.329391 0.205801
H -1.640233 -0.404163 0.457201
H -1.475072 0.237232 -1.181284
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=1.484 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.596163 1.291902 0.285854
H -1.634164 -0.457313 0.385900
H -1.472387 0.325140 -1.190454
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=1.571 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.604711 1.247538 0.362337
H -1.627532 -0.504026 0.310273
H -1.470459 0.413533 -1.191963
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=1.658 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.612975 1.196637 0.434667
H -1.620388 -0.543946 0.230896
H -1.469303 0.501737 -1.185798
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=1.745 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.620892 1.139586 0.502294
H -1.612786 -0.576770 0.148371
H -1.468928 0.589080 -1.172007
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=1.833 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.628402 1.076821 0.564704
H -1.604785 -0.602247 0.063328
H -1.469336 0.674899 -1.150694
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=1.920 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.635447 1.008818 0.621421
H -1.596445 -0.620185 -0.023587
H -1.470525 0.758540 -1.122023
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=2.007 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.641973 0.936094 0.672014
H -1.587829 -0.630446 -0.111712
H -1.472485 0.839366 -1.086210
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=2.094 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.647932 0.859205 0.716097
H -1.579003 -0.632952 -0.200376
H -1.475202 0.916763 -1.043530
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=2.182 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.653278 0.778733 0.753335
H -1.570035 -0.627685 -0.288904
H -1.478655 0.990141 -0.994305
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=2.269 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.657969 0.695293 0.783445
H -1.560992 -0.614684 -0.376624
H -1.482817 1.058941 -0.938912
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=2.356 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.661971 0.609519 0.806198
H -1.551944 -0.594048 -0.462866
H -1.487657 1.122641 -0.877772
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=2.443 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.665253 0.522064 0.821420
H -1.542958 -0.565934 -0.546976
H -1.493138 1.180755 -0.811349
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=2.531 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.667790 0.433594 0.828996
H -1.534105 -0.530557 -0.628312
H -1.499219 1.232842 -0.740150
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=2.618 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.669563 0.344781 0.828868
H -1.525450 -0.488185 -0.706256
H -1.505853 1.278504 -0.664717
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=2.705 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.670557 0.256302 0.821036
H -1.517061 -0.439142 -0.780214
H -1.512989 1.317394 -0.585623
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=2.793 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.670767 0.168830 0.805561
H -1.508999 -0.383799 -0.849624
H -1.520573 1.349216 -0.503470
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=2.880 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.670189 0.083031 0.782561
H -1.501329 -0.322579 -0.913957
H -1.528548 1.373729 -0.418884
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=2.967 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.668828 -0.000443 0.752209
H -1.494106 -0.255948 -0.972724
H -1.536853 1.390745 -0.332509
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=3.054 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.666696 -0.080955 0.714738
H -1.487387 -0.184412 -1.025478
H -1.545424 1.400135 -0.245001
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=3.142 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.663807 -0.157894 0.670433
H -1.481222 -0.108515 -1.071816
H -1.554197 1.401827 -0.157027
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=3.229 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.660184 -0.230673 0.619630
H -1.475659 -0.028837 -1.111387
H -1.563105 1.395810 -0.069256
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=3.316 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.655855 -0.298739 0.562716
H -1.470740 0.054018 -1.143889
H -1.572079 1.382127 0.017643
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=3.403 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.650852 -0.361574 0.500125
H -1.466502 0.139418 -1.169075
H -1.581052 1.360884 0.103010
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=3.491 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.645214 -0.418699 0.432333
H -1.462977 0.226714 -1.186753
H -1.589956 1.332243 0.186194
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=3.578 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.638983 -0.469680 0.359855
H -1.460193 0.315241 -1.196788
H -1.598721 1.296420 0.266563
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=3.665 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.632207 -0.514129 0.283244
H -1.458170 0.404326 -1.199105
H -1.607283 1.253690 0.343505
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=3.752 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.624938 -0.551707 0.203082
H -1.456924 0.493289 -1.193686
H -1.615575 1.204376 0.416434
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=3.840 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.617230 -0.582128 0.119980
H -1.456465 0.581456 -1.180571
H -1.623535 1.148855 0.484795
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=3.927 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.609143 -0.605162 0.034569
H -1.456795 0.668153 -1.159861
H -1.631101 1.087549 0.548069
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=4.014 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.600738 -0.620632 -0.052499
H -1.457913 0.752722 -1.131713
H -1.638217 1.020924 0.605773
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=4.102 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.592078 -0.628421 -0.140563
H -1.459810 0.834520 -1.096342
H -1.644828 0.949488 0.657468
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=4.189 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.583231 -0.628470 -0.228952
H -1.462471 0.912922 -1.054016
H -1.650884 0.873784 0.702762
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=4.276 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.574263 -0.620778 -0.316993
H -1.465876 0.987333 -1.005058
H -1.656339 0.794388 0.741308
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=4.363 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.565242 -0.605404 -0.404017
H -1.469999 1.057187 -0.949841
H -1.661151 0.711905 0.772814
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=4.451 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.556237 -0.582465 -0.489361
H -1.474810 1.121951 -0.888784
H -1.665284 0.626963 0.797040
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=4.538 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.547317 -0.552135 -0.572375
H -1.480270 1.181134 -0.822353
H -1.668706 0.540207 0.813802
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=4.625 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.538549 -0.514646 -0.652428
H -1.486340 1.234284 -0.751052
H -1.671392 0.452298 0.822972
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=4.712 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.530001 -0.470281 -0.728911
H -1.492972 1.280996 -0.675426
H -1.673319 0.363905 0.824481
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=4.800 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.521737 -0.419380 -0.801241
H -1.500115 1.320916 -0.596048
H -1.674475 0.275702 0.818316
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=4.887 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.513820 -0.362330 -0.868869
H -1.507717 1.353740 -0.513523
H -1.674851 0.188358 0.804525
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=4.974 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.506310 -0.299565 -0.931278
H -1.515718 1.379218 -0.428480
H -1.674442 0.102539 0.783212
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=5.061 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.499265 -0.231561 -0.987995
H -1.524059 1.397156 -0.341565
H -1.673253 0.018898 0.754541
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=5.149 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.492739 -0.158838 -1.038588
H -1.532674 1.407417 -0.253440
H -1.671293 -0.061928 0.718728
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=5.236 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.486780 -0.081948 -1.082671
H -1.541500 1.409923 -0.164776
H -1.668576 -0.139324 0.676048
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=5.323 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.481434 -0.001477 -1.119910
H -1.550468 1.404655 -0.076248
H -1.665124 -0.212702 0.626823
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=5.411 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.476743 0.081963 -1.150020
H -1.559511 1.391654 0.011472
H -1.660961 -0.281503 0.571430
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=5.498 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.472741 0.167737 -1.172773
H -1.568560 1.371018 0.097714
H -1.656121 -0.345203 0.510290
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=5.585 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.469459 0.255192 -1.187995
H -1.577545 1.342905 0.181824
H -1.650640 -0.403317 0.443867
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=5.672 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.466922 0.343662 -1.195571
H -1.586398 1.307528 0.263160
H -1.644559 -0.455403 0.372668
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=5.760 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.465149 0.432475 -1.195442
H -1.595053 1.265156 0.341104
H -1.637926 -0.501065 0.297235
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=5.847 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.464155 0.520954 -1.187611
H -1.603443 1.216112 0.415062
H -1.630790 -0.539955 0.218141
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=5.934 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.463945 0.608426 -1.172136
H -1.611504 1.160770 0.484472
H -1.623205 -0.571778 0.135988
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=6.021 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.464523 0.694226 -1.149135
H -1.619175 1.099550 0.548805
H -1.615230 -0.596290 0.051402
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=6.109 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.465884 0.777699 -1.118784
H -1.626397 1.032918 0.607572
H -1.606925 -0.613306 -0.034973
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
#### phi=6.196 radians ####
geometry units angstroms print xyz noautosym
C -1.173870 0.380718 -0.143896
C 0.316535 0.350757 0.005306
C 1.050381 -0.745386 0.156907
H -1.468016 0.858211 -1.081313
H -1.633116 0.961382 0.660326
H -1.598354 -0.622696 -0.122481
H 0.816012 1.314935 -0.005511
H 0.600598 -1.730770 0.176208
H 2.124563 -0.696056 0.270390
end
task dft energy
######################### END NWCHEM INPUT DECK - NWJOB 79237 ########################
================================================================================
Northwest Computational Chemistry Package (NWChem) 6.6
------------------------------------------------------
Environmental Molecular Sciences Laboratory
Pacific Northwest National Laboratory
Richland, WA 99352
Copyright (c) 1994-2015
Pacific Northwest National Laboratory
Battelle Memorial Institute
NWChem is an open-source computational chemistry package
distributed under the terms of the
Educational Community License (ECL) 2.0
A copy of the license is included with this distribution
in the LICENSE.TXT file
ACKNOWLEDGMENT
--------------
This software and its documentation were developed at the
EMSL at Pacific Northwest National Laboratory, a multiprogram
national laboratory, operated for the U.S. Department of Energy
by Battelle under Contract Number DE-AC05-76RL01830. Support
for this work was provided by the Department of Energy Office
of Biological and Environmental Research, Office of Basic
Energy Sciences, and the Office of Advanced Scientific Computing.
Job information
---------------
hostname = bylaska-Latitude-E6520
program = /home/bylaska/bin/nwchem
date = Fri Nov 24 16:23:04 2017
compiled = Sun_Oct_15_20:58:18_2017
source = /home/bylaska/nwchem-releases/nwchem
nwchem branch = Development
nwchem revision = 29563
ga revision = 10586
input = /home/bylaska/Projects/Work/RUNARROWS/nwchemarrows.nw
prefix = dft-b3lyp-C3H6-79237.
data base = /home/bylaska/Projects/Work/RUNARROWS/dft-b3lyp-C3H6-79237.db
status = startup
nproc = 4
time left = -1s
Memory information
------------------
heap = 62259194 doubles = 475.0 Mbytes
stack = 62259199 doubles = 475.0 Mbytes
global = 124518400 doubles = 950.0 Mbytes (distinct from heap & stack)
total = 249036793 doubles = 1900.0 Mbytes
verify = yes
hardfail = no
Directory information
---------------------
0 permanent = /home/bylaska/Projects/Work/RUNARROWS
0 scratch = /home/bylaska/Projects/Work/RUNARROWS
NWChem Input Module
-------------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
--------------------------------------------------------------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
Geometry "geometry" -> ""
-------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17385675 0.38068092 -0.14432063
2 C 6.0000 0.31654825 0.35071992 0.00488138
3 C 6.0000 1.05039425 -0.74542308 0.15648238
4 H 1.0000 -1.47089175 0.93511292 -1.03743163
5 H 1.0000 -1.63926775 0.88544892 0.70623938
6 H 1.0000 -1.58956775 -0.62442608 -0.21087963
7 H 1.0000 0.81602525 1.31489792 -0.00593562
8 H 1.0000 0.60061125 -1.73080708 0.17578338
9 H 1.0000 2.12457625 -0.69609308 0.26996538
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8638045680
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
XYZ format geometry
-------------------
9
geometry
C -1.17385675 0.38068092 -0.14432063
C 0.31654825 0.35071992 0.00488138
C 1.05039425 -0.74542308 0.15648238
H -1.47089175 0.93511292 -1.03743163
H -1.63926775 0.88544892 0.70623938
H -1.58956775 -0.62442608 -0.21087963
H 0.81602525 1.31489792 -0.00593562
H 0.60061125 -1.73080708 0.17578338
H 2.12457625 -0.69609308 0.26996538
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
Basis "ao basis" -> "" (cartesian)
-----
C (Carbon)
----------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 4.56324000E+03 0.001967
1 S 6.82024000E+02 0.015231
1 S 1.54973000E+02 0.076127
1 S 4.44553000E+01 0.260801
1 S 1.30290000E+01 0.616462
1 S 1.82773000E+00 0.221006
2 S 2.09642000E+01 0.114660
2 S 4.80331000E+00 0.919999
2 S 1.45933000E+00 -0.003031
3 P 2.09642000E+01 0.040249
3 P 4.80331000E+00 0.237594
3 P 1.45933000E+00 0.815854
4 S 4.83456000E-01 1.000000
5 P 4.83456000E-01 1.000000
6 S 1.45585000E-01 1.000000
7 P 1.45585000E-01 1.000000
8 S 4.38000000E-02 1.000000
9 P 4.38000000E-02 1.000000
10 D 1.25200000E+00 1.000000
11 D 3.13000000E-01 1.000000
H (Hydrogen)
------------
Exponent Coefficients
-------------- ---------------------------------------------------------
1 S 3.38650000E+01 0.025494
1 S 5.09479000E+00 0.190373
1 S 1.15879000E+00 0.852161
2 S 3.25840000E-01 1.000000
3 S 1.02741000E-01 1.000000
4 S 3.60000000E-02 1.000000
5 P 1.50000000E+00 1.000000
6 P 3.75000000E-01 1.000000
Summary of "ao basis" -> "" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17385675 0.38068092 -0.14432063
2 C 6.0000 0.31654825 0.35071992 0.00488138
3 C 6.0000 1.05039425 -0.74542308 0.15648238
4 H 1.0000 -1.47089175 0.93511292 -1.03743163
5 H 1.0000 -1.63926775 0.88544892 0.70623938
6 H 1.0000 -1.58956775 -0.62442608 -0.21087963
7 H 1.0000 0.81602525 1.31489792 -0.00593562
8 H 1.0000 0.60061125 -1.73080708 0.17578338
9 H 1.0000 2.12457625 -0.69609308 0.26996538
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8638045680
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81267
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -126.58220
24 Torsion 3 2 1 5 114.99784
25 Torsion 3 2 1 6 -5.51676
26 Torsion 4 1 2 7 53.97584
27 Torsion 5 1 2 7 -64.44413
28 Torsion 6 1 2 7 175.04128
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17385675 0.38068092 -0.14432063
C 0.31654825 0.35071992 0.00488138
C 1.05039425 -0.74542308 0.15648238
H -1.47089175 0.93511292 -1.03743163
H -1.63926775 0.88544892 0.70623938
H -1.58956775 -0.62442608 -0.21087963
H 0.81602525 1.31489792 -0.00593562
H 0.60061125 -1.73080708 0.17578338
H 2.12457625 -0.69609308 0.26996538
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Superposition of Atomic Density Guess
-------------------------------------
Sum of atomic energies: -116.00626261
Non-variational initial energy
------------------------------
Total energy = -117.973082
1-e energy = -293.582997
2-e energy = 104.746111
HOMO = -0.322575
LUMO = 0.001693
Time after variat. SCF: 1.2
Time prior to 1st pass: 1.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9182766240 -1.89D+02 3.36D-03 5.30D-01 6.5
d= 0,ls=0.0,diis 2 -117.9500827179 -3.18D-02 1.25D-03 2.29D-02 10.5
d= 0,ls=0.0,diis 3 -117.9484362683 1.65D-03 6.65D-04 3.61D-02 14.7
d= 0,ls=0.0,diis 4 -117.9528376946 -4.40D-03 1.51D-04 1.51D-03 18.9
d= 0,ls=0.0,diis 5 -117.9530160142 -1.78D-04 5.08D-05 1.19D-04 23.1
Resetting Diis
d= 0,ls=0.0,diis 6 -117.9530313537 -1.53D-05 1.20D-05 1.47D-06 27.3
d= 0,ls=0.0,diis 7 -117.9530315393 -1.86D-07 2.77D-06 6.98D-08 31.5
Total DFT energy = -117.953031539250
One electron energy = -297.143077026211
Coulomb energy = 126.834835800433
Exchange-Corr. energy = -18.508594881476
Nuclear repulsion energy = 70.863804568003
Numeric. integr. density = 23.999997721862
Total iterative time = 30.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017930D+01
MO Center= 3.2D-01, 3.5D-01, 5.0D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564836 2 C s 31 0.452875 2 C s
39 0.068667 2 C s 43 -0.057487 2 C s
72 0.035489 3 C s 35 0.029860 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016966D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452964 1 C s
10 0.059185 1 C s 6 0.035727 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016315D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564852 3 C s 60 0.452962 3 C s
68 0.057731 3 C s 64 0.036860 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911142D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343877 2 C s 64 0.256371 3 C s
6 0.252707 1 C s 39 0.139806 2 C s
31 -0.128677 2 C s 68 0.098168 3 C s
60 -0.096675 3 C s 2 -0.093457 1 C s
30 -0.086656 2 C s 10 0.079716 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898851D-01
MO Center= -2.6D-01, 1.3D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341974 1 C s 64 -0.306981 3 C s
10 0.148804 1 C s 2 -0.126135 1 C s
68 -0.118361 3 C s 36 -0.111904 2 C px
60 0.110432 3 C s 1 -0.084155 1 C s
89 0.083582 4 H s 99 0.082302 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579207D-01
MO Center= 3.8D-01, -8.1D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300906 2 C s 64 -0.232623 3 C s
119 0.140331 7 H s 39 0.132589 2 C s
6 -0.129874 1 C s 129 -0.116692 8 H s
66 0.114944 3 C py 118 0.114548 7 H s
68 -0.110360 3 C s 31 -0.101674 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717581D-01
MO Center= 4.5D-01, -6.8D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204362 3 C px 139 0.171878 9 H s
37 0.158814 2 C py 61 0.151015 3 C px
8 0.126590 1 C py 138 0.125217 9 H s
119 0.121914 7 H s 33 0.117429 2 C py
69 0.097618 3 C px 7 -0.091799 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268163D-01
MO Center= 2.2D-02, -3.9D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225571 3 C py 129 -0.182098 8 H s
36 0.175223 2 C px 62 0.165872 3 C py
7 -0.160780 1 C px 109 0.132363 6 H s
128 -0.125250 8 H s 32 0.122890 2 C px
37 -0.121024 2 C py 70 0.117458 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170758D-01
MO Center= -1.2D+00, 5.6D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276475 1 C pz 99 0.204786 5 H s
5 0.197107 1 C pz 89 -0.184725 4 H s
13 0.166010 1 C pz 98 0.144021 5 H s
88 -0.129621 4 H s 38 0.106798 2 C pz
100 0.092349 5 H s 90 -0.085292 4 H s
Vector 10 Occ=2.000000D+00 E=-3.769837D-01
MO Center= -5.5D-01, 1.1D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226690 1 C py 109 -0.180556 6 H s
4 0.163408 1 C py 65 -0.152483 3 C px
12 0.150133 1 C py 89 0.137973 4 H s
37 -0.132840 2 C py 108 -0.124037 6 H s
139 -0.117092 9 H s 61 -0.111086 3 C px
Vector 11 Occ=2.000000D+00 E=-3.501677D-01
MO Center= 3.5D-01, -5.9D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178723 1 C px 119 -0.176307 7 H s
36 -0.171203 2 C px 129 -0.145988 8 H s
139 0.138455 9 H s 118 -0.130339 7 H s
37 -0.126921 2 C py 3 0.123658 1 C px
65 0.123524 3 C px 32 -0.117483 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631026D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274247 3 C pz 38 0.252604 2 C pz
71 0.235693 3 C pz 42 0.210066 2 C pz
63 0.183129 3 C pz 34 0.167279 2 C pz
99 -0.099616 5 H s 89 0.089403 4 H s
100 -0.083878 5 H s 9 -0.078627 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.687784D-03
MO Center= -6.1D-01, 5.3D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.145034 1 C s 43 -3.698476 2 C s
72 2.448542 3 C s 44 1.835175 2 C px
121 -1.650768 7 H s 45 1.285673 2 C py
101 -1.041610 5 H s 131 -1.033963 8 H s
91 -1.025836 4 H s 111 -0.970069 6 H s
Vector 14 Occ=0.000000D+00 E= 7.013023D-04
MO Center= 5.6D-01, -3.2D-01, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.864755 2 C pz 75 -0.791058 3 C pz
72 -0.549310 3 C s 101 -0.514244 5 H s
43 0.495515 2 C s 42 0.424805 2 C pz
91 0.412326 4 H s 71 -0.356575 3 C pz
38 0.275422 2 C pz 14 -0.270220 1 C s
Vector 15 Occ=0.000000D+00 E= 1.555891D-02
MO Center= 4.9D-01, 3.2D-01, 1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.071471 1 C s 121 2.235100 7 H s
43 -1.842239 2 C s 141 1.804765 9 H s
72 -1.636263 3 C s 111 -1.635286 6 H s
45 -0.848443 2 C py 101 -0.669761 5 H s
73 -0.636234 3 C px 91 -0.621808 4 H s
Vector 16 Occ=0.000000D+00 E= 1.734670D-02
MO Center= 4.9D-01, -1.1D+00, 8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.990845 3 C s 43 -4.315265 2 C s
131 -2.547166 8 H s 141 -1.152178 9 H s
91 1.116645 4 H s 121 0.998419 7 H s
101 0.902161 5 H s 73 -0.523357 3 C px
45 0.494292 2 C py 15 0.482061 1 C px
Vector 17 Occ=0.000000D+00 E= 3.506396D-02
MO Center= -1.4D+00, 1.5D+00, 1.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.648638 5 H s 91 -3.276854 4 H s
43 -1.736144 2 C s 72 1.713361 3 C s
17 -1.607033 1 C pz 45 0.673074 2 C py
73 -0.466026 3 C px 46 0.461312 2 C pz
111 -0.425764 6 H s 14 0.276913 1 C s
Vector 18 Occ=0.000000D+00 E= 4.487265D-02
MO Center= 7.4D-01, -8.4D-02, 5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.697035 9 H s 121 5.333185 7 H s
131 4.341934 8 H s 73 3.796582 3 C px
45 -3.083759 2 C py 44 -2.870576 2 C px
74 2.283730 3 C py 43 -2.262345 2 C s
91 -1.620363 4 H s 101 -1.366942 5 H s
Vector 19 Occ=0.000000D+00 E= 5.577096D-02
MO Center= -9.2D-01, -1.1D+00, -1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.564867 6 H s 131 -4.083549 8 H s
72 -3.781774 3 C s 43 3.246422 2 C s
91 -2.356895 4 H s 141 2.177730 9 H s
16 2.087614 1 C py 101 -1.848795 5 H s
74 -1.791924 3 C py 44 1.708904 2 C px
Vector 20 Occ=0.000000D+00 E= 7.871890D-02
MO Center= -4.1D-01, 1.3D-01, -2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.899096 2 C s 72 -11.124592 3 C s
14 -7.662232 1 C s 45 -4.934054 2 C py
121 4.480361 7 H s 15 -3.348278 1 C px
16 3.061423 1 C py 73 2.655490 3 C px
44 -2.515167 2 C px 101 -2.142606 5 H s
Vector 21 Occ=0.000000D+00 E= 8.760127D-02
MO Center= 5.9D-01, -4.6D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.375031 2 C s 72 -3.113704 3 C s
14 -2.113338 1 C s 91 -1.873745 4 H s
45 -1.453162 2 C py 101 1.433760 5 H s
73 1.071957 3 C px 121 1.076379 7 H s
75 -0.963375 3 C pz 17 -0.690773 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.274431D-02
MO Center= -7.5D-01, -1.5D-01, 1.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.218133 2 C s 72 -4.802924 3 C s
17 -3.810214 1 C pz 46 2.540713 2 C pz
91 -2.356231 4 H s 14 -2.311118 1 C s
45 -2.030972 2 C py 101 1.642408 5 H s
73 1.169987 3 C px 90 -1.167283 4 H s
Vector 23 Occ=0.000000D+00 E= 9.855294D-02
MO Center= -3.8D-01, 1.1D+00, -3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.609905 2 C s 14 -17.738393 1 C s
72 -11.506176 3 C s 45 -5.783968 2 C py
73 5.792490 3 C px 44 -5.622118 2 C px
15 -5.229252 1 C px 121 5.236932 7 H s
141 -4.722486 9 H s 131 3.742530 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116808D-01
MO Center= 5.9D-01, -1.3D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.965979 2 C s 14 -11.753158 1 C s
44 -5.766350 2 C px 73 4.500378 3 C px
72 -4.429752 3 C s 74 -2.484350 3 C py
121 2.302067 7 H s 111 2.213583 6 H s
141 -2.037790 9 H s 15 -2.020898 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218451D-01
MO Center= -8.6D-01, 5.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.301845 1 C s 72 4.299841 3 C s
43 -3.699423 2 C s 111 -3.544830 6 H s
44 3.446953 2 C px 91 -2.676119 4 H s
45 2.653378 2 C py 101 -2.491735 5 H s
141 -2.265978 9 H s 121 -2.155987 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377870D-01
MO Center= 3.0D-01, 1.2D-01, 4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.641870 1 C s 72 -14.480703 3 C s
44 11.640766 2 C px 15 6.670918 1 C px
74 -5.933365 3 C py 121 -5.282348 7 H s
101 2.679062 5 H s 16 -2.508388 1 C py
91 2.446561 4 H s 131 -2.104875 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383061D-01
MO Center= 2.0D-01, -2.8D-01, 3.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.114157 1 C s 72 -7.112121 3 C s
43 -6.942714 2 C s 44 6.426983 2 C px
74 -5.087347 3 C py 131 -4.821749 8 H s
111 -3.621579 6 H s 15 3.049895 1 C px
121 3.035963 7 H s 141 2.254256 9 H s
Vector 28 Occ=0.000000D+00 E= 1.450978D-01
MO Center= 2.2D-01, -3.6D-01, -4.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.598066 3 C s 91 4.235745 4 H s
101 -3.440211 5 H s 131 -3.180062 8 H s
43 -2.879483 2 C s 17 2.552291 1 C pz
111 2.176757 6 H s 141 -2.035948 9 H s
68 -1.825538 3 C s 46 1.804708 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.461486D-01
MO Center= 5.0D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.457769 3 C s 43 -6.346901 2 C s
131 -6.109284 8 H s 44 3.720495 2 C px
111 3.686319 6 H s 101 2.896072 5 H s
68 -2.736429 3 C s 74 -2.571995 3 C py
15 2.282593 1 C px 14 2.043355 1 C s
Vector 30 Occ=0.000000D+00 E= 1.598585D-01
MO Center= 7.4D-01, 3.0D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.507874 3 C s 45 11.131627 2 C py
73 -9.827891 3 C px 14 -9.696296 1 C s
121 -9.590594 7 H s 141 9.101697 9 H s
131 -5.920577 8 H s 43 4.118073 2 C s
15 -3.474336 1 C px 16 -3.040983 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668318D-01
MO Center= -4.4D-01, 4.9D-02, 4.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.380296 3 C s 43 -38.479271 2 C s
45 17.166375 2 C py 44 -16.517591 2 C px
74 14.542059 3 C py 14 -12.920194 1 C s
111 -10.715846 6 H s 16 -8.283911 1 C py
131 7.496252 8 H s 15 -4.738276 1 C px
Vector 32 Occ=0.000000D+00 E= 1.870045D-01
MO Center= -1.1D+00, 8.5D-01, -4.4D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.175276 2 C s 91 3.096182 4 H s
72 -2.870985 3 C s 90 -2.547045 4 H s
101 -2.174863 5 H s 131 1.853606 8 H s
100 1.788079 5 H s 13 -1.749715 1 C pz
73 1.516104 3 C px 141 -1.309174 9 H s
Vector 33 Occ=0.000000D+00 E= 1.974148D-01
MO Center= 5.7D-02, -1.0D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.238037 3 C s 43 -16.425576 2 C s
14 -7.592963 1 C s 73 -6.508653 3 C px
44 -5.930939 2 C px 45 4.834908 2 C py
141 4.064836 9 H s 74 3.038583 3 C py
131 -2.794247 8 H s 15 -2.471324 1 C px
Vector 34 Occ=0.000000D+00 E= 2.083674D-01
MO Center= 1.5D-01, -2.7D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.313908 1 C s 43 -26.262603 2 C s
44 16.563191 2 C px 15 10.117584 1 C px
74 -5.492186 3 C py 131 -4.066090 8 H s
72 -3.970885 3 C s 68 3.844380 3 C s
130 -3.550337 8 H s 45 -2.054821 2 C py
Vector 35 Occ=0.000000D+00 E= 2.243413D-01
MO Center= 3.3D-01, -1.5D-03, 3.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.783332 2 C s 72 -58.210465 3 C s
45 -20.669271 2 C py 14 -20.000165 1 C s
74 -10.866841 3 C py 73 6.638468 3 C px
121 6.565816 7 H s 16 5.985721 1 C py
15 -4.425900 1 C px 39 -4.419150 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612762D-01
MO Center= -4.3D-02, 2.5D-01, -6.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.726701 1 C s 44 15.340029 2 C px
72 -11.414945 3 C s 74 -6.979074 3 C py
121 -6.768738 7 H s 15 6.435284 1 C px
73 -6.328786 3 C px 131 -5.804851 8 H s
141 5.823309 9 H s 43 -5.020470 2 C s
Vector 37 Occ=0.000000D+00 E= 2.906300D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.048154 1 C s 72 -22.099374 3 C s
45 -8.692485 2 C py 10 7.803013 1 C s
73 6.965099 3 C px 100 -5.424913 5 H s
39 -5.187894 2 C s 90 -5.166638 4 H s
44 4.426975 2 C px 110 -4.434341 6 H s
Vector 38 Occ=0.000000D+00 E= 3.502046D-01
MO Center= 3.4D-01, -1.8D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.946194 2 C s 14 19.262159 1 C s
72 16.164584 3 C s 45 13.532326 2 C py
73 -13.259535 3 C px 44 12.319266 2 C px
121 -8.817774 7 H s 141 7.258308 9 H s
131 -6.994537 8 H s 10 5.607233 1 C s
Vector 39 Occ=0.000000D+00 E= 3.761575D-01
MO Center= 2.8D-01, -2.8D-01, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.086567 3 C s 68 8.669592 3 C s
39 -7.443760 2 C s 14 5.971978 1 C s
44 5.247065 2 C px 74 -4.416809 3 C py
43 4.308448 2 C s 41 3.908551 2 C py
70 3.899502 3 C py 45 -2.960669 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061121D-01
MO Center= 2.8D-01, -1.5D-01, 4.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.462052 2 C s 68 -6.582463 3 C s
14 -5.952123 1 C s 72 -5.645631 3 C s
45 -4.141117 2 C py 44 -2.697457 2 C px
15 -2.468816 1 C px 121 2.296141 7 H s
64 2.229880 3 C s 39 -1.933201 2 C s
Vector 41 Occ=0.000000D+00 E= 4.332972D-01
MO Center= -9.5D-01, 1.4D-01, -2.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.606864 2 C s 14 -5.918297 1 C s
39 -3.613637 2 C s 100 2.645775 5 H s
10 -2.526254 1 C s 17 -2.466848 1 C pz
73 -2.186942 3 C px 141 2.072722 9 H s
74 -1.601588 3 C py 130 -1.599113 8 H s
Vector 42 Occ=0.000000D+00 E= 4.399509D-01
MO Center= -3.9D-01, 1.3D-01, 9.4D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.413220 2 C s 14 -11.435485 1 C s
72 -9.606194 3 C s 10 -5.526584 1 C s
74 -4.059365 3 C py 39 -3.338800 2 C s
131 -3.039630 8 H s 90 2.984821 4 H s
141 2.977446 9 H s 45 -2.413461 2 C py
Vector 43 Occ=0.000000D+00 E= 4.594425D-01
MO Center= 7.8D-01, 2.2D-01, 7.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.655961 1 C s 39 -6.627280 2 C s
43 3.533873 2 C s 121 -3.433285 7 H s
120 -3.358799 7 H s 44 3.091443 2 C px
10 2.487925 1 C s 45 2.351442 2 C py
72 2.206211 3 C s 140 -1.999176 9 H s
Vector 44 Occ=0.000000D+00 E= 4.761763D-01
MO Center= -9.1D-01, 2.7D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.550665 3 C s 43 9.928688 2 C s
45 -6.957424 2 C py 16 5.241629 1 C py
111 4.944294 6 H s 68 -4.719108 3 C s
74 -4.392647 3 C py 44 4.179440 2 C px
131 -3.964977 8 H s 10 -3.733652 1 C s
Vector 45 Occ=0.000000D+00 E= 5.060034D-01
MO Center= -4.7D-01, 2.7D-01, -2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.837239 2 C s 72 -6.851101 3 C s
10 -3.351661 1 C s 45 -1.803551 2 C py
13 1.788242 1 C pz 14 -1.646287 1 C s
90 1.450034 4 H s 39 1.236131 2 C s
91 -1.162156 4 H s 6 1.085639 1 C s
Vector 46 Occ=0.000000D+00 E= 5.102429D-01
MO Center= 1.6D-01, -8.6D-02, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.303705 1 C s 43 -12.124206 2 C s
72 9.760546 3 C s 39 -5.461265 2 C s
14 5.095426 1 C s 6 -4.161489 1 C s
130 -2.719628 8 H s 27 -2.291237 1 C dyy
120 2.277180 7 H s 29 -2.159096 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.279532D-01
MO Center= 5.5D-01, -1.5D-01, 6.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.091937 3 C s 45 1.046456 2 C py
13 0.941307 1 C pz 72 0.938167 3 C s
17 -0.728914 1 C pz 101 0.711855 5 H s
90 0.666463 4 H s 91 -0.611737 4 H s
84 -0.589033 3 C dxz 14 -0.547044 1 C s
Vector 48 Occ=0.000000D+00 E= 5.388575D-01
MO Center= 2.6D-01, -5.8D-01, 8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.059421 3 C s 68 -11.300771 3 C s
39 8.951862 2 C s 43 -8.141853 2 C s
10 -4.737575 1 C s 64 3.587005 3 C s
44 -3.508671 2 C px 35 -3.027077 2 C s
14 -2.983541 1 C s 121 2.640375 7 H s
Vector 49 Occ=0.000000D+00 E= 5.528357D-01
MO Center= 5.9D-01, 1.8D-03, 9.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.672357 2 C s 72 -12.563116 3 C s
10 7.188879 1 C s 68 -6.279139 3 C s
14 -3.892764 1 C s 140 3.650361 9 H s
39 -3.544363 2 C s 45 -3.552062 2 C py
74 -2.726240 3 C py 6 -2.389768 1 C s
Vector 50 Occ=0.000000D+00 E= 5.600521D-01
MO Center= -1.1D-01, -5.3D-02, 3.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.507539 1 C s 43 -2.592438 2 C s
39 2.471013 2 C s 100 -2.463680 5 H s
101 2.419473 5 H s 13 2.113442 1 C pz
10 2.076577 1 C s 44 1.856439 2 C px
71 1.278744 3 C pz 91 -1.232889 4 H s
Vector 51 Occ=0.000000D+00 E= 5.629662D-01
MO Center= -5.7D-01, 5.2D-01, -4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.505800 1 C s 44 7.877455 2 C px
72 -7.628594 3 C s 10 5.196944 1 C s
68 4.413359 3 C s 43 -3.932360 2 C s
15 3.889792 1 C px 39 3.845762 2 C s
74 -3.214820 3 C py 90 -3.028663 4 H s
Vector 52 Occ=0.000000D+00 E= 5.862146D-01
MO Center= -5.6D-01, -5.7D-01, -7.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.453214 2 C s 72 -14.971234 3 C s
10 -10.494560 1 C s 45 -5.509463 2 C py
14 -5.303330 1 C s 68 4.841117 3 C s
110 4.486549 6 H s 39 -3.381679 2 C s
6 2.880234 1 C s 131 2.482179 8 H s
Vector 53 Occ=0.000000D+00 E= 6.003511D-01
MO Center= -5.0D-02, 1.9D-01, 9.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.821349 2 C s 72 -2.457749 3 C s
39 -2.297620 2 C s 101 -2.191498 5 H s
91 2.096099 4 H s 13 -2.031495 1 C pz
14 -1.441884 1 C s 71 1.343999 3 C pz
42 -1.299391 2 C pz 90 -1.242497 4 H s
Vector 54 Occ=0.000000D+00 E= 6.074121D-01
MO Center= -2.0D-01, 1.6D-01, -1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.031557 2 C s 72 -19.727148 3 C s
39 -15.541522 2 C s 10 10.306215 1 C s
45 -6.261385 2 C py 14 -4.052436 1 C s
68 3.995826 3 C s 35 3.844863 2 C s
15 -3.422017 1 C px 11 3.398495 1 C px
Vector 55 Occ=0.000000D+00 E= 6.417659D-01
MO Center= 4.3D-01, 6.4D-02, 1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.363299 1 C s 13 1.869557 1 C pz
39 -1.736813 2 C s 72 -1.727686 3 C s
43 1.706437 2 C s 100 -1.679440 5 H s
42 -1.008886 2 C pz 14 0.910712 1 C s
6 -0.613668 1 C s 40 0.605960 2 C px
Vector 56 Occ=0.000000D+00 E= 6.756596D-01
MO Center= 5.0D-01, -9.7D-02, 3.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.871361 2 C s 14 1.810330 1 C s
42 -1.282428 2 C pz 13 1.244155 1 C pz
39 1.136113 2 C s 10 -1.021574 1 C s
44 0.768272 2 C px 72 0.763813 3 C s
28 0.695459 1 C dyz 46 0.676773 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.881032D-01
MO Center= 8.3D-01, -2.5D-01, 9.1D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.358811 1 C s 43 -16.177775 2 C s
44 11.214911 2 C px 73 -9.127891 3 C px
45 8.790450 2 C py 72 8.224697 3 C s
120 -6.461024 7 H s 121 -5.932983 7 H s
130 -5.814017 8 H s 131 -4.581275 8 H s
Vector 58 Occ=0.000000D+00 E= 7.045888D-01
MO Center= -8.6D-01, 2.4D-01, -8.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.177019 1 C s 10 -10.046318 1 C s
72 -8.416268 3 C s 43 -8.097613 2 C s
44 5.188743 2 C px 15 4.588654 1 C px
40 -4.556963 2 C px 11 -4.028114 1 C px
45 -3.881236 2 C py 39 3.786149 2 C s
Vector 59 Occ=0.000000D+00 E= 7.246516D-01
MO Center= 7.2D-01, -2.0D-01, 7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.655582 3 C s 43 22.583670 2 C s
39 -15.715025 2 C s 68 15.581781 3 C s
45 -7.558097 2 C py 74 -6.820881 3 C py
41 6.756675 2 C py 70 6.598825 3 C py
44 5.822548 2 C px 40 -5.255898 2 C px
Vector 60 Occ=0.000000D+00 E= 7.818659D-01
MO Center= -2.0D-01, 3.8D-01, -9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.455019 1 C s 72 -4.424888 3 C s
41 3.919674 2 C py 43 -3.602888 2 C s
45 -2.969986 2 C py 68 2.953697 3 C s
119 -2.315709 7 H s 12 -2.119929 1 C py
39 1.958913 2 C s 121 1.884470 7 H s
Vector 61 Occ=0.000000D+00 E= 7.989659D-01
MO Center= 2.6D-01, -2.4D-01, -9.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.420492 2 C s 10 -4.885662 1 C s
69 4.104120 3 C px 72 3.912697 3 C s
40 -3.804395 2 C px 43 -3.749212 2 C s
68 -3.597911 3 C s 41 -3.388897 2 C py
73 -2.850816 3 C px 45 2.354132 2 C py
Vector 62 Occ=0.000000D+00 E= 8.593495D-01
MO Center= -1.4D+00, 3.5D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.818317 3 C px 40 -0.741338 2 C px
41 -0.716765 2 C py 117 0.699638 6 H pz
106 0.662925 5 H py 72 0.651049 3 C s
96 -0.646903 4 H py 10 -0.643116 1 C s
14 -0.642413 1 C s 68 -0.509448 3 C s
Vector 63 Occ=0.000000D+00 E= 9.144646D-01
MO Center= 1.0D+00, -9.6D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.038258 1 C s 69 3.744701 3 C px
40 -3.618310 2 C px 43 -3.384254 2 C s
44 2.891858 2 C px 70 2.217739 3 C py
39 1.946440 2 C s 72 -1.852547 3 C s
139 -1.808229 9 H s 11 -1.492959 1 C px
Vector 64 Occ=0.000000D+00 E= 9.331531D-01
MO Center= 1.1D-01, 1.0D-01, 7.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.298971 2 C pz 68 -1.227818 3 C s
10 1.126884 1 C s 71 -1.067691 3 C pz
40 0.926537 2 C px 86 -0.859868 3 C dyz
147 0.823838 9 H pz 72 0.753310 3 C s
89 -0.625165 4 H s 14 -0.600504 1 C s
Vector 65 Occ=0.000000D+00 E= 9.417278D-01
MO Center= 2.9D-01, -4.2D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.878397 1 C s 72 6.253594 3 C s
39 -5.901014 2 C s 40 5.775571 2 C px
11 3.198485 1 C px 45 3.149105 2 C py
14 -1.975726 1 C s 120 -1.871832 7 H s
69 -1.734152 3 C px 43 -1.473542 2 C s
Vector 66 Occ=0.000000D+00 E= 1.005511D+00
MO Center= 1.6D-01, -1.2D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.454799 1 C dyz 89 1.074231 4 H s
99 -0.855564 5 H s 26 -0.841304 1 C dxz
14 0.766179 1 C s 137 -0.766083 8 H pz
86 -0.744335 3 C dyz 57 0.680233 2 C dyz
71 0.677918 3 C pz 147 -0.674279 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.012388D+00
MO Center= 5.6D-01, -7.7D-02, 5.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.687822 2 C pz 71 -1.363985 3 C pz
10 1.216848 1 C s 127 -1.117027 7 H pz
39 -1.095556 2 C s 137 0.981933 8 H pz
13 -0.854515 1 C pz 84 0.532371 3 C dxz
26 -0.468241 1 C dxz 41 0.427590 2 C py
Vector 68 Occ=0.000000D+00 E= 1.054739D+00
MO Center= -3.7D-02, -1.7D-03, -2.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.816380 2 C s 10 -7.701491 1 C s
41 -4.510491 2 C py 35 -3.667152 2 C s
43 -2.908228 2 C s 68 -2.669472 3 C s
6 2.601910 1 C s 72 2.441076 3 C s
58 -2.345155 2 C dzz 27 2.151537 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.095556D+00
MO Center= -7.9D-01, 4.0D-02, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.096537 2 C s 72 -6.310039 3 C s
14 -4.536275 1 C s 45 -3.761745 2 C py
12 -3.431772 1 C py 39 -3.416250 2 C s
68 -2.448759 3 C s 16 2.392186 1 C py
111 2.168183 6 H s 41 2.106465 2 C py
Vector 70 Occ=0.000000D+00 E= 1.106817D+00
MO Center= -2.1D-01, -1.5D-01, -3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.452353 1 C pz 43 -1.947435 2 C s
99 -1.738894 5 H s 39 1.706740 2 C s
89 1.640023 4 H s 28 1.531410 1 C dyz
72 1.374371 3 C s 86 1.343689 3 C dyz
42 -1.328638 2 C pz 84 -1.309024 3 C dxz
Vector 71 Occ=0.000000D+00 E= 1.136020D+00
MO Center= 3.1D-02, -2.3D-01, 2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.189197 1 C s 43 -5.412139 2 C s
68 4.146027 3 C s 40 -3.733451 2 C px
70 3.645407 3 C py 44 2.793586 2 C px
41 2.768723 2 C py 35 -2.299923 2 C s
12 -2.137467 1 C py 10 -2.067050 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161026D+00
MO Center= -4.0D-01, -3.9D-02, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.759804 1 C pz 43 2.409259 2 C s
72 -1.855139 3 C s 84 1.393842 3 C dxz
14 -1.332254 1 C s 12 1.100880 1 C py
26 1.100466 1 C dxz 55 1.012608 2 C dxz
99 -0.958869 5 H s 11 -0.881940 1 C px
Vector 73 Occ=0.000000D+00 E= 1.175476D+00
MO Center= -8.3D-01, 2.2D-01, -6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.842437 2 C s 72 -5.125714 3 C s
10 -4.799113 1 C s 11 -3.889081 1 C px
35 2.828699 2 C s 56 2.435852 2 C dyy
64 -2.390846 3 C s 14 -2.061979 1 C s
41 -1.966355 2 C py 53 1.822585 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.195570D+00
MO Center= -2.8D-01, 1.2D-01, 3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.678042 1 C s 68 4.119442 3 C s
39 -2.733611 2 C s 12 -2.713826 1 C py
64 -2.112290 3 C s 45 2.044480 2 C py
82 -1.958803 3 C dxx 120 -1.824419 7 H s
14 1.644465 1 C s 72 1.629466 3 C s
Vector 75 Occ=0.000000D+00 E= 1.237404D+00
MO Center= -6.4D-02, 7.8D-02, 2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.859458 3 C s 39 -3.263320 2 C s
64 -2.963851 3 C s 69 -2.122701 3 C px
85 -2.070672 3 C dyy 82 -1.886962 3 C dxx
41 1.819762 2 C py 87 -1.739813 3 C dzz
86 -1.659023 3 C dyz 99 -1.387675 5 H s
Vector 76 Occ=0.000000D+00 E= 1.256944D+00
MO Center= 1.3D-01, 5.3D-02, -2.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.679326 3 C s 64 -3.112689 3 C s
39 -2.390235 2 C s 69 -2.360785 3 C px
87 -2.147380 3 C dzz 10 -2.136091 1 C s
85 -2.092432 3 C dyy 82 -1.988404 3 C dxx
41 1.914033 2 C py 29 1.612520 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.298325D+00
MO Center= 2.9D-01, -1.1D-01, 4.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.228234 3 C s 72 -7.546041 3 C s
10 -6.662264 1 C s 43 5.942533 2 C s
39 -5.087455 2 C s 40 -3.620419 2 C px
11 -3.402185 1 C px 70 3.234369 3 C py
41 2.583160 2 C py 35 2.181007 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302676D+00
MO Center= -3.7D-01, 7.6D-01, -9.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.995524 1 C s 40 7.291275 2 C px
72 6.668131 3 C s 68 -6.392512 3 C s
43 -4.676111 2 C s 41 -2.175802 2 C py
70 -2.177906 3 C py 11 2.105458 1 C px
44 -1.969040 2 C px 45 1.830612 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386599D+00
MO Center= -1.7D-02, 3.3D-02, -5.7D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.284519 2 C s 43 -17.638039 2 C s
72 13.673477 3 C s 68 -8.512633 3 C s
41 -4.484316 2 C py 35 -4.103541 2 C s
58 -3.675298 2 C dzz 45 3.271557 2 C py
56 -2.977420 2 C dyy 74 2.942292 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390921D+00
MO Center= -4.9D-01, 4.8D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.479179 1 C pz 57 1.885168 2 C dyz
90 1.747199 4 H s 100 -1.682287 5 H s
84 -1.613899 3 C dxz 43 1.582113 2 C s
39 -1.557754 2 C s 99 -1.478411 5 H s
89 1.436516 4 H s 9 1.314772 1 C pz
Vector 81 Occ=0.000000D+00 E= 1.412172D+00
MO Center= -4.6D-01, 1.7D-01, 4.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.965978 3 C s 43 -4.997948 2 C s
10 -3.048940 1 C s 109 -2.889545 6 H s
44 -2.818575 2 C px 27 2.670060 1 C dyy
74 2.376694 3 C py 6 2.285074 1 C s
12 -2.293157 1 C py 24 2.053045 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.425801D+00
MO Center= 3.6D-01, 9.6D-02, 4.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.158675 3 C s 72 -4.303989 3 C s
43 3.815776 2 C s 70 3.708098 3 C py
41 3.449685 2 C py 10 -2.848230 1 C s
83 -2.369717 3 C dxy 129 2.155909 8 H s
39 -1.936190 2 C s 40 -1.816750 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442284D+00
MO Center= -7.8D-01, 1.1D-01, -1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.351404 1 C dyz 99 -2.473755 5 H s
89 2.346704 4 H s 57 -2.279624 2 C dyz
13 1.972957 1 C pz 55 1.478075 2 C dxz
68 -1.359222 3 C s 86 -1.270941 3 C dyz
91 -1.215640 4 H s 10 -1.162795 1 C s
Vector 84 Occ=0.000000D+00 E= 1.450439D+00
MO Center= -4.0D-01, -2.6D-01, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.450695 1 C s 39 -7.267338 2 C s
72 -5.345027 3 C s 43 4.959275 2 C s
29 -4.710624 1 C dzz 6 -4.179935 1 C s
68 3.822919 3 C s 24 -3.479402 1 C dxx
89 2.440649 4 H s 44 2.407819 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478567D+00
MO Center= 5.3D-01, -4.1D-01, 1.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.680742 3 C s 10 9.029680 1 C s
72 -7.277932 3 C s 39 -6.453663 2 C s
85 -4.777278 3 C dyy 64 -4.174157 3 C s
35 3.653739 2 C s 6 -3.526905 1 C s
27 -3.077568 1 C dyy 82 -3.005031 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511590D+00
MO Center= 6.0D-01, -1.1D+00, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.066552 1 C s 68 7.348118 3 C s
43 -6.274432 2 C s 44 5.955045 2 C px
130 -3.873114 8 H s 39 -3.651083 2 C s
10 3.452339 1 C s 73 -3.207004 3 C px
45 2.964876 2 C py 121 -2.845146 7 H s
Vector 87 Occ=0.000000D+00 E= 1.522223D+00
MO Center= -9.4D-02, 3.2D-01, 3.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.926582 2 C s 26 3.851210 1 C dxz
43 3.297898 2 C s 14 -2.789379 1 C s
99 2.774678 5 H s 55 2.335684 2 C dxz
44 -1.998134 2 C px 45 -1.979130 2 C py
73 1.982936 3 C px 89 -1.937208 4 H s
Vector 88 Occ=0.000000D+00 E= 1.531943D+00
MO Center= 7.1D-01, 2.9D-01, 1.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.938517 2 C s 39 9.526414 2 C s
14 7.378655 1 C s 72 6.014545 3 C s
45 5.193791 2 C py 73 -4.703577 3 C px
44 4.315031 2 C px 120 -4.141197 7 H s
121 -2.885487 7 H s 70 -2.736666 3 C py
Vector 89 Occ=0.000000D+00 E= 1.557149D+00
MO Center= -5.8D-01, -7.8D-02, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.154178 1 C s 43 -8.134719 2 C s
10 7.780535 1 C s 72 3.580305 3 C s
110 -2.922056 6 H s 39 2.833411 2 C s
129 2.570049 8 H s 139 -2.452483 9 H s
68 -2.404271 3 C s 24 -2.170728 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.596694D+00
MO Center= -8.5D-01, 1.5D-01, -8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.081720 1 C s 72 -7.819280 3 C s
6 6.239882 1 C s 27 4.248353 1 C dyy
10 -3.864893 1 C s 29 3.568008 1 C dzz
89 -3.392982 4 H s 99 -3.021225 5 H s
45 -2.979879 2 C py 11 -2.860865 1 C px
Vector 91 Occ=0.000000D+00 E= 1.724334D+00
MO Center= -2.4D-01, 5.0D-01, -4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.260493 1 C s 54 5.154359 2 C dxy
43 -5.027349 2 C s 25 4.479250 1 C dxy
10 -4.085388 1 C s 39 3.967570 2 C s
109 -3.509748 6 H s 6 3.015852 1 C s
56 -2.994028 2 C dyy 64 2.779865 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860341D+00
MO Center= 1.8D-01, 3.5D-02, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.672412 7 H s 56 -6.924185 2 C dyy
82 6.435885 3 C dxx 10 -6.283854 1 C s
139 -6.273054 9 H s 54 -5.641903 2 C dxy
72 -3.853881 3 C s 35 -3.761454 2 C s
43 3.643004 2 C s 64 2.623744 3 C s
Vector 93 Occ=0.000000D+00 E= 1.999036D+00
MO Center= 3.9D-01, -2.6D-02, 4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.607484 2 C dxx 64 6.616774 3 C s
14 6.517593 1 C s 129 -6.321111 8 H s
6 6.125829 1 C s 10 -5.961778 1 C s
85 5.902940 3 C dyy 43 -5.613529 2 C s
82 5.566183 3 C dxx 35 -4.863496 2 C s
Vector 94 Occ=0.000000D+00 E= 2.575137D+00
MO Center= -9.2D-01, 4.3D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.584837 4 H s 99 -2.236050 5 H s
43 -1.713948 2 C s 13 1.561694 1 C pz
72 1.517877 3 C s 17 -1.083081 1 C pz
88 -1.017768 4 H s 98 0.940330 5 H s
101 0.842323 5 H s 91 -0.793943 4 H s
Vector 95 Occ=0.000000D+00 E= 2.683484D+00
MO Center= -1.0D+00, -1.7D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.694525 2 C s 109 3.720259 6 H s
68 -3.606386 3 C s 10 -2.981069 1 C s
139 -2.832708 9 H s 12 2.388785 1 C py
82 2.373376 3 C dxx 35 -2.112422 2 C s
41 -2.077753 2 C py 64 2.054837 3 C s
Vector 96 Occ=0.000000D+00 E= 2.742573D+00
MO Center= 5.5D-01, 5.1D-02, 5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.207588 7 H s 129 -3.358896 8 H s
39 3.067248 2 C s 35 -2.802539 2 C s
56 -2.642024 2 C dyy 68 -2.234943 3 C s
72 2.103415 3 C s 64 2.076982 3 C s
41 -2.019613 2 C py 6 1.877695 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761869D+00
MO Center= 3.1D-01, 9.0D-02, 1.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.600520 4 H s 99 -1.243208 5 H s
38 1.102410 2 C pz 67 0.953848 3 C pz
34 -0.899302 2 C pz 13 0.888268 1 C pz
26 -0.809811 1 C dxz 63 -0.775863 3 C pz
42 -0.666395 2 C pz 9 0.643509 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810973D+00
MO Center= 4.8D-01, -2.5D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.441736 3 C s 139 3.531063 9 H s
14 -3.339957 1 C s 129 3.242923 8 H s
43 -2.784929 2 C s 68 -2.463992 3 C s
99 -2.207631 5 H s 45 2.194167 2 C py
89 -2.069219 4 H s 41 -1.862224 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898194D+00
MO Center= 7.2D-01, -3.3D-01, 9.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.281770 2 C pz 67 -1.256347 3 C pz
63 0.890536 3 C pz 34 -0.857592 2 C pz
86 -0.732261 3 C dyz 84 0.544949 3 C dxz
57 -0.537738 2 C dyz 26 -0.524389 1 C dxz
80 0.395968 3 C dyz 71 0.369570 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.941230D+00
MO Center= 6.3D-01, -3.9D-01, 9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.951196 9 H s 69 -2.938143 3 C px
6 -2.714153 1 C s 109 2.610588 6 H s
39 -2.438958 2 C s 53 2.130498 2 C dxx
35 2.022798 2 C s 64 -1.924606 3 C s
119 -1.900449 7 H s 99 1.841631 5 H s
Vector 101 Occ=0.000000D+00 E= 3.049104D+00
MO Center= -3.1D-01, 8.5D-02, -4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.176934 1 C s 43 -4.711610 2 C s
129 3.885034 8 H s 64 -3.744163 3 C s
89 3.415990 4 H s 6 -3.342411 1 C s
99 3.280692 5 H s 85 -2.961617 3 C dyy
109 2.767844 6 H s 82 -2.564802 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113493D+00
MO Center= -2.5D-01, 2.2D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.922321 4 H s 99 -1.521980 5 H s
13 1.351515 1 C pz 28 0.867467 1 C dyz
78 -0.803896 3 C dxz 51 -0.797894 2 C dyz
9 0.690456 1 C pz 22 -0.623405 1 C dyz
57 0.573111 2 C dyz 88 -0.554041 4 H s
Vector 103 Occ=0.000000D+00 E= 3.153973D+00
MO Center= -2.7D-01, 3.6D-02, 4.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.918828 1 C s 99 -2.285120 5 H s
119 -1.743308 7 H s 53 1.410409 2 C dxx
35 1.385425 2 C s 40 1.388933 2 C px
12 1.172263 1 C py 39 -1.127499 2 C s
109 1.086578 6 H s 139 1.062276 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158742D+00
MO Center= 6.1D-01, -4.1D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.202137 3 C dyz 10 1.155981 1 C s
89 -1.047629 4 H s 26 0.984534 1 C dxz
49 0.811167 2 C dxz 119 -0.716373 7 H s
40 0.671926 2 C px 13 -0.644310 1 C pz
86 -0.620291 3 C dyz 78 0.601321 3 C dxz
Vector 105 Occ=0.000000D+00 E= 3.172632D+00
MO Center= 4.0D-01, -2.4D-01, 4.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.296732 3 C s 43 2.139303 2 C s
68 -2.111291 3 C s 82 1.915102 3 C dxx
139 -1.872562 9 H s 54 1.592145 2 C dxy
72 -1.425324 3 C s 39 -1.403057 2 C s
83 1.208080 3 C dxy 87 1.085298 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.211192D+00
MO Center= -6.4D-02, 1.3D-01, 3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.970247 1 C s 40 3.005854 2 C px
119 -2.310644 7 H s 41 1.920449 2 C py
109 -1.710411 6 H s 70 -1.507299 3 C py
69 -1.450428 3 C px 89 -1.362217 4 H s
14 -1.287143 1 C s 11 1.256573 1 C px
Vector 107 Occ=0.000000D+00 E= 3.224174D+00
MO Center= -3.3D-01, 1.2D-01, -1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.463112 1 C s 40 1.397174 2 C px
109 -1.023711 6 H s 28 0.966837 1 C dyz
26 -0.933857 1 C dxz 119 -0.925837 7 H s
14 -0.826934 1 C s 70 -0.771091 3 C py
20 0.740140 1 C dxz 78 0.736944 3 C dxz
Vector 108 Occ=0.000000D+00 E= 3.241357D+00
MO Center= -1.6D-01, -8.2D-02, -1.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.619466 3 C s 43 -2.784546 2 C s
41 2.177336 2 C py 25 -1.933256 1 C dxy
69 -1.820076 3 C px 72 1.799394 3 C s
14 1.718081 1 C s 83 -1.500879 3 C dxy
39 -1.462810 2 C s 109 1.456273 6 H s
Vector 109 Occ=0.000000D+00 E= 3.392064D+00
MO Center= 4.3D-01, -2.3D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.993887 1 C s 40 4.921348 2 C px
72 4.553644 3 C s 39 -3.062244 2 C s
11 2.718527 1 C px 43 -2.670571 2 C s
45 2.352299 2 C py 68 -2.195147 3 C s
70 -1.786874 3 C py 119 -1.768352 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414178D+00
MO Center= -1.7D-01, 2.7D-01, -3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.047552 2 C dyz 9 1.035388 1 C pz
26 -1.025089 1 C dxz 72 -1.019778 3 C s
49 -0.998465 2 C dxz 43 0.925485 2 C s
10 -0.895307 1 C s 55 0.771209 2 C dxz
28 -0.763025 1 C dyz 99 -0.759649 5 H s
Vector 111 Occ=0.000000D+00 E= 3.442843D+00
MO Center= 5.1D-02, 1.3D-01, -4.8D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.090848 3 C s 68 -4.074796 3 C s
43 -3.690543 2 C s 44 -2.622175 2 C px
89 2.575322 4 H s 41 -2.346365 2 C py
99 2.324933 5 H s 6 -2.299652 1 C s
39 2.112404 2 C s 74 1.940112 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482615D+00
MO Center= 1.2D-01, -2.4D-01, 2.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.026732 9 H s 64 -1.857697 3 C s
65 -1.852034 3 C px 82 -1.754218 3 C dxx
145 -1.635528 9 H px 25 1.529384 1 C dxy
14 -1.267497 1 C s 39 1.267992 2 C s
41 -1.271872 2 C py 10 -0.917105 1 C s
Vector 113 Occ=0.000000D+00 E= 3.528270D+00
MO Center= -3.3D-01, 2.1D-01, -7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.596562 1 C dxz 55 1.497680 2 C dxz
13 1.467997 1 C pz 28 1.414391 1 C dyz
89 1.094767 4 H s 42 -1.040194 2 C pz
20 -0.985518 1 C dxz 129 -0.960024 8 H s
22 -0.905385 1 C dyz 109 0.905368 6 H s
Vector 114 Occ=0.000000D+00 E= 3.539297D+00
MO Center= -2.0D-01, 4.4D-02, 7.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.299244 6 H s 129 -3.197576 8 H s
64 3.038631 3 C s 85 2.193298 3 C dyy
139 -2.004258 9 H s 8 1.984839 1 C py
68 -1.863547 3 C s 12 1.731434 1 C py
82 1.680822 3 C dxx 6 -1.587444 1 C s
Vector 115 Occ=0.000000D+00 E= 3.587681D+00
MO Center= -1.0D+00, 3.4D-01, -1.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -3.435819 5 H s 9 3.294533 1 C pz
89 3.171291 4 H s 28 2.802264 1 C dyz
13 2.478208 1 C pz 5 -1.285967 1 C pz
26 -1.252625 1 C dxz 107 1.070847 5 H pz
97 1.064733 4 H pz 105 -0.879788 5 H px
Vector 116 Occ=0.000000D+00 E= 3.605054D+00
MO Center= 9.1D-02, -1.1D-02, 5.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.075392 2 C s 43 -2.690030 2 C s
119 -2.310110 7 H s 53 2.150397 2 C dxx
11 -1.964693 1 C px 66 -1.870530 3 C py
35 1.829318 2 C s 14 1.641752 1 C s
109 -1.575864 6 H s 70 -1.482900 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667409D+00
MO Center= -1.1D-01, -1.1D-02, -6.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.530547 2 C s 43 -4.398264 2 C s
64 -4.266743 3 C s 129 4.113691 8 H s
85 -3.512258 3 C dyy 53 2.999661 2 C dxx
139 2.959026 9 H s 82 -2.879353 3 C dxx
14 2.700302 1 C s 109 2.459080 6 H s
Vector 118 Occ=0.000000D+00 E= 3.675828D+00
MO Center= 4.2D-01, -8.3D-02, 3.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.565551 2 C s 43 -1.324908 2 C s
57 1.133644 2 C dyz 86 1.091494 3 C dyz
51 -1.043444 2 C dyz 64 -1.032281 3 C s
55 -1.022550 2 C dxz 109 1.009622 6 H s
49 0.985532 2 C dxz 80 -0.879900 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.747853D+00
MO Center= 1.2D-01, 8.9D-02, -1.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.816185 2 C dxy 83 -3.244073 3 C dxy
72 -2.652882 3 C s 14 2.349332 1 C s
37 2.348697 2 C py 119 -2.276633 7 H s
66 2.092438 3 C py 129 1.913162 8 H s
25 1.880134 1 C dxy 68 1.670205 3 C s
Vector 120 Occ=0.000000D+00 E= 3.794918D+00
MO Center= -9.4D-01, 2.1D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.678046 1 C s 139 1.622562 9 H s
44 1.487613 2 C px 83 -1.415166 3 C dxy
129 1.355168 8 H s 68 1.304824 3 C s
41 1.173724 2 C py 40 -1.139524 2 C px
6 -1.071031 1 C s 65 -1.037400 3 C px
Vector 121 Occ=0.000000D+00 E= 3.815340D+00
MO Center= -3.6D-01, -1.3D-02, 3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.338412 8 H s 56 -2.013802 2 C dyy
6 -1.845488 1 C s 44 1.837838 2 C px
14 1.804411 1 C s 29 -1.762585 1 C dzz
40 -1.762231 2 C px 119 1.761858 7 H s
139 1.748316 9 H s 83 -1.711290 3 C dxy
Vector 122 Occ=0.000000D+00 E= 3.828916D+00
MO Center= 3.5D-01, -2.7D-01, 3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.522666 7 H s 139 -4.439923 9 H s
82 4.065920 3 C dxx 54 -3.390914 2 C dxy
56 -3.238634 2 C dyy 65 2.266793 3 C px
37 -1.796168 2 C py 35 -1.767315 2 C s
68 -1.727986 3 C s 145 1.547008 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935486D+00
MO Center= 8.3D-01, 1.1D-02, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.703073 7 H pz 144 0.657420 9 H pz
55 0.652712 2 C dxz 127 -0.569400 7 H pz
134 0.533901 8 H pz 49 -0.501385 2 C dxz
86 -0.480880 3 C dyz 137 -0.470718 8 H pz
147 -0.459711 9 H pz 43 -0.417159 2 C s
Vector 124 Occ=0.000000D+00 E= 3.946067D+00
MO Center= -9.3D-01, 2.1D-01, -2.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.922336 1 C dxz 99 0.717139 5 H s
9 -0.675642 1 C pz 102 0.640327 5 H px
92 -0.636313 4 H px 107 -0.581488 5 H pz
20 -0.577735 1 C dxz 134 0.575912 8 H pz
68 -0.490317 3 C s 95 0.482800 4 H px
Vector 125 Occ=0.000000D+00 E= 3.994338D+00
MO Center= 1.0D+00, -5.8D-01, 7.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.973565 2 C s 14 -1.256664 1 C s
10 -1.000749 1 C s 72 -0.881085 3 C s
56 0.863992 2 C dyy 53 -0.757894 2 C dxx
143 -0.715215 9 H py 84 -0.662199 3 C dxz
12 0.635030 1 C py 119 -0.597077 7 H s
Vector 126 Occ=0.000000D+00 E= 3.996187D+00
MO Center= 1.0D+00, -4.1D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.651460 2 C s 14 -1.370658 1 C s
144 0.760455 9 H pz 10 -0.728587 1 C s
78 -0.706939 3 C dxz 84 0.702009 3 C dxz
147 -0.667618 9 H pz 53 -0.550289 2 C dxx
12 0.522413 1 C py 110 0.514617 6 H s
Vector 127 Occ=0.000000D+00 E= 4.010008D+00
MO Center= -4.9D-01, 2.7D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.825588 3 C s 43 -2.497527 2 C s
45 1.955744 2 C py 68 -1.828697 3 C s
40 1.554334 2 C px 10 1.521332 1 C s
39 1.512242 2 C s 54 -1.499302 2 C dxy
73 -1.183669 3 C px 82 1.101960 3 C dxx
Vector 128 Occ=0.000000D+00 E= 4.019823D+00
MO Center= 2.6D-01, 1.1D-02, -8.1D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.861014 3 C s 43 -1.652278 2 C s
45 0.909085 2 C py 57 -0.800611 2 C dyz
10 0.793492 1 C s 54 -0.737077 2 C dxy
40 0.723416 2 C px 134 0.687750 8 H pz
124 -0.666213 7 H pz 51 0.623697 2 C dyz
Vector 129 Occ=0.000000D+00 E= 4.055643D+00
MO Center= -4.9D-01, 1.8D-01, -7.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.315090 1 C s 39 -3.100607 2 C s
72 -3.037964 3 C s 68 1.532965 3 C s
129 -1.510786 8 H s 36 -1.312473 2 C px
119 1.280389 7 H s 109 -1.272342 6 H s
44 1.214971 2 C px 7 -1.174347 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114640D+00
MO Center= -1.3D+00, 5.8D-02, -2.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.939680 1 C dyz 114 0.921543 6 H pz
13 0.912625 1 C pz 117 -0.901253 6 H pz
22 0.618029 1 C dyz 9 -0.579446 1 C pz
20 0.544395 1 C dxz 26 -0.512660 1 C dxz
93 0.490593 4 H py 42 -0.428212 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.131803D+00
MO Center= -1.3D+00, 7.6D-01, -3.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.252248 2 C s 12 1.205179 1 C py
72 -1.043220 3 C s 119 1.012793 7 H s
10 -0.920760 1 C s 54 -0.921050 2 C dxy
27 0.859961 1 C dyy 41 -0.815267 2 C py
106 -0.761891 5 H py 103 0.745324 5 H py
Vector 132 Occ=0.000000D+00 E= 4.152791D+00
MO Center= -3.2D-01, -1.0D-01, -5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.508215 2 C s 119 3.410577 7 H s
43 -3.119946 2 C s 10 -2.971049 1 C s
56 -2.887144 2 C dyy 14 2.815008 1 C s
35 -2.467173 2 C s 82 1.978893 3 C dxx
54 -1.872820 2 C dxy 64 1.836261 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201458D+00
MO Center= 5.3D-01, -5.2D-01, 8.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.728047 3 C s 39 -3.420264 2 C s
72 -3.124828 3 C s 43 2.914555 2 C s
64 -1.948684 3 C s 70 1.837430 3 C py
10 -1.669841 1 C s 35 1.569500 2 C s
40 -1.567349 2 C px 56 1.569797 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.268787D+00
MO Center= -3.5D-01, 6.8D-01, -7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.725604 3 C s 39 -3.208240 2 C s
41 2.360811 2 C py 14 1.920283 1 C s
53 1.887680 2 C dxx 72 -1.889473 3 C s
85 -1.614594 3 C dyy 54 -1.263421 2 C dxy
129 1.229945 8 H s 10 1.192097 1 C s
Vector 135 Occ=0.000000D+00 E= 4.443299D+00
MO Center= 3.6D-03, 5.2D-02, 3.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.603195 1 C s 39 3.216804 2 C s
139 2.765323 9 H s 43 -2.518820 2 C s
68 -2.317117 3 C s 119 -2.177973 7 H s
82 -2.100663 3 C dxx 129 1.795948 8 H s
54 1.355542 2 C dxy 64 -1.311836 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643289D+00
MO Center= 7.3D-01, -3.4D-01, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.341918 1 C s 43 -3.781099 2 C s
129 -2.444676 8 H s 53 -2.009840 2 C dxx
85 2.014974 3 C dyy 44 1.926618 2 C px
68 1.935388 3 C s 35 -1.912131 2 C s
139 -1.867111 9 H s 6 1.710434 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913418D+00
MO Center= 6.1D-02, 3.6D-01, -5.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.227489 1 C s 53 -2.170222 2 C dxx
10 -1.907259 1 C s 139 -1.902942 9 H s
24 1.734735 1 C dxx 7 1.667303 1 C px
36 1.529212 2 C px 82 1.422425 3 C dxx
64 1.407749 3 C s 29 1.364184 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050877D+00
MO Center= -1.4D+00, 7.0D-01, -1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.409379 1 C pz 22 1.214605 1 C dyz
20 -0.944043 1 C dxz 89 0.869704 4 H s
99 -0.865330 5 H s 94 0.744207 4 H pz
43 -0.716822 2 C s 104 0.692622 5 H pz
72 0.668945 3 C s 90 -0.551112 4 H s
Vector 139 Occ=0.000000D+00 E= 5.063903D+00
MO Center= 3.4D-01, -7.3D-01, 8.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.851921 2 C px 14 1.800510 1 C s
73 -1.237401 3 C px 66 1.181772 3 C py
130 -1.115076 8 H s 74 -1.018818 3 C py
140 0.940584 9 H s 77 -0.821882 3 C dxy
133 0.780593 8 H py 121 -0.773915 7 H s
Vector 140 Occ=0.000000D+00 E= 5.184392D+00
MO Center= 3.5D-01, -8.7D-02, 3.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.033983 2 C s 54 -2.801656 2 C dxy
37 -2.619702 2 C py 66 -2.381548 3 C py
72 -2.353911 3 C s 119 2.159238 7 H s
83 1.815530 3 C dxy 139 -1.612824 9 H s
39 -1.550181 2 C s 65 1.513587 3 C px
Vector 141 Occ=0.000000D+00 E= 5.222291D+00
MO Center= -3.3D-01, -3.8D-02, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.584899 2 C dyy 119 -2.274264 7 H s
82 -2.031884 3 C dxx 54 2.000773 2 C dxy
35 1.634613 2 C s 72 1.513506 3 C s
8 1.397457 1 C py 43 -1.386170 2 C s
64 -1.371374 3 C s 45 1.364429 2 C py
Vector 142 Occ=0.000000D+00 E= 8.655247D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.378992 3 C s 43 5.343103 2 C s
39 -4.743608 2 C s 35 -4.431941 2 C s
68 -3.486008 3 C s 14 -2.767851 1 C s
72 -2.373244 3 C s 76 2.295418 3 C dxx
79 2.265911 3 C dyy 81 2.271311 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812684D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.156758 1 C s 6 6.663147 1 C s
21 -3.165591 1 C dyy 23 -3.175208 1 C dzz
18 -3.131308 1 C dxx 27 -2.504002 1 C dyy
24 -2.395912 1 C dxx 29 -2.403093 1 C dzz
43 -2.255453 2 C s 14 1.866391 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948620D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761425 2 C s 68 -5.901122 3 C s
35 4.404289 2 C s 64 -4.262087 3 C s
43 -3.752851 2 C s 72 3.764878 3 C s
50 -2.317101 2 C dyy 52 -2.307032 2 C dzz
47 -2.272930 2 C dxx 79 2.193038 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465766D+01
MO Center= 6.8D-01, -2.6D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.179128 2 C s 64 -5.097605 3 C s
39 -4.992021 2 C s 68 -4.772679 3 C s
35 -3.397166 2 C s 14 -3.327351 1 C s
60 3.339550 3 C s 31 2.811201 2 C s
72 -2.190044 3 C s 53 2.007939 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532455D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.672880 1 C s 6 5.678939 1 C s
2 -4.383092 1 C s 39 -3.586302 2 C s
27 -2.772082 1 C dyy 23 -2.691986 1 C dzz
21 -2.672096 1 C dyy 18 -2.630602 1 C dxx
24 -2.614596 1 C dxx 29 -2.584377 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561294D+01
MO Center= 5.9D-01, -1.3D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.825258 2 C s 68 -6.687291 3 C s
43 -5.491213 2 C s 72 4.887573 3 C s
35 4.169996 2 C s 64 -3.655261 3 C s
31 -3.354544 2 C s 60 3.013856 3 C s
53 -2.491050 2 C dxx 58 -2.262591 2 C dzz
center of mass
--------------
x = 0.05165996 y = -0.00375164 z = 0.00455988
moments of inertia (a.u.)
------------------
69.556308562488 59.741072120542 -19.318194196974
59.741072120542 165.146875199786 9.845187064425
-19.318194196974 9.845187064425 218.414607892047
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138337 -0.069168 -0.069168 -0.000000
1 0 1 0 0.093838 0.046919 0.046919 0.000000
1 0 0 1 -0.012363 -0.006182 -0.006182 0.000000
2 2 0 0 -14.574933 -58.008589 -58.008589 101.442244
2 1 1 0 0.025809 17.855414 17.855414 -35.685019
2 1 0 1 0.196982 -5.953906 -5.953906 12.104795
2 0 2 0 -14.240887 -28.902199 -28.902199 43.563510
2 0 1 1 -0.145201 3.020500 3.020500 -6.186201
2 0 0 2 -16.387322 -11.756439 -11.756439 7.125555
Task times cpu: 31.0s wall: 32.1s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17384517 0.38071767 -0.14442908
2 C 6.0000 0.31655983 0.35075667 0.00477292
3 C 6.0000 1.05040583 -0.74538633 0.15637392
4 H 1.0000 -1.47450317 1.00792867 -0.98673708
5 H 1.0000 -1.64481917 0.80580667 0.74570192
6 H 1.0000 -1.58064817 -0.61837133 -0.29875908
7 H 1.0000 0.81603683 1.31493467 -0.00604408
8 H 1.0000 0.60062283 -1.73077033 0.17567492
9 H 1.0000 2.12458783 -0.69605633 0.26985692
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8633545206
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22838
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53986
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62066
18 Bend 4 1 6 108.32884
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -131.58219
24 Torsion 3 2 1 5 109.99782
25 Torsion 3 2 1 6 -10.51678
26 Torsion 4 1 2 7 48.97584
27 Torsion 5 1 2 7 -69.44415
28 Torsion 6 1 2 7 170.04125
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17384517 0.38071767 -0.14442908
C 0.31655983 0.35075667 0.00477292
C 1.05040583 -0.74538633 0.15637392
H -1.47450317 1.00792867 -0.98673708
H -1.64481917 0.80580667 0.74570192
H -1.58064817 -0.61837133 -0.29875908
H 0.81603683 1.31493467 -0.00604408
H 0.60062283 -1.73077033 0.17567492
H 2.12458783 -0.69605633 0.26985692
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 32.4
Time prior to 1st pass: 32.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9513523314 -1.89D+02 4.05D-04 8.15D-03 36.6
d= 0,ls=0.0,diis 2 -117.9528518231 -1.50D-03 5.33D-05 5.35D-05 40.8
d= 0,ls=0.0,diis 3 -117.9528671758 -1.54D-05 9.67D-06 1.16D-06 45.1
d= 0,ls=0.0,diis 4 -117.9528671139 6.18D-08 4.71D-06 1.87D-06 49.3
Total DFT energy = -117.952867113949
One electron energy = -297.140003472841
Coulomb energy = 126.832266782438
Exchange-Corr. energy = -18.508484944111
Nuclear repulsion energy = 70.863354520565
Numeric. integr. density = 24.000002454108
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017923D+01
MO Center= 3.2D-01, 3.5D-01, 4.9D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564836 2 C s 31 0.452878 2 C s
39 0.068619 2 C s 43 -0.056374 2 C s
72 0.034314 3 C s 35 0.029887 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016964D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452966 1 C s
10 0.058939 1 C s 6 0.035693 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016303D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564854 3 C s 60 0.452963 3 C s
68 0.057808 3 C s 64 0.036850 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910819D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343895 2 C s 64 0.256308 3 C s
6 0.252910 1 C s 39 0.139419 2 C s
31 -0.128667 2 C s 68 0.098205 3 C s
60 -0.096646 3 C s 2 -0.093492 1 C s
30 -0.086649 2 C s 10 0.079975 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898591D-01
MO Center= -2.6D-01, 1.2D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341840 1 C s 64 -0.307081 3 C s
10 0.148955 1 C s 2 -0.126113 1 C s
68 -0.118138 3 C s 36 -0.111887 2 C px
60 0.110454 3 C s 1 -0.084140 1 C s
89 0.084148 4 H s 99 0.081773 5 H s
Vector 6 Occ=2.000000D+00 E=-5.578607D-01
MO Center= 3.8D-01, -8.0D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300931 2 C s 64 -0.232664 3 C s
119 0.140236 7 H s 39 0.132751 2 C s
6 -0.129840 1 C s 129 -0.116660 8 H s
66 0.114952 3 C py 118 0.114532 7 H s
68 -0.110440 3 C s 31 -0.101682 2 C s
Vector 7 Occ=2.000000D+00 E=-4.716913D-01
MO Center= 4.6D-01, -6.4D-02, 3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204287 3 C px 139 0.171919 9 H s
37 0.158957 2 C py 61 0.150944 3 C px
8 0.126601 1 C py 138 0.125156 9 H s
119 0.121949 7 H s 33 0.117530 2 C py
69 0.097645 3 C px 7 -0.091915 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268725D-01
MO Center= 2.1D-02, -3.9D-01, 1.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225431 3 C py 129 -0.182162 8 H s
36 0.174855 2 C px 62 0.165753 3 C py
7 -0.160733 1 C px 109 0.131007 6 H s
128 -0.125268 8 H s 32 0.122650 2 C px
37 -0.120782 2 C py 70 0.117177 3 C py
Vector 9 Occ=2.000000D+00 E=-4.171229D-01
MO Center= -1.2D+00, 5.4D-01, -5.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276489 1 C pz 99 0.211769 5 H s
5 0.197120 1 C pz 89 -0.172186 4 H s
13 0.166250 1 C pz 98 0.149095 5 H s
88 -0.120665 4 H s 38 0.106555 2 C pz
100 0.094385 5 H s 90 -0.080327 4 H s
Vector 10 Occ=2.000000D+00 E=-3.769969D-01
MO Center= -5.4D-01, 1.3D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226156 1 C py 109 -0.177070 6 H s
4 0.162950 1 C py 65 -0.152974 3 C px
89 0.152217 4 H s 12 0.149884 1 C py
37 -0.132379 2 C py 108 -0.121680 6 H s
139 -0.117553 9 H s 61 -0.111506 3 C px
Vector 11 Occ=2.000000D+00 E=-3.500238D-01
MO Center= 3.5D-01, -5.7D-02, 3.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178490 1 C px 119 -0.176818 7 H s
36 -0.170606 2 C px 129 -0.145824 8 H s
139 0.138147 9 H s 118 -0.130562 7 H s
37 -0.127490 2 C py 3 0.123487 1 C px
65 0.122909 3 C px 32 -0.117092 2 C px
Vector 12 Occ=2.000000D+00 E=-2.629739D-01
MO Center= 5.3D-01, -1.7D-01, 7.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274329 3 C pz 38 0.252619 2 C pz
71 0.235755 3 C pz 42 0.210379 2 C pz
63 0.183125 3 C pz 34 0.167282 2 C pz
99 -0.102960 5 H s 100 -0.088048 5 H s
89 0.083697 4 H s 9 -0.078953 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.675749D-03
MO Center= -6.1D-01, 5.3D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.105186 1 C s 43 -3.670710 2 C s
72 2.430997 3 C s 44 1.825926 2 C px
121 -1.632754 7 H s 45 1.263813 2 C py
101 -1.042815 5 H s 131 -1.041803 8 H s
91 -1.029039 4 H s 111 -0.954762 6 H s
Vector 14 Occ=0.000000D+00 E= 2.402568D-04
MO Center= 5.5D-01, -3.3D-01, 7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.886360 3 C s 46 0.856947 2 C pz
43 0.768274 2 C s 75 -0.768267 3 C pz
101 -0.575440 5 H s 42 0.421211 2 C pz
111 0.399843 6 H s 71 -0.355932 3 C pz
91 0.348048 4 H s 45 -0.343540 2 C py
Vector 15 Occ=0.000000D+00 E= 1.554285D-02
MO Center= 4.9D-01, 3.3D-01, 4.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.074892 1 C s 121 2.262477 7 H s
141 1.796243 9 H s 43 -1.765992 2 C s
72 -1.732553 3 C s 111 -1.605854 6 H s
45 -0.897835 2 C py 101 -0.712121 5 H s
73 -0.614013 3 C px 91 -0.608959 4 H s
Vector 16 Occ=0.000000D+00 E= 1.735488D-02
MO Center= 4.9D-01, -1.0D+00, 4.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.761773 3 C s 43 -4.113437 2 C s
131 -2.540480 8 H s 91 1.200729 4 H s
141 -1.169802 9 H s 121 1.024262 7 H s
101 0.784882 5 H s 15 0.487091 1 C px
73 -0.470531 3 C px 45 0.413109 2 C py
Vector 17 Occ=0.000000D+00 E= 3.510012D-02
MO Center= -1.4D+00, 1.4D+00, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.797819 5 H s 43 -3.204906 2 C s
72 3.111791 3 C s 91 -3.124308 4 H s
17 -1.642956 1 C pz 45 1.177727 2 C py
73 -0.841248 3 C px 111 -0.793743 6 H s
14 0.540327 1 C s 46 0.455051 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.497325D-02
MO Center= 7.6D-01, -9.8D-02, 3.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.727083 9 H s 121 5.273366 7 H s
131 4.418421 8 H s 73 3.750923 3 C px
44 -2.937819 2 C px 45 -2.915478 2 C py
43 -2.680695 2 C s 74 2.391635 3 C py
91 -1.657414 4 H s 101 -1.214041 5 H s
Vector 19 Occ=0.000000D+00 E= 5.576617D-02
MO Center= -9.1D-01, -1.0D+00, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.436052 6 H s 131 -4.011504 8 H s
72 -3.144820 3 C s 91 -2.573692 4 H s
43 2.541858 2 C s 141 2.112768 9 H s
16 1.999367 1 C py 44 1.666883 2 C px
74 -1.648329 3 C py 101 -1.564210 5 H s
Vector 20 Occ=0.000000D+00 E= 7.890384D-02
MO Center= -4.2D-01, 1.1D-01, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.917430 2 C s 72 -10.094175 3 C s
14 -7.569862 1 C s 45 -4.487783 2 C py
121 4.328368 7 H s 15 -3.416618 1 C px
16 2.780711 1 C py 44 -2.600153 2 C px
73 2.473150 3 C px 101 -2.356800 5 H s
Vector 21 Occ=0.000000D+00 E= 8.770303D-02
MO Center= 5.6D-01, -4.5D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.171299 2 C s 72 -5.870468 3 C s
14 -3.941737 1 C s 45 -2.728022 2 C py
91 -2.060433 4 H s 121 2.023069 7 H s
73 1.895243 3 C px 101 1.238720 5 H s
15 -1.159869 1 C px 44 -1.117779 2 C px
Vector 22 Occ=0.000000D+00 E= 9.193475D-02
MO Center= -6.5D-01, -1.7D-01, 1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.382110 2 C s 72 -8.201661 3 C s
14 -3.659503 1 C s 45 -3.619030 2 C py
17 -3.512512 1 C pz 91 -2.486061 4 H s
46 2.462758 2 C pz 73 1.940936 3 C px
121 1.888264 7 H s 74 -1.847779 3 C py
Vector 23 Occ=0.000000D+00 E= 9.902622D-02
MO Center= -4.0D-01, 1.1D+00, 2.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.416966 2 C s 14 -17.204657 1 C s
72 -10.636970 3 C s 73 5.529282 3 C px
44 -5.474208 2 C px 45 -5.377949 2 C py
15 -5.083237 1 C px 121 4.950112 7 H s
141 -4.604365 9 H s 131 3.733845 8 H s
Vector 24 Occ=0.000000D+00 E= 1.122019D-01
MO Center= 5.4D-01, -9.4D-02, 8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.625020 2 C s 14 -11.638167 1 C s
44 -5.935256 2 C px 73 4.282352 3 C px
72 -2.957701 3 C s 15 -2.135168 1 C px
74 -2.135629 3 C py 121 2.081543 7 H s
141 -2.051222 9 H s 111 1.766894 6 H s
Vector 25 Occ=0.000000D+00 E= 1.219722D-01
MO Center= -8.5D-01, 5.3D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.178594 1 C s 72 4.023117 3 C s
111 -3.471984 6 H s 44 3.444363 2 C px
43 -3.395998 2 C s 91 -2.797106 4 H s
45 2.469206 2 C py 101 -2.422284 5 H s
141 -2.268348 9 H s 121 -2.058709 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377664D-01
MO Center= 3.0D-01, 8.0D-02, 7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.642812 1 C s 72 -14.971467 3 C s
44 12.076923 2 C px 15 6.901501 1 C px
74 -6.301214 3 C py 121 -5.095013 7 H s
101 2.826542 5 H s 16 -2.581537 1 C py
131 -2.457166 8 H s 91 2.371949 4 H s
Vector 27 Occ=0.000000D+00 E= 1.382296D-01
MO Center= 2.4D-01, -1.9D-01, -3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.397849 1 C s 72 -7.047799 3 C s
43 -6.509060 2 C s 44 5.875003 2 C px
74 -4.838489 3 C py 131 -4.647816 8 H s
111 -3.563398 6 H s 121 3.433215 7 H s
15 2.761755 1 C px 141 2.276624 9 H s
Vector 28 Occ=0.000000D+00 E= 1.445424D-01
MO Center= 3.2D-01, -4.5D-01, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.658088 3 C s 91 4.131531 4 H s
131 -3.298035 8 H s 101 -3.171043 5 H s
14 -2.973748 1 C s 141 -2.586211 9 H s
17 2.550339 1 C pz 43 -2.354613 2 C s
111 2.354794 6 H s 68 -2.047626 3 C s
Vector 29 Occ=0.000000D+00 E= 1.464627D-01
MO Center= 3.9D-01, -1.0D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.287128 8 H s 72 -5.975803 3 C s
43 5.908894 2 C s 44 -4.961770 2 C px
14 -3.994049 1 C s 111 -3.787873 6 H s
74 3.209030 3 C py 101 -2.941915 5 H s
15 -2.622038 1 C px 68 2.534922 3 C s
Vector 30 Occ=0.000000D+00 E= 1.598508D-01
MO Center= 6.7D-01, 2.9D-01, 7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.660704 3 C s 45 11.712817 2 C py
14 -10.453435 1 C s 73 -10.013699 3 C px
121 -9.548100 7 H s 141 9.060987 9 H s
131 -5.807272 8 H s 15 -3.650764 1 C px
16 -3.254085 1 C py 111 -2.879495 6 H s
Vector 31 Occ=0.000000D+00 E= 1.660031D-01
MO Center= -2.9D-01, 7.6D-02, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.001064 3 C s 43 -38.829769 2 C s
44 -16.405822 2 C px 45 16.403739 2 C py
74 14.340245 3 C py 14 -12.584422 1 C s
111 -10.018316 6 H s 16 -7.648154 1 C py
131 7.111135 8 H s 101 4.658947 5 H s
Vector 32 Occ=0.000000D+00 E= 1.855709D-01
MO Center= -9.7D-01, 6.1D-01, -5.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.474800 2 C s 91 3.345186 4 H s
131 2.934630 8 H s 72 -2.717659 3 C s
90 -2.510537 4 H s 111 -2.336024 6 H s
73 2.085634 3 C px 121 -1.901459 7 H s
141 -1.903189 9 H s 101 -1.627106 5 H s
Vector 33 Occ=0.000000D+00 E= 1.997219D-01
MO Center= -8.5D-02, 1.1D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.347087 3 C s 43 -14.167056 2 C s
14 -9.146001 1 C s 44 -6.467527 2 C px
73 -6.119112 3 C px 45 4.797469 2 C py
141 3.794282 9 H s 74 3.317608 3 C py
15 -2.926523 1 C px 120 2.190373 7 H s
Vector 34 Occ=0.000000D+00 E= 2.084308D-01
MO Center= 1.3D-01, -2.7D-01, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.330198 1 C s 43 -24.562766 2 C s
44 15.910649 2 C px 15 9.587062 1 C px
74 -5.498116 3 C py 72 -4.386405 3 C s
131 -4.048582 8 H s 68 3.752445 3 C s
130 -3.622209 8 H s 45 -2.322504 2 C py
Vector 35 Occ=0.000000D+00 E= 2.231466D-01
MO Center= 3.4D-01, -1.8D-02, 5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.904813 2 C s 72 -56.702322 3 C s
14 -21.755743 1 C s 45 -20.000650 2 C py
74 -10.215940 3 C py 73 6.668680 3 C px
121 6.491529 7 H s 16 5.552455 1 C py
15 -5.014916 1 C px 39 -4.377838 2 C s
Vector 36 Occ=0.000000D+00 E= 2.608314D-01
MO Center= -8.0D-02, 2.6D-01, 7.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.721201 1 C s 44 15.340971 2 C px
72 -11.397006 3 C s 74 -6.899524 3 C py
121 -6.692847 7 H s 15 6.532957 1 C px
73 -6.174248 3 C px 131 -5.692487 8 H s
141 5.703551 9 H s 43 -5.575543 2 C s
Vector 37 Occ=0.000000D+00 E= 2.889111D-01
MO Center= -1.2D+00, 2.9D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.182682 1 C s 72 -20.056211 3 C s
45 -8.371553 2 C py 10 7.931132 1 C s
73 7.021652 3 C px 100 -5.464307 5 H s
39 -5.334424 2 C s 90 -5.027376 4 H s
110 -4.456741 6 H s 121 3.821111 7 H s
Vector 38 Occ=0.000000D+00 E= 3.495568D-01
MO Center= 3.3D-01, -1.8D-01, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.926696 2 C s 14 19.400100 1 C s
72 14.824169 3 C s 73 -13.066089 3 C px
45 12.933911 2 C py 44 12.540142 2 C px
121 -8.597024 7 H s 141 7.225817 9 H s
131 -7.075318 8 H s 10 5.641179 1 C s
Vector 39 Occ=0.000000D+00 E= 3.748189D-01
MO Center= 3.0D-01, -3.1D-01, 3.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.167302 3 C s 68 8.757237 3 C s
39 -7.515975 2 C s 14 6.193514 1 C s
44 5.395977 2 C px 74 -4.489807 3 C py
43 4.330820 2 C s 41 3.970564 2 C py
70 3.911114 3 C py 45 -2.917514 2 C py
Vector 40 Occ=0.000000D+00 E= 4.062257D-01
MO Center= 2.5D-01, -1.2D-01, 5.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.621519 2 C s 68 -6.507694 3 C s
72 -6.044386 3 C s 14 -5.791366 1 C s
45 -4.347514 2 C py 44 -2.607260 2 C px
121 2.405387 7 H s 15 -2.388651 1 C px
64 2.245421 3 C s 39 -1.896345 2 C s
Vector 41 Occ=0.000000D+00 E= 4.317732D-01
MO Center= -7.4D-01, 1.6D-01, -2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.289284 2 C s 14 -6.847625 1 C s
39 -4.618028 2 C s 73 -3.040492 3 C px
10 -2.871615 1 C s 141 2.649492 9 H s
100 2.566894 5 H s 17 -2.257616 1 C pz
35 1.976855 2 C s 130 -1.969621 8 H s
Vector 42 Occ=0.000000D+00 E= 4.413328D-01
MO Center= -3.9D-01, 1.1D-01, 8.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.799653 2 C s 72 -11.189822 3 C s
14 -11.029882 1 C s 10 -5.726471 1 C s
74 -4.043034 3 C py 45 -3.537950 2 C py
90 3.157029 4 H s 131 -2.833958 8 H s
141 2.678016 9 H s 130 -2.124441 8 H s
Vector 43 Occ=0.000000D+00 E= 4.609206D-01
MO Center= 6.4D-01, 1.5D-01, 8.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.496978 2 C s 43 -6.203704 2 C s
14 -5.101208 1 C s 44 -3.121046 2 C px
120 3.025467 7 H s 121 2.998246 7 H s
35 -1.919552 2 C s 140 1.832537 9 H s
10 -1.791771 1 C s 74 1.743079 3 C py
Vector 44 Occ=0.000000D+00 E= 4.743537D-01
MO Center= -9.8D-01, 3.5D-01, -1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.364111 3 C s 43 -9.346535 2 C s
45 6.824410 2 C py 16 -5.144356 1 C py
111 -4.745757 6 H s 68 4.545887 3 C s
74 4.052973 3 C py 44 -3.898760 2 C px
131 3.583389 8 H s 10 3.497878 1 C s
Vector 45 Occ=0.000000D+00 E= 5.073820D-01
MO Center= -2.0D-01, 9.2D-02, -2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.269161 2 C s 72 -12.991438 3 C s
10 -7.436924 1 C s 14 -3.479852 1 C s
45 -3.493496 2 C py 39 2.795003 2 C s
6 2.359374 1 C s 73 1.837405 3 C px
90 1.770933 4 H s 130 1.687032 8 H s
Vector 46 Occ=0.000000D+00 E= 5.116081D-01
MO Center= -5.5D-02, -8.7D-04, 2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.611153 1 C s 43 -7.866726 2 C s
72 5.259586 3 C s 39 -4.911680 2 C s
14 4.262851 1 C s 6 -3.589313 1 C s
130 -2.280327 8 H s 100 -2.221476 5 H s
68 2.108269 3 C s 27 -2.020525 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.273403D-01
MO Center= 5.4D-01, -1.2D-01, 7.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.273615 3 C s 45 2.033293 2 C py
68 1.628959 3 C s 43 -1.232824 2 C s
121 -1.005765 7 H s 120 -0.929693 7 H s
13 0.903894 1 C pz 14 -0.826474 1 C s
101 0.774138 5 H s 90 0.767213 4 H s
Vector 48 Occ=0.000000D+00 E= 5.387059D-01
MO Center= 2.9D-01, -5.9D-01, 9.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.040947 3 C s 68 -11.168715 3 C s
39 8.773618 2 C s 43 -8.150966 2 C s
10 -4.920653 1 C s 64 3.578784 3 C s
44 -3.475113 2 C px 35 -2.994759 2 C s
14 -2.908367 1 C s 121 2.608916 7 H s
Vector 49 Occ=0.000000D+00 E= 5.523090D-01
MO Center= 4.2D-01, 4.5D-02, 1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.857984 2 C s 72 -12.139632 3 C s
10 7.653030 1 C s 68 -6.058195 3 C s
140 3.592466 9 H s 14 -3.446495 1 C s
39 -3.280066 2 C s 45 -3.236361 2 C py
74 -2.739796 3 C py 6 -2.542403 1 C s
Vector 50 Occ=0.000000D+00 E= 5.601954D-01
MO Center= -2.5D-01, 1.9D-01, 4.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.231550 1 C s 43 -5.002859 2 C s
39 4.325697 2 C s 10 3.435528 1 C s
44 3.198519 2 C px 100 -2.768738 5 H s
101 2.530031 5 H s 13 1.934807 1 C pz
15 1.942429 1 C px 120 -1.848509 7 H s
Vector 51 Occ=0.000000D+00 E= 5.633652D-01
MO Center= -3.3D-01, 3.0D-01, -5.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.245888 1 C s 44 7.151236 2 C px
72 -7.075668 3 C s 68 4.867700 3 C s
10 4.082212 1 C s 15 3.437794 1 C px
43 -3.359505 2 C s 90 -3.102449 4 H s
74 -2.885325 3 C py 39 2.579594 2 C s
Vector 52 Occ=0.000000D+00 E= 5.849899D-01
MO Center= -5.7D-01, -5.6D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.482423 2 C s 72 -14.199141 3 C s
10 -10.169950 1 C s 45 -5.067450 2 C py
14 -4.765406 1 C s 68 4.783435 3 C s
110 4.421243 6 H s 39 -3.202451 2 C s
6 2.773394 1 C s 131 2.522463 8 H s
Vector 53 Occ=0.000000D+00 E= 6.001756D-01
MO Center= -5.8D-02, 1.7D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.054007 2 C s 72 -4.520974 3 C s
39 -4.270959 2 C s 14 -2.597029 1 C s
101 -2.195945 5 H s 10 2.085285 1 C s
91 1.983014 4 H s 13 -1.861048 1 C pz
68 1.444058 3 C s 90 -1.346601 4 H s
Vector 54 Occ=0.000000D+00 E= 6.062644D-01
MO Center= -1.5D-01, 1.5D-01, -2.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.988716 2 C s 72 -18.609710 3 C s
39 -14.952638 2 C s 10 9.457379 1 C s
45 -6.113152 2 C py 14 -4.398142 1 C s
68 3.848642 3 C s 35 3.688173 2 C s
15 -3.443627 1 C px 11 3.316861 1 C px
Vector 55 Occ=0.000000D+00 E= 6.430748D-01
MO Center= 4.1D-01, 4.5D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.798967 1 C s 43 2.785623 2 C s
39 -2.749899 2 C s 72 -2.671856 3 C s
100 -2.023299 5 H s 13 1.886544 1 C pz
14 1.249668 1 C s 6 -1.026010 1 C s
42 -0.941355 2 C pz 40 0.846371 2 C px
Vector 56 Occ=0.000000D+00 E= 6.755782D-01
MO Center= 4.8D-01, -9.4D-02, 2.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.494072 2 C s 14 3.438108 1 C s
39 2.141571 2 C s 10 -1.871101 1 C s
44 1.648889 2 C px 72 1.412832 3 C s
42 -1.250559 2 C pz 73 -1.211697 3 C px
13 1.175440 1 C pz 45 1.034922 2 C py
Vector 57 Occ=0.000000D+00 E= 6.883166D-01
MO Center= 8.5D-01, -2.6D-01, 8.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.364360 1 C s 43 -15.455667 2 C s
44 10.980916 2 C px 73 -9.145170 3 C px
45 8.713243 2 C py 72 8.138046 3 C s
120 -6.392718 7 H s 121 -5.896345 7 H s
130 -5.801133 8 H s 131 -4.583146 8 H s
Vector 58 Occ=0.000000D+00 E= 7.042515D-01
MO Center= -8.7D-01, 2.4D-01, -7.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.537123 1 C s 10 -9.880706 1 C s
43 -8.879739 2 C s 72 -7.687166 3 C s
44 5.372411 2 C px 15 4.628694 1 C px
40 -4.491103 2 C px 11 -4.002070 1 C px
39 3.991827 2 C s 45 -3.467161 2 C py
Vector 59 Occ=0.000000D+00 E= 7.243102D-01
MO Center= 7.3D-01, -2.0D-01, 6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.268716 3 C s 43 22.140868 2 C s
39 -15.632398 2 C s 68 15.574883 3 C s
45 -7.331533 2 C py 41 6.738941 2 C py
74 -6.729235 3 C py 70 6.557513 3 C py
44 5.810045 2 C px 40 -5.219762 2 C px
Vector 60 Occ=0.000000D+00 E= 7.847278D-01
MO Center= -1.8D-01, 4.0D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.248457 1 C s 72 -4.343308 3 C s
41 4.105597 2 C py 43 -3.522288 2 C s
68 3.300391 3 C s 45 -3.021236 2 C py
119 -2.403354 7 H s 12 -2.061462 1 C py
121 1.996297 7 H s 15 1.599980 1 C px
Vector 61 Occ=0.000000D+00 E= 7.949610D-01
MO Center= 1.8D-01, -2.2D-01, -5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.184053 2 C s 10 -4.553011 1 C s
69 3.924199 3 C px 40 -3.701426 2 C px
43 -3.685493 2 C s 72 3.192855 3 C s
68 -3.068825 3 C s 41 -2.872071 2 C py
73 -2.759868 3 C px 131 -2.169963 8 H s
Vector 62 Occ=0.000000D+00 E= 8.627073D-01
MO Center= -1.3D+00, 3.0D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.392631 3 C px 40 1.315853 2 C px
41 1.126828 2 C py 14 1.025198 1 C s
72 -0.956008 3 C s 10 0.947225 1 C s
68 0.713688 3 C s 117 -0.705024 6 H pz
106 -0.665291 5 H py 120 -0.652298 7 H s
Vector 63 Occ=0.000000D+00 E= 9.152002D-01
MO Center= 1.1D+00, -9.7D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.712408 1 C s 69 3.681232 3 C px
40 -3.402390 2 C px 43 -3.272534 2 C s
44 2.809812 2 C px 70 2.181292 3 C py
39 2.020352 2 C s 139 -1.761998 9 H s
72 -1.707831 3 C s 11 -1.380330 1 C px
Vector 64 Occ=0.000000D+00 E= 9.355745D-01
MO Center= 9.1D-02, 1.0D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.980993 3 C s 42 -1.302618 2 C pz
14 1.082263 1 C s 41 1.037824 2 C py
71 0.998441 3 C pz 40 -0.963693 2 C px
43 -0.844742 2 C s 86 0.824518 3 C dyz
147 -0.821051 9 H pz 39 -0.783748 2 C s
Vector 65 Occ=0.000000D+00 E= 9.421694D-01
MO Center= 2.6D-01, -4.5D-02, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.027989 1 C s 39 -6.453403 2 C s
72 6.190348 3 C s 40 5.782647 2 C px
11 3.258537 1 C px 45 3.082399 2 C py
14 -2.239323 1 C s 120 -1.898863 7 H s
69 -1.885025 3 C px 43 -1.255732 2 C s
Vector 66 Occ=0.000000D+00 E= 1.001997D+00
MO Center= 4.9D-03, 2.5D-01, 2.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.475049 1 C s 28 1.436877 1 C dyz
89 1.141795 4 H s 39 -1.133559 2 C s
10 1.105393 1 C s 26 -0.904780 1 C dxz
127 -0.743729 7 H pz 57 0.699404 2 C dyz
6 -0.691188 1 C s 99 -0.676007 5 H s
Vector 67 Occ=0.000000D+00 E= 1.011852D+00
MO Center= 7.2D-01, -4.8D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.941878 1 C s 39 -1.740693 2 C s
42 1.564649 2 C pz 71 -1.506988 3 C pz
137 1.159266 8 H pz 127 -0.923800 7 H pz
13 -0.903442 1 C pz 72 0.841128 3 C s
41 0.605684 2 C py 40 0.551827 2 C px
Vector 68 Occ=0.000000D+00 E= 1.054019D+00
MO Center= -2.0D-02, 3.8D-03, -4.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.313084 2 C s 10 -6.767010 1 C s
41 -4.540260 2 C py 35 -3.482430 2 C s
43 -3.222521 2 C s 68 -2.766090 3 C s
72 2.778340 3 C s 6 2.330521 1 C s
58 -2.228375 2 C dzz 27 1.999234 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.094391D+00
MO Center= -8.3D-01, 6.0D-02, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.979398 2 C s 72 -6.114287 3 C s
14 -4.766016 1 C s 45 -3.623820 2 C py
12 -3.269325 1 C py 68 -2.647218 3 C s
39 -2.589986 2 C s 16 2.284233 1 C py
111 1.964169 6 H s 109 -1.949641 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106278D+00
MO Center= -1.9D-01, -1.4D-01, -5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.811810 2 C s 43 -2.762560 2 C s
13 2.245805 1 C pz 10 -2.172097 1 C s
72 1.855469 3 C s 68 1.807451 3 C s
99 -1.599242 5 H s 35 -1.582473 2 C s
89 1.558807 4 H s 28 1.425440 1 C dyz
Vector 71 Occ=0.000000D+00 E= 1.137412D+00
MO Center= 5.0D-02, -2.5D-01, 2.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.882932 1 C s 43 -4.813860 2 C s
68 3.825790 3 C s 40 -3.568494 2 C px
70 3.572412 3 C py 41 2.879672 2 C py
44 2.722598 2 C px 35 -2.163908 2 C s
12 -2.118615 1 C py 10 -1.996677 1 C s
Vector 72 Occ=0.000000D+00 E= 1.159550D+00
MO Center= -5.0D-01, 3.2D-02, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.672710 2 C s 13 2.843251 1 C pz
72 -2.621208 3 C s 14 -2.325272 1 C s
12 1.736942 1 C py 68 -1.496548 3 C s
99 -1.305173 5 H s 84 1.261419 3 C dxz
41 -1.194644 2 C py 45 -1.088963 2 C py
Vector 73 Occ=0.000000D+00 E= 1.177935D+00
MO Center= -8.1D-01, 2.1D-01, -7.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.563943 2 C s 72 -4.940954 3 C s
10 -4.908404 1 C s 11 -3.922322 1 C px
35 2.837144 2 C s 56 2.428633 2 C dyy
64 -2.407869 3 C s 14 -1.887026 1 C s
53 1.810774 2 C dxx 41 -1.698171 2 C py
Vector 74 Occ=0.000000D+00 E= 1.197273D+00
MO Center= -2.6D-01, 1.1D-01, 8.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.739894 1 C s 68 3.859099 3 C s
39 -2.633380 2 C s 12 -2.503332 1 C py
64 -2.077777 3 C s 82 -1.920446 3 C dxx
45 1.791395 2 C py 120 -1.742931 7 H s
6 -1.605517 1 C s 14 1.408890 1 C s
Vector 75 Occ=0.000000D+00 E= 1.229730D+00
MO Center= -4.5D-02, 8.1D-02, 4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.162978 3 C s 39 -3.569855 2 C s
64 -3.140563 3 C s 69 -2.305004 3 C px
85 -2.176140 3 C dyy 82 -1.957853 3 C dxx
41 1.932239 2 C py 87 -1.846948 3 C dzz
86 -1.611925 3 C dyz 99 -1.463831 5 H s
Vector 76 Occ=0.000000D+00 E= 1.265332D+00
MO Center= 2.0D-01, 5.2D-02, -2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.896373 3 C s 64 -2.779296 3 C s
10 -2.264348 1 C s 69 -2.053318 3 C px
85 -1.940201 3 C dyy 87 -1.936118 3 C dzz
72 -1.855092 3 C s 82 -1.840718 3 C dxx
41 1.721636 2 C py 39 -1.550527 2 C s
Vector 77 Occ=0.000000D+00 E= 1.299290D+00
MO Center= 1.8D-01, -1.0D-01, 4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.920297 3 C s 72 -7.794156 3 C s
10 -7.462147 1 C s 43 5.985169 2 C s
39 -4.858520 2 C s 40 -4.057712 2 C px
11 -3.506474 1 C px 70 3.402195 3 C py
41 2.732851 2 C py 29 2.200421 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.304463D+00
MO Center= -3.7D-01, 7.3D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.439666 1 C s 40 7.047215 2 C px
72 6.116918 3 C s 68 -5.999742 3 C s
43 -4.324922 2 C s 41 -2.110876 2 C py
70 -2.105810 3 C py 44 -1.883174 2 C px
11 1.862660 1 C px 45 1.639758 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386487D+00
MO Center= -6.0D-02, 3.5D-02, -1.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.573334 2 C s 43 -16.588911 2 C s
72 12.754716 3 C s 68 -8.151827 3 C s
41 -4.462197 2 C py 35 -3.862632 2 C s
58 -3.505420 2 C dzz 45 3.041272 2 C py
69 2.883263 3 C px 74 2.806263 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390015D+00
MO Center= -4.5D-01, 4.7D-01, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.166650 2 C s 43 -4.622526 2 C s
72 3.471061 3 C s 68 -3.074438 3 C s
13 -2.193885 1 C pz 57 -1.826076 2 C dyz
90 -1.590840 4 H s 100 1.566947 5 H s
84 1.498299 3 C dxz 35 -1.360696 2 C s
Vector 81 Occ=0.000000D+00 E= 1.412060D+00
MO Center= -4.9D-01, 1.5D-01, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.560237 3 C s 43 -5.648765 2 C s
109 -2.787518 6 H s 10 -2.710094 1 C s
44 -2.693973 2 C px 27 2.517927 1 C dyy
74 2.405122 3 C py 45 2.213027 2 C py
12 -2.164577 1 C py 6 2.108843 1 C s
Vector 82 Occ=0.000000D+00 E= 1.423669D+00
MO Center= 3.7D-01, 8.4D-02, 6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.664052 3 C s 70 3.405474 3 C py
72 -3.415840 3 C s 10 -3.355403 1 C s
41 3.044281 2 C py 43 2.844631 2 C s
83 -2.254949 3 C dxy 129 2.124709 8 H s
25 -1.697324 1 C dxy 139 -1.606880 9 H s
Vector 83 Occ=0.000000D+00 E= 1.442364D+00
MO Center= -6.9D-01, 1.4D-01, -1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.223060 1 C dyz 89 2.422766 4 H s
99 -2.359454 5 H s 57 -2.225763 2 C dyz
13 1.964746 1 C pz 68 -1.792049 3 C s
10 -1.774221 1 C s 41 -1.752044 2 C py
55 1.394150 2 C dxz 91 -1.373669 4 H s
Vector 84 Occ=0.000000D+00 E= 1.449709D+00
MO Center= -4.1D-01, -2.3D-01, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.232941 1 C s 39 -7.528334 2 C s
72 -5.612198 3 C s 43 5.246971 2 C s
29 -4.632804 1 C dzz 68 4.175413 3 C s
6 -4.123377 1 C s 24 -3.416813 1 C dxx
89 2.450961 4 H s 44 2.380994 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478741D+00
MO Center= 5.2D-01, -4.0D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.754403 3 C s 10 8.996786 1 C s
72 -7.268188 3 C s 39 -6.568444 2 C s
85 -4.775257 3 C dyy 64 -4.197308 3 C s
35 3.674049 2 C s 6 -3.486526 1 C s
27 -3.039996 1 C dyy 43 3.012007 2 C s
Vector 86 Occ=0.000000D+00 E= 1.510963D+00
MO Center= 6.1D-01, -1.1D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.975196 1 C s 68 7.428786 3 C s
43 -6.015831 2 C s 44 5.932812 2 C px
130 -3.899186 8 H s 39 -3.782803 2 C s
10 3.238210 1 C s 73 -3.163799 3 C px
45 2.883857 2 C py 121 -2.822085 7 H s
Vector 87 Occ=0.000000D+00 E= 1.520119D+00
MO Center= 8.6D-03, 3.3D-01, 2.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.688178 2 C s 26 -3.667409 1 C dxz
43 -3.463344 2 C s 14 3.121517 1 C s
99 -2.817400 5 H s 44 2.352126 2 C px
120 -2.308997 7 H s 73 -2.262780 3 C px
55 -2.167684 2 C dxz 45 2.154472 2 C py
Vector 88 Occ=0.000000D+00 E= 1.534703D+00
MO Center= 5.9D-01, 2.9D-01, -2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.235865 2 C s 39 9.432575 2 C s
14 7.767840 1 C s 72 6.051343 3 C s
45 5.045572 2 C py 73 -4.582461 3 C px
44 4.291290 2 C px 120 -3.953193 7 H s
68 -2.950164 3 C s 121 -2.809354 7 H s
Vector 89 Occ=0.000000D+00 E= 1.554765D+00
MO Center= -6.2D-01, -1.1D-01, -5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.110703 1 C s 10 7.551588 1 C s
43 -7.466953 2 C s 110 -2.960050 6 H s
72 2.807582 3 C s 129 2.541176 8 H s
139 -2.385714 9 H s 39 2.237134 2 C s
83 -2.147923 3 C dxy 24 -2.076822 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.595484D+00
MO Center= -8.0D-01, 1.4D-01, -7.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.201532 1 C s 72 -7.231400 3 C s
6 6.269889 1 C s 27 4.306908 1 C dyy
10 -4.273456 1 C s 29 3.557357 1 C dzz
89 -3.528702 4 H s 45 -2.864195 2 C py
99 -2.836642 5 H s 11 -2.792490 1 C px
Vector 91 Occ=0.000000D+00 E= 1.720720D+00
MO Center= -2.6D-01, 5.0D-01, -2.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.442009 1 C s 54 5.157580 2 C dxy
43 -4.599390 2 C s 25 4.421507 1 C dxy
10 -4.136307 1 C s 39 3.723365 2 C s
109 -3.511266 6 H s 6 3.149671 1 C s
56 -2.963432 2 C dyy 27 2.839204 1 C dyy
Vector 92 Occ=0.000000D+00 E= 1.861436D+00
MO Center= 1.8D-01, 2.7D-02, 3.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.716719 7 H s 56 -6.975408 2 C dyy
82 6.461861 3 C dxx 139 -6.289762 9 H s
10 -6.168502 1 C s 54 -5.667781 2 C dxy
35 -3.811985 2 C s 72 -3.695112 3 C s
43 3.339524 2 C s 64 2.661763 3 C s
Vector 93 Occ=0.000000D+00 E= 1.996480D+00
MO Center= 4.0D-01, -2.7D-02, 4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.614590 2 C dxx 64 6.601227 3 C s
14 6.345027 1 C s 129 -6.335375 8 H s
6 6.084912 1 C s 10 -5.930078 1 C s
85 5.905626 3 C dyy 43 -5.676873 2 C s
82 5.537145 3 C dxx 35 -4.859674 2 C s
Vector 94 Occ=0.000000D+00 E= 2.581562D+00
MO Center= -9.2D-01, 4.3D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.082164 2 C s 89 -2.760682 4 H s
72 -2.700468 3 C s 99 2.075266 5 H s
13 -1.544138 1 C pz 17 1.106045 1 C pz
88 1.054643 4 H s 45 -0.950114 2 C py
39 -0.913601 2 C s 98 -0.894144 5 H s
Vector 95 Occ=0.000000D+00 E= 2.679750D+00
MO Center= -1.0D+00, -1.6D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.674501 2 C s 109 3.648998 6 H s
68 -3.599874 3 C s 10 -2.890308 1 C s
139 -2.764281 9 H s 82 2.361580 3 C dxx
12 2.319552 1 C py 35 -2.124528 2 C s
41 -2.067132 2 C py 56 -2.040502 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.744707D+00
MO Center= 5.8D-01, 5.9D-03, 5.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.076238 7 H s 129 -3.419906 8 H s
39 2.905735 2 C s 35 -2.686069 2 C s
56 -2.534491 2 C dyy 68 -2.024207 3 C s
64 2.005816 3 C s 41 -1.905324 2 C py
72 1.803161 3 C s 6 1.715468 1 C s
Vector 97 Occ=0.000000D+00 E= 2.762624D+00
MO Center= 3.2D-01, 8.2D-02, 4.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.653696 4 H s 99 -1.107115 5 H s
38 1.101330 2 C pz 67 0.951426 3 C pz
34 -0.895714 2 C pz 13 0.825753 1 C pz
26 -0.818287 1 C dxz 39 -0.779616 2 C s
63 -0.776364 3 C pz 119 -0.747442 7 H s
Vector 98 Occ=0.000000D+00 E= 2.811258D+00
MO Center= 5.0D-01, -2.3D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.573923 3 C s 139 3.597933 9 H s
14 -3.286823 1 C s 129 3.097699 8 H s
43 -2.904409 2 C s 68 -2.508347 3 C s
45 2.282084 2 C py 99 -2.249116 5 H s
89 -2.005426 4 H s 41 -1.899002 2 C py
Vector 99 Occ=0.000000D+00 E= 2.897334D+00
MO Center= 7.1D-01, -3.3D-01, 8.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.276569 2 C pz 67 -1.258473 3 C pz
63 0.888086 3 C pz 34 -0.854876 2 C pz
72 0.716374 3 C s 86 -0.715187 3 C dyz
43 -0.580918 2 C s 57 -0.532478 2 C dyz
26 -0.527632 1 C dxz 84 0.522808 3 C dxz
Vector 100 Occ=0.000000D+00 E= 2.943483D+00
MO Center= 5.8D-01, -3.6D-01, 9.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.905225 9 H s 69 -2.929959 3 C px
6 -2.776413 1 C s 109 2.665937 6 H s
39 -2.603854 2 C s 53 2.158009 2 C dxx
35 2.097537 2 C s 119 -2.008956 7 H s
99 1.982597 5 H s 64 -1.934363 3 C s
Vector 101 Occ=0.000000D+00 E= 3.043867D+00
MO Center= -3.4D-01, 9.4D-02, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.415328 1 C s 43 -4.639944 2 C s
129 3.945998 8 H s 64 -3.732565 3 C s
89 3.535827 4 H s 6 -3.378047 1 C s
99 3.352445 5 H s 85 -2.880877 3 C dyy
109 2.796303 6 H s 82 -2.580896 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.112337D+00
MO Center= -1.9D-01, 1.8D-01, -7.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.917799 4 H s 99 -1.198946 5 H s
13 1.143212 1 C pz 12 -0.844865 1 C py
109 -0.844501 6 H s 28 0.826928 1 C dyz
51 -0.809966 2 C dyz 10 -0.788435 1 C s
78 -0.791822 3 C dxz 139 -0.689772 9 H s
Vector 103 Occ=0.000000D+00 E= 3.153257D+00
MO Center= -3.7D-01, 6.6D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.547643 1 C s 99 -2.510524 5 H s
119 -1.538850 7 H s 53 1.290175 2 C dxx
35 1.214438 2 C s 40 1.209482 2 C px
13 1.101474 1 C pz 109 1.088056 6 H s
12 0.995174 1 C py 139 0.951122 9 H s
Vector 104 Occ=0.000000D+00 E= 3.159303D+00
MO Center= 5.9D-01, -3.9D-01, 1.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.756312 1 C s 80 1.118928 3 C dyz
40 1.082524 2 C px 119 -1.079742 7 H s
89 -0.964705 4 H s 26 0.867988 1 C dxz
70 -0.851107 3 C py 53 0.824850 2 C dxx
35 0.803506 2 C s 14 -0.794793 1 C s
Vector 105 Occ=0.000000D+00 E= 3.172166D+00
MO Center= 4.1D-01, -2.6D-01, 4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.194182 3 C s 43 2.169741 2 C s
68 -1.996571 3 C s 82 1.892685 3 C dxx
139 -1.842818 9 H s 54 1.506144 2 C dxy
72 -1.461614 3 C s 39 -1.408585 2 C s
83 1.129737 3 C dxy 109 -1.103393 6 H s
Vector 106 Occ=0.000000D+00 E= 3.206824D+00
MO Center= -4.2D-02, 1.1D-01, 3.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.865567 1 C s 40 2.860338 2 C px
119 -2.337192 7 H s 41 1.891084 2 C py
69 -1.502167 3 C px 89 -1.501566 4 H s
109 -1.450685 6 H s 70 -1.391738 3 C py
11 1.192926 1 C px 68 1.150526 3 C s
Vector 107 Occ=0.000000D+00 E= 3.231922D+00
MO Center= -4.6D-01, 1.5D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.421518 6 H s 14 1.274896 1 C s
40 -1.162953 2 C px 68 1.101235 3 C s
28 -1.032287 1 C dyz 10 -0.994775 1 C s
70 0.918264 3 C py 43 -0.843806 2 C s
89 -0.842170 4 H s 26 0.699677 1 C dxz
Vector 108 Occ=0.000000D+00 E= 3.241603D+00
MO Center= 4.3D-03, -1.1D-01, 5.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.431555 3 C s 43 -2.522475 2 C s
41 2.189628 2 C py 69 -1.885606 3 C px
25 -1.742511 1 C dxy 72 1.621442 3 C s
83 -1.600308 3 C dxy 10 1.535461 1 C s
14 1.395292 1 C s 39 -1.347339 2 C s
Vector 109 Occ=0.000000D+00 E= 3.391064D+00
MO Center= 4.5D-01, -1.6D-01, 5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.616969 1 C s 40 4.713107 2 C px
72 4.145505 3 C s 39 -3.094965 2 C s
11 2.543578 1 C px 43 -2.310706 2 C s
45 2.226724 2 C py 68 -2.003891 3 C s
85 -1.780498 3 C dyy 120 -1.711425 7 H s
Vector 110 Occ=0.000000D+00 E= 3.412053D+00
MO Center= -1.6D-01, 2.2D-01, -3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.348057 1 C s 72 2.304213 3 C s
43 -1.940102 2 C s 40 1.370926 2 C px
68 -1.086213 3 C s 11 1.073805 1 C px
26 1.025689 1 C dxz 57 -0.962395 2 C dyz
49 0.939821 2 C dxz 9 -0.932544 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.439935D+00
MO Center= 2.4D-02, 1.3D-01, 7.6D-04, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.767018 3 C s 68 -4.118045 3 C s
43 -3.380703 2 C s 89 2.546778 4 H s
44 -2.514263 2 C px 41 -2.267447 2 C py
6 -2.212485 1 C s 10 2.022613 1 C s
99 2.027328 5 H s 39 2.001566 2 C s
Vector 112 Occ=0.000000D+00 E= 3.481983D+00
MO Center= 1.2D-01, -2.4D-01, 2.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.022452 9 H s 64 -1.890845 3 C s
65 -1.856170 3 C px 82 -1.730671 3 C dxx
145 -1.648294 9 H px 25 1.497084 1 C dxy
39 1.180934 2 C s 41 -1.169234 2 C py
14 -1.093695 1 C s 10 -0.854835 1 C s
Vector 113 Occ=0.000000D+00 E= 3.527541D+00
MO Center= -3.0D-01, 1.7D-01, -7.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.686312 8 H s 13 1.666543 1 C pz
109 1.651027 6 H s 89 1.585377 4 H s
55 1.439458 2 C dxz 64 1.422178 3 C s
28 1.337280 1 C dyz 26 1.296190 1 C dxz
85 1.153353 3 C dyy 6 -1.138472 1 C s
Vector 114 Occ=0.000000D+00 E= 3.541865D+00
MO Center= -2.7D-01, 8.5D-02, 1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.896615 6 H s 129 -2.695738 8 H s
64 2.646240 3 C s 8 1.876971 1 C py
85 1.826839 3 C dyy 139 -1.777156 9 H s
68 -1.759757 3 C s 12 1.598673 1 C py
82 1.477001 3 C dxx 83 1.381194 3 C dxy
Vector 115 Occ=0.000000D+00 E= 3.590178D+00
MO Center= -8.5D-01, 2.7D-01, -9.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.402274 5 H s 9 -3.089512 1 C pz
89 -2.846567 4 H s 28 -2.612405 1 C dyz
13 -2.308728 1 C pz 43 -1.411061 2 C s
39 1.327904 2 C s 26 1.245340 1 C dxz
5 1.204325 1 C pz 129 -1.197664 8 H s
Vector 116 Occ=0.000000D+00 E= 3.606807D+00
MO Center= -3.8D-02, 4.7D-02, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.861324 2 C s 43 -2.479095 2 C s
119 -2.293701 7 H s 53 2.158416 2 C dxx
11 -1.960426 1 C px 89 1.857989 4 H s
35 1.799609 2 C s 14 1.737476 1 C s
66 -1.729764 3 C py 109 -1.710878 6 H s
Vector 117 Occ=0.000000D+00 E= 3.666350D+00
MO Center= -7.8D-02, -1.4D-02, 3.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.204128 3 C s 129 4.130520 8 H s
39 4.074392 2 C s 43 -4.070191 2 C s
85 -3.477558 3 C dyy 53 2.946625 2 C dxx
139 2.924831 9 H s 82 -2.821517 3 C dxx
14 2.749480 1 C s 35 2.191640 2 C s
Vector 118 Occ=0.000000D+00 E= 3.678091D+00
MO Center= 4.0D-01, -8.5D-02, 3.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.236085 2 C s 43 -1.866141 2 C s
109 1.524181 6 H s 64 -1.477575 3 C s
72 1.278838 3 C s 41 -1.208807 2 C py
129 1.166682 8 H s 53 1.098422 2 C dxx
68 -1.088503 3 C s 86 1.084549 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.747368D+00
MO Center= -1.0D-03, 1.2D-01, -5.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.739242 2 C dxy 83 -2.992941 3 C dxy
72 -2.303932 3 C s 37 2.288743 2 C py
119 -2.295196 7 H s 14 1.999632 1 C s
25 1.942723 1 C dxy 66 1.945030 3 C py
129 1.725445 8 H s 70 1.452874 3 C py
Vector 120 Occ=0.000000D+00 E= 3.788908D+00
MO Center= -5.3D-01, 8.7D-02, -1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.395823 1 C s 139 2.106920 9 H s
44 2.077989 2 C px 83 -2.034316 3 C dxy
68 1.975438 3 C s 41 1.794681 2 C py
129 1.782698 8 H s 40 -1.495452 2 C px
72 -1.475165 3 C s 65 -1.389675 3 C px
Vector 121 Occ=0.000000D+00 E= 3.818147D+00
MO Center= -5.8D-01, 9.5D-02, 1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.698155 7 H s 56 2.511459 2 C dyy
129 -2.110984 8 H s 43 1.820450 2 C s
6 1.625306 1 C s 29 1.538307 1 C dzz
35 1.495598 2 C s 83 1.415021 3 C dxy
44 -1.407925 2 C px 39 -1.373342 2 C s
Vector 122 Occ=0.000000D+00 E= 3.829084D+00
MO Center= 2.4D-01, -2.5D-01, 1.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.480963 9 H s 82 -4.028959 3 C dxx
119 -4.033507 7 H s 54 3.094980 2 C dxy
56 2.874241 2 C dyy 65 -2.323526 3 C px
64 -1.609995 3 C s 37 1.575836 2 C py
68 1.576842 3 C s 145 -1.583156 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935948D+00
MO Center= 9.2D-01, -9.9D-02, 1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.781015 2 C s 124 -0.698747 7 H pz
72 -0.675863 3 C s 144 -0.657608 9 H pz
55 -0.635567 2 C dxz 134 -0.587918 8 H pz
127 0.573259 7 H pz 137 0.512508 8 H pz
49 0.500854 2 C dxz 86 0.500246 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.948936D+00
MO Center= -9.5D-01, 2.8D-01, 4.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.928980 1 C dxz 68 -0.915593 3 C s
99 0.835208 5 H s 39 0.681927 2 C s
102 0.665060 5 H px 107 -0.648936 5 H pz
9 -0.643287 1 C pz 72 -0.612171 3 C s
92 -0.607919 4 H px 20 -0.577913 1 C dxz
Vector 125 Occ=0.000000D+00 E= 3.991115D+00
MO Center= 7.8D-01, -5.7D-01, 7.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.161833 2 C s 14 -1.561401 1 C s
10 -1.117459 1 C s 56 0.898743 2 C dyy
53 -0.867137 2 C dxx 143 -0.813367 9 H py
72 -0.768577 3 C s 12 0.705967 1 C py
110 0.659327 6 H s 129 -0.621006 8 H s
Vector 126 Occ=0.000000D+00 E= 3.996331D+00
MO Center= 1.2D+00, -4.0D-01, 2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.006280 1 C s 84 -0.892847 3 C dxz
144 -0.883901 9 H pz 43 -0.862942 2 C s
78 0.841689 3 C dxz 147 0.780052 9 H pz
57 0.487930 2 C dyz 55 0.453822 2 C dxz
127 -0.421126 7 H pz 124 0.403580 7 H pz
Vector 127 Occ=0.000000D+00 E= 4.010321D+00
MO Center= -2.3D-01, 1.1D-01, -7.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.067862 3 C s 43 -1.925517 2 C s
45 1.570534 2 C py 68 -1.513105 3 C s
40 1.266805 2 C px 39 1.227481 2 C s
10 1.214324 1 C s 54 -1.204769 2 C dxy
73 -0.937302 3 C px 82 0.876749 3 C dxx
Vector 128 Occ=0.000000D+00 E= 4.022745D+00
MO Center= 1.3D-02, 1.4D-01, -7.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.056470 3 C s 43 -2.671626 2 C s
45 1.504968 2 C py 54 -1.288776 2 C dxy
10 1.274722 1 C s 40 1.193794 2 C px
56 -0.917744 2 C dyy 82 0.911133 3 C dxx
68 -0.865138 3 C s 73 -0.852107 3 C px
Vector 129 Occ=0.000000D+00 E= 4.055077D+00
MO Center= -5.1D-01, 1.8D-01, -8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.374782 1 C s 39 -3.063138 2 C s
72 -2.948310 3 C s 68 1.551498 3 C s
129 -1.507167 8 H s 119 1.332886 7 H s
36 -1.315617 2 C px 109 -1.286415 6 H s
44 1.186757 2 C px 7 -1.173117 1 C px
Vector 130 Occ=0.000000D+00 E= 4.115037D+00
MO Center= -1.3D+00, 1.2D-01, -3.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.918591 1 C pz 114 0.887570 6 H pz
117 -0.867696 6 H pz 28 -0.848842 1 C dyz
9 -0.566927 1 C pz 22 0.553329 1 C dyz
93 0.537800 4 H py 20 0.524113 1 C dxz
43 0.509196 2 C s 26 -0.485672 1 C dxz
Vector 131 Occ=0.000000D+00 E= 4.133139D+00
MO Center= -1.4D+00, 7.2D-01, 7.5D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.236261 1 C py 72 -1.099914 3 C s
39 0.892058 2 C s 106 -0.843784 5 H py
54 -0.834342 2 C dxy 103 0.833376 5 H py
119 0.794728 7 H s 41 -0.762134 2 C py
27 0.679993 1 C dyy 10 -0.674569 1 C s
Vector 132 Occ=0.000000D+00 E= 4.152880D+00
MO Center= -1.9D-01, -1.0D-01, -7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.588860 2 C s 119 3.397115 7 H s
10 -3.076307 1 C s 43 -2.889796 2 C s
56 -2.890991 2 C dyy 14 2.754427 1 C s
35 -2.437927 2 C s 82 1.936413 3 C dxx
54 -1.877305 2 C dxy 40 -1.746567 2 C px
Vector 133 Occ=0.000000D+00 E= 4.199591D+00
MO Center= 4.3D-01, -5.2D-01, 7.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.589955 3 C s 39 -3.327530 2 C s
72 -2.887436 3 C s 43 2.686071 2 C s
64 -1.858130 3 C s 70 1.795505 3 C py
10 -1.662988 1 C s 56 1.588591 2 C dyy
35 1.523287 2 C s 40 -1.474514 2 C px
Vector 134 Occ=0.000000D+00 E= 4.261490D+00
MO Center= -2.8D-01, 6.8D-01, -5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.003840 3 C s 39 -3.393509 2 C s
41 2.346727 2 C py 53 1.972521 2 C dxx
72 -1.973577 3 C s 85 -1.724336 3 C dyy
14 1.639927 1 C s 129 1.308166 8 H s
43 1.290738 2 C s 40 -1.227536 2 C px
Vector 135 Occ=0.000000D+00 E= 4.442189D+00
MO Center= 6.7D-03, 4.8D-02, 8.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.444352 1 C s 39 3.236355 2 C s
139 2.764631 9 H s 43 -2.465980 2 C s
68 -2.329296 3 C s 119 -2.158391 7 H s
82 -2.097997 3 C dxx 129 1.787412 8 H s
54 1.360208 2 C dxy 64 -1.300287 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643009D+00
MO Center= 7.3D-01, -3.5D-01, 9.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.315768 1 C s 43 -3.796449 2 C s
129 -2.436807 8 H s 53 -2.004066 2 C dxx
85 2.005764 3 C dyy 68 1.954586 3 C s
44 1.915445 2 C px 35 -1.902274 2 C s
139 -1.843591 9 H s 6 1.693582 1 C s
Vector 137 Occ=0.000000D+00 E= 4.912352D+00
MO Center= 5.9D-02, 3.6D-01, 3.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.194554 1 C s 53 -2.160234 2 C dxx
10 -1.898834 1 C s 139 -1.884349 9 H s
24 1.720324 1 C dxx 7 1.667618 1 C px
36 1.520004 2 C px 82 1.407244 3 C dxx
64 1.397817 3 C s 29 1.340204 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.052847D+00
MO Center= -1.3D+00, 6.7D-01, -1.4D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.385182 1 C pz 43 -1.264550 2 C s
22 1.187253 1 C dyz 72 1.174346 3 C s
20 -0.944599 1 C dxz 89 0.876286 4 H s
99 -0.856208 5 H s 104 0.714816 5 H pz
94 0.699479 4 H pz 90 -0.560474 4 H s
Vector 139 Occ=0.000000D+00 E= 5.064034D+00
MO Center= 2.8D-01, -6.9D-01, 8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.854702 2 C px 14 1.766358 1 C s
73 -1.211734 3 C px 66 1.159410 3 C py
130 -1.099592 8 H s 74 -1.031572 3 C py
140 0.931495 9 H s 77 -0.806723 3 C dxy
131 -0.774718 8 H s 121 -0.762384 7 H s
Vector 140 Occ=0.000000D+00 E= 5.183421D+00
MO Center= 2.4D-01, -9.6D-02, 7.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.035153 2 C s 54 -2.908506 2 C dxy
37 -2.581588 2 C py 66 -2.372828 3 C py
72 -2.346437 3 C s 119 2.255089 7 H s
83 1.771229 3 C dxy 139 -1.668359 9 H s
39 -1.531935 2 C s 65 1.451972 3 C px
Vector 141 Occ=0.000000D+00 E= 5.215650D+00
MO Center= -2.0D-01, -3.4D-02, -5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.500811 2 C dyy 119 -2.046913 7 H s
82 -1.898346 3 C dxx 54 1.757686 2 C dxy
35 1.643926 2 C s 64 -1.353445 3 C s
8 1.306003 1 C py 45 1.291769 2 C py
72 1.182232 3 C s 109 1.178271 6 H s
Vector 142 Occ=0.000000D+00 E= 8.654732D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.375234 3 C s 43 5.211900 2 C s
39 -4.727275 2 C s 35 -4.438837 2 C s
68 -3.482567 3 C s 14 -2.762777 1 C s
76 2.293673 3 C dxx 79 2.264313 3 C dyy
81 2.269748 3 C dzz 47 2.222187 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.812160D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.127269 1 C s 6 6.658965 1 C s
21 -3.164686 1 C dyy 23 -3.174232 1 C dzz
18 -3.130447 1 C dxx 27 -2.504078 1 C dyy
24 -2.394743 1 C dxx 29 -2.404781 1 C dzz
43 -2.237715 2 C s 2 -1.795801 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948714D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761713 2 C s 68 -5.903594 3 C s
35 4.401839 2 C s 64 -4.265902 3 C s
43 -3.698139 2 C s 72 3.708606 3 C s
50 -2.315682 2 C dyy 52 -2.305602 2 C dzz
47 -2.271517 2 C dxx 10 -2.198579 1 C s
Vector 145 Occ=0.000000D+00 E= 3.465392D+01
MO Center= 6.8D-01, -2.6D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.035975 2 C s 64 -5.082569 3 C s
39 -4.989635 2 C s 68 -4.757216 3 C s
35 -3.412696 2 C s 60 3.330793 3 C s
14 -3.309945 1 C s 31 2.819834 2 C s
72 -2.030206 3 C s 53 2.010051 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532141D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.647680 1 C s 6 5.696218 1 C s
2 -4.392308 1 C s 39 -3.475276 2 C s
27 -2.775662 1 C dyy 23 -2.697413 1 C dzz
21 -2.677391 1 C dyy 18 -2.636593 1 C dxx
24 -2.616695 1 C dxx 29 -2.588209 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561167D+01
MO Center= 6.0D-01, -1.3D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.866649 2 C s 68 -6.716976 3 C s
43 -5.418086 2 C s 72 4.841178 3 C s
35 4.173624 2 C s 64 -3.673259 3 C s
31 -3.360886 2 C s 60 3.021767 3 C s
53 -2.486135 2 C dxx 58 -2.268237 2 C dzz
center of mass
--------------
x = 0.05166926 y = -0.00372215 z = 0.00447282
moments of inertia (a.u.)
------------------
69.550954712887 59.739705038529 -19.306027877203
59.739705038529 165.147074735131 9.829603560751
-19.306027877203 9.829603560751 218.414204390896
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138815 -0.069407 -0.069407 -0.000000
1 0 1 0 0.092693 0.046347 0.046347 -0.000000
1 0 0 1 -0.009009 -0.004504 -0.004504 0.000000
2 2 0 0 -14.577990 -58.011367 -58.011367 101.444744
2 1 1 0 0.026724 17.855236 17.855236 -35.683747
2 1 0 1 0.194087 -5.949444 -5.949444 12.092975
2 0 2 0 -14.241105 -28.900836 -28.900836 43.560568
2 0 1 1 -0.144126 3.013319 3.013319 -6.170765
2 0 0 2 -16.386441 -11.754842 -11.754842 7.123243
Task times cpu: 17.6s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17383375 0.38076375 -0.14453396
2 C 6.0000 0.31657125 0.35080275 0.00466804
3 C 6.0000 1.05041725 -0.74534025 0.15626904
4 H 1.0000 -1.47882075 1.07604075 -0.92992796
5 H 1.0000 -1.64972675 0.72299875 0.77809904
6 H 1.0000 -1.57166275 -0.60464325 -0.38576296
7 H 1.0000 0.81604825 1.31498075 -0.00614896
8 H 1.0000 0.60063425 -1.73072425 0.17557004
9 H 1.0000 2.12459925 -0.69601025 0.26975204
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8625863722
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81264
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62063
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12107
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -136.58221
24 Torsion 3 2 1 5 104.99786
25 Torsion 3 2 1 6 -15.51675
26 Torsion 4 1 2 7 43.97583
27 Torsion 5 1 2 7 -74.44411
28 Torsion 6 1 2 7 165.04128
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17383375 0.38076375 -0.14453396
C 0.31657125 0.35080275 0.00466804
C 1.05041725 -0.74534025 0.15626904
H -1.47882075 1.07604075 -0.92992796
H -1.64972675 0.72299875 0.77809904
H -1.57166275 -0.60464325 -0.38576296
H 0.81604825 1.31498075 -0.00614896
H 0.60063425 -1.73072425 0.17557004
H 2.12459925 -0.69601025 0.26975204
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 50.2
Time prior to 1st pass: 50.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9510888204 -1.89D+02 4.01D-04 8.14D-03 54.6
d= 0,ls=0.0,diis 2 -117.9525915947 -1.50D-03 5.43D-05 5.40D-05 58.8
d= 0,ls=0.0,diis 3 -117.9526068969 -1.53D-05 1.17D-05 2.56D-06 63.0
d= 0,ls=0.0,diis 4 -117.9526067683 1.29D-07 6.42D-06 3.74D-06 67.2
Total DFT energy = -117.952606768323
One electron energy = -297.139281923550
Coulomb energy = 126.832724550909
Exchange-Corr. energy = -18.508635767880
Nuclear repulsion energy = 70.862586372198
Numeric. integr. density = 24.000004238983
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017915D+01
MO Center= 3.2D-01, 3.5D-01, 4.8D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564836 2 C s 31 0.452881 2 C s
39 0.068584 2 C s 43 -0.054841 2 C s
72 0.032679 3 C s 35 0.029919 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016950D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452969 1 C s
10 0.058634 1 C s 6 0.035642 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016298D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564853 3 C s 60 0.452962 3 C s
68 0.057916 3 C s 64 0.036828 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910459D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343946 2 C s 64 0.256348 3 C s
6 0.253037 1 C s 39 0.138939 2 C s
31 -0.128668 2 C s 68 0.098291 3 C s
60 -0.096651 3 C s 2 -0.093486 1 C s
30 -0.086650 2 C s 10 0.080315 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898184D-01
MO Center= -2.6D-01, 1.2D-02, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341714 1 C s 64 -0.307166 3 C s
10 0.149152 1 C s 2 -0.126108 1 C s
68 -0.117862 3 C s 36 -0.111881 2 C px
60 0.110463 3 C s 89 0.084708 4 H s
1 -0.084137 1 C s 99 0.081284 5 H s
Vector 6 Occ=2.000000D+00 E=-5.577850D-01
MO Center= 3.8D-01, -8.0D-02, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300977 2 C s 64 -0.232724 3 C s
119 0.140086 7 H s 39 0.132936 2 C s
6 -0.129882 1 C s 129 -0.116603 8 H s
66 0.114994 3 C py 118 0.114518 7 H s
68 -0.110460 3 C s 31 -0.101692 2 C s
Vector 7 Occ=2.000000D+00 E=-4.716041D-01
MO Center= 4.6D-01, -5.8D-02, 2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204292 3 C px 139 0.172040 9 H s
37 0.159234 2 C py 61 0.150924 3 C px
8 0.126438 1 C py 138 0.125108 9 H s
119 0.122004 7 H s 33 0.117722 2 C py
69 0.097702 3 C px 89 0.094908 4 H s
Vector 8 Occ=2.000000D+00 E=-4.269654D-01
MO Center= 2.1D-02, -3.8D-01, 6.7D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225277 3 C py 129 -0.182267 8 H s
36 0.174366 2 C px 62 0.165618 3 C py
7 -0.160455 1 C px 109 0.128827 6 H s
128 -0.125309 8 H s 32 0.122330 2 C px
37 -0.120600 2 C py 70 0.116776 3 C py
Vector 9 Occ=2.000000D+00 E=-4.171886D-01
MO Center= -1.2D+00, 5.1D-01, -8.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276397 1 C pz 99 0.216918 5 H s
5 0.197073 1 C pz 13 0.166540 1 C pz
89 -0.158076 4 H s 98 0.152868 5 H s
88 -0.110618 4 H s 38 0.106395 2 C pz
100 0.095615 5 H s 90 -0.074407 4 H s
Vector 10 Occ=2.000000D+00 E=-3.769687D-01
MO Center= -5.3D-01, 1.5D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.225477 1 C py 109 -0.171452 6 H s
89 0.165283 4 H s 4 0.162335 1 C py
65 -0.153663 3 C px 12 0.149629 1 C py
37 -0.131424 2 C py 88 0.118645 4 H s
108 -0.117880 6 H s 139 -0.118217 9 H s
Vector 11 Occ=2.000000D+00 E=-3.498124D-01
MO Center= 3.4D-01, -5.1D-02, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178026 1 C px 119 -0.177627 7 H s
36 -0.169770 2 C px 129 -0.145508 8 H s
139 0.137583 9 H s 118 -0.130909 7 H s
37 -0.128326 2 C py 3 0.123146 1 C px
65 0.121848 3 C px 32 -0.116546 2 C px
Vector 12 Occ=2.000000D+00 E=-2.628162D-01
MO Center= 5.3D-01, -1.7D-01, 8.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274451 3 C pz 38 0.252636 2 C pz
71 0.235810 3 C pz 42 0.210815 2 C pz
63 0.183128 3 C pz 34 0.167287 2 C pz
99 -0.105454 5 H s 100 -0.091364 5 H s
9 -0.079513 1 C pz 89 0.077371 4 H s
Vector 13 Occ=0.000000D+00 E=-4.657496D-03
MO Center= -6.1D-01, 5.2D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.039001 1 C s 43 -3.645948 2 C s
72 2.430630 3 C s 44 1.804247 2 C px
121 -1.607339 7 H s 45 1.238468 2 C py
101 -1.046158 5 H s 131 -1.050356 8 H s
91 -1.030506 4 H s 111 -0.934743 6 H s
Vector 14 Occ=0.000000D+00 E=-4.830060D-04
MO Center= 5.2D-01, -3.3D-01, 6.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.123203 3 C s 43 -0.966264 2 C s
46 -0.835433 2 C pz 75 0.742850 3 C pz
101 0.615645 5 H s 111 -0.539984 6 H s
45 0.455012 2 C py 42 -0.416150 2 C pz
14 0.405759 1 C s 71 0.354758 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.551818D-02
MO Center= 5.0D-01, 3.4D-01, -5.3D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.085269 1 C s 121 2.299943 7 H s
72 -1.854896 3 C s 141 1.782548 9 H s
43 -1.671579 2 C s 111 -1.564387 6 H s
45 -0.964525 2 C py 101 -0.763048 5 H s
91 -0.603737 4 H s 73 -0.583464 3 C px
Vector 16 Occ=0.000000D+00 E= 1.736200D-02
MO Center= 4.9D-01, -1.0D+00, 1.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.425835 3 C s 43 -3.815689 2 C s
131 -2.526044 8 H s 91 1.281336 4 H s
141 -1.198398 9 H s 121 1.061856 7 H s
101 0.656870 5 H s 15 0.493384 1 C px
73 -0.390746 3 C px 16 -0.342759 1 C py
Vector 17 Occ=0.000000D+00 E= 3.520008D-02
MO Center= -1.4D+00, 1.3D+00, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.421200 2 C s 72 -4.227815 3 C s
101 -3.917499 5 H s 91 2.996034 4 H s
17 1.689166 1 C pz 45 -1.559001 2 C py
73 1.158397 3 C px 111 1.092011 6 H s
14 -0.787207 1 C s 141 -0.558467 9 H s
Vector 18 Occ=0.000000D+00 E= 4.510512D-02
MO Center= 7.8D-01, -1.2D-01, 3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.768942 9 H s 121 -5.192466 7 H s
131 -4.521901 8 H s 73 -3.694041 3 C px
43 3.239520 2 C s 44 3.024087 2 C px
45 2.691920 2 C py 74 -2.531101 3 C py
91 1.653272 4 H s 101 1.060165 5 H s
Vector 19 Occ=0.000000D+00 E= 5.570477D-02
MO Center= -8.9D-01, -9.7D-01, -4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.238878 6 H s 131 -3.901661 8 H s
91 -2.778970 4 H s 72 -2.160216 3 C s
141 2.020055 9 H s 16 1.874389 1 C py
44 1.583727 2 C px 43 1.481197 2 C s
74 -1.428787 3 C py 101 -1.252855 5 H s
Vector 20 Occ=0.000000D+00 E= 7.919690D-02
MO Center= -4.5D-01, 9.5D-02, -6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.165997 2 C s 72 -8.311758 3 C s
14 -7.336542 1 C s 121 4.032316 7 H s
45 -3.702059 2 C py 15 -3.465407 1 C px
44 -2.714971 2 C px 101 -2.528146 5 H s
16 2.285888 1 C py 73 2.148131 3 C px
Vector 21 Occ=0.000000D+00 E= 8.788272D-02
MO Center= 5.1D-01, -4.3D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.897111 2 C s 72 -8.496025 3 C s
14 -5.845944 1 C s 45 -3.949202 2 C py
121 2.973472 7 H s 73 2.699325 3 C px
91 -2.243516 4 H s 15 -1.753085 1 C px
44 -1.679829 2 C px 16 1.507322 1 C py
Vector 22 Occ=0.000000D+00 E= 9.090065D-02
MO Center= -5.2D-01, -1.8D-01, 2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.093863 2 C s 72 -10.489609 3 C s
45 -4.707187 2 C py 14 -4.524901 1 C s
17 -3.048303 1 C pz 91 -2.504216 4 H s
16 2.469019 1 C py 121 2.433087 7 H s
73 2.420691 3 C px 74 -2.350314 3 C py
Vector 23 Occ=0.000000D+00 E= 9.978557D-02
MO Center= -4.2D-01, 1.1D+00, 8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.012119 2 C s 14 -16.437214 1 C s
72 -9.747318 3 C s 44 -5.193258 2 C px
73 5.195621 3 C px 45 -4.934642 2 C py
15 -4.840402 1 C px 121 4.572360 7 H s
141 -4.426040 9 H s 131 3.676903 8 H s
Vector 24 Occ=0.000000D+00 E= 1.128973D-01
MO Center= 4.7D-01, -4.5D-02, 7.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.922322 2 C s 14 -11.421215 1 C s
44 -6.117980 2 C px 73 4.005365 3 C px
15 -2.229100 1 C px 141 -2.055002 9 H s
121 1.790998 7 H s 74 -1.732480 3 C py
46 -1.541899 2 C pz 68 1.538249 3 C s
Vector 25 Occ=0.000000D+00 E= 1.221526D-01
MO Center= -8.5D-01, 5.3D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.886599 1 C s 72 3.820134 3 C s
44 3.365465 2 C px 111 -3.382112 6 H s
43 -3.038590 2 C s 91 -2.918139 4 H s
101 -2.370449 5 H s 141 -2.290952 9 H s
45 2.239660 2 C py 121 -1.909087 7 H s
Vector 26 Occ=0.000000D+00 E= 1.379061D-01
MO Center= 3.2D-01, 2.7D-01, 8.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.842911 1 C s 72 -12.358596 3 C s
44 10.442536 2 C px 15 6.133458 1 C px
121 -5.763743 7 H s 74 -5.059259 3 C py
101 2.843854 5 H s 16 -2.179176 1 C py
91 2.186403 4 H s 46 1.651452 2 C pz
Vector 27 Occ=0.000000D+00 E= 1.381936D-01
MO Center= 2.3D-01, -3.1D-01, -4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.842496 1 C s 72 -10.414901 3 C s
44 8.204609 2 C px 43 -6.382998 2 C s
74 -5.999222 3 C py 131 -4.927267 8 H s
15 4.173633 1 C px 111 -3.427107 6 H s
121 2.412992 7 H s 16 -2.342319 1 C py
Vector 28 Occ=0.000000D+00 E= 1.439228D-01
MO Center= 3.5D-01, -4.7D-01, -3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.267005 3 C s 14 -4.503741 1 C s
91 4.135436 4 H s 131 -3.170039 8 H s
101 -3.042053 5 H s 141 -2.988609 9 H s
17 2.585447 1 C pz 111 2.334133 6 H s
68 -2.121772 3 C s 43 -1.463990 2 C s
Vector 29 Occ=0.000000D+00 E= 1.467088D-01
MO Center= 3.5D-01, -1.0D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -6.668214 8 H s 44 6.516998 2 C px
14 6.378002 1 C s 43 -5.311960 2 C s
74 -4.097122 3 C py 111 4.077056 6 H s
15 3.121760 1 C px 72 2.968841 3 C s
101 2.732455 5 H s 16 2.653522 1 C py
Vector 30 Occ=0.000000D+00 E= 1.598378D-01
MO Center= 6.4D-01, 2.4D-01, 9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.284900 3 C s 45 11.976806 2 C py
14 -11.170088 1 C s 73 -10.205791 3 C px
121 -9.360583 7 H s 141 9.076613 9 H s
131 -5.885915 8 H s 15 -3.778514 1 C px
16 -3.223571 1 C py 111 -2.885802 6 H s
Vector 31 Occ=0.000000D+00 E= 1.656022D-01
MO Center= -1.5D-01, 9.7D-02, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.853505 3 C s 43 -38.766678 2 C s
44 -15.890157 2 C px 45 15.186066 2 C py
74 13.826860 3 C py 14 -11.909586 1 C s
111 -8.976208 6 H s 16 -6.564401 1 C py
131 6.415741 8 H s 101 5.008560 5 H s
Vector 32 Occ=0.000000D+00 E= 1.841696D-01
MO Center= -9.2D-01, 4.4D-01, -6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.586449 8 H s 91 3.542411 4 H s
111 -3.265889 6 H s 121 -2.674430 7 H s
90 -2.438733 4 H s 43 2.174988 2 C s
45 2.143174 2 C py 141 -2.087824 9 H s
73 2.041552 3 C px 16 -1.843127 1 C py
Vector 33 Occ=0.000000D+00 E= 2.025856D-01
MO Center= -1.5D-01, 2.2D-01, 8.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.752834 3 C s 14 -11.880014 1 C s
43 -11.307602 2 C s 44 -7.530501 2 C px
73 -5.799660 3 C px 45 4.807600 2 C py
74 3.755506 3 C py 15 -3.700472 1 C px
141 3.614778 9 H s 100 2.334893 5 H s
Vector 34 Occ=0.000000D+00 E= 2.087437D-01
MO Center= 1.1D-01, -2.4D-01, 9.7D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.207098 1 C s 43 -22.163988 2 C s
44 14.856606 2 C px 15 8.775029 1 C px
74 -5.434604 3 C py 72 -4.756091 3 C s
131 -4.008690 8 H s 130 -3.689182 8 H s
68 3.580182 3 C s 45 -2.635830 2 C py
Vector 35 Occ=0.000000D+00 E= 2.217657D-01
MO Center= 3.5D-01, -3.6D-02, 6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.062220 2 C s 72 -54.946796 3 C s
14 -23.779086 1 C s 45 -19.169395 2 C py
74 -9.440983 3 C py 73 6.769034 3 C px
121 6.385549 7 H s 15 -5.671447 1 C px
16 4.966125 1 C py 39 -4.295869 2 C s
Vector 36 Occ=0.000000D+00 E= 2.602816D-01
MO Center= -1.4D-01, 2.7D-01, 2.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.275083 1 C s 44 15.449256 2 C px
72 -11.607491 3 C s 74 -6.866642 3 C py
15 6.734592 1 C px 121 -6.544170 7 H s
43 -6.296724 2 C s 73 -5.917877 3 C px
131 -5.575901 8 H s 141 5.517343 9 H s
Vector 37 Occ=0.000000D+00 E= 2.870186D-01
MO Center= -1.2D+00, 2.9D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.082443 1 C s 72 -17.524012 3 C s
10 8.077649 1 C s 45 -8.059798 2 C py
73 7.118168 3 C px 39 -5.532680 2 C s
100 -5.458605 5 H s 90 -4.879168 4 H s
110 -4.472380 6 H s 121 4.185857 7 H s
Vector 38 Occ=0.000000D+00 E= 3.487842D-01
MO Center= 3.2D-01, -1.7D-01, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.616670 1 C s 43 -18.584086 2 C s
72 13.026582 3 C s 44 12.857268 2 C px
73 -12.814734 3 C px 45 12.121153 2 C py
121 -8.299406 7 H s 131 -7.190961 8 H s
141 7.184778 9 H s 10 5.689963 1 C s
Vector 39 Occ=0.000000D+00 E= 3.728214D-01
MO Center= 3.2D-01, -3.5D-01, -7.3D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.447486 3 C s 68 8.869664 3 C s
39 -7.615477 2 C s 14 6.545807 1 C s
44 5.647047 2 C px 74 -4.619172 3 C py
43 4.477791 2 C s 41 4.056172 2 C py
70 3.923211 3 C py 45 -2.921484 2 C py
Vector 40 Occ=0.000000D+00 E= 4.064433D-01
MO Center= 2.1D-01, -6.4D-02, 4.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.849484 2 C s 72 -6.610883 3 C s
68 -6.404972 3 C s 14 -5.544218 1 C s
45 -4.641419 2 C py 121 2.556696 7 H s
44 -2.472254 2 C px 15 -2.267254 1 C px
64 2.270339 3 C s 10 1.840485 1 C s
Vector 41 Occ=0.000000D+00 E= 4.306714D-01
MO Center= -6.0D-01, 1.6D-01, -2.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.505793 2 C s 14 -7.289558 1 C s
39 -5.153476 2 C s 73 -3.596957 3 C px
10 -3.017388 1 C s 141 3.006651 9 H s
100 2.462446 5 H s 121 -2.315983 7 H s
35 2.233643 2 C s 45 2.214546 2 C py
Vector 42 Occ=0.000000D+00 E= 4.417143D-01
MO Center= -2.5D-01, 1.3D-01, 6.6D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.929712 2 C s 72 -12.303856 3 C s
14 -10.432838 1 C s 10 -5.995531 1 C s
45 -4.351615 2 C py 74 -4.018096 3 C py
90 3.170748 4 H s 131 -2.665341 8 H s
141 2.481655 9 H s 120 2.100678 7 H s
Vector 43 Occ=0.000000D+00 E= 4.632616D-01
MO Center= 4.6D-01, 1.8D-02, 8.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.726961 2 C s 39 -5.980018 2 C s
44 3.387714 2 C px 14 3.339123 1 C s
72 -3.239393 3 C s 74 -2.721726 3 C py
120 -2.459609 7 H s 121 -2.227626 7 H s
131 -2.057807 8 H s 17 1.905850 1 C pz
Vector 44 Occ=0.000000D+00 E= 4.722401D-01
MO Center= -1.1D+00, 4.7D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.457998 3 C s 43 -7.381323 2 C s
45 6.429669 2 C py 16 -4.912907 1 C py
111 -4.335857 6 H s 68 4.155964 3 C s
74 3.310078 3 C py 44 -3.251276 2 C px
10 3.136922 1 C s 131 2.888547 8 H s
Vector 45 Occ=0.000000D+00 E= 5.082582D-01
MO Center= 5.8D-02, -8.7D-02, -1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.439138 2 C s 72 -16.792835 3 C s
10 -10.322979 1 C s 14 -4.813748 1 C s
45 -4.587941 2 C py 39 3.910011 2 C s
6 3.212474 1 C s 73 2.266493 3 C px
130 2.229185 8 H s 90 1.898488 4 H s
Vector 46 Occ=0.000000D+00 E= 5.143089D-01
MO Center= -2.3D-01, 3.8D-02, 2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.204739 1 C s 39 -4.112897 2 C s
14 3.123052 1 C s 6 -2.808180 1 C s
68 2.397744 3 C s 100 -2.315627 5 H s
43 -2.026147 2 C s 13 1.770715 1 C pz
120 1.719462 7 H s 130 -1.727366 8 H s
Vector 47 Occ=0.000000D+00 E= 5.264707D-01
MO Center= 5.4D-01, -5.2D-02, 5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.885950 3 C s 45 2.671034 2 C py
68 1.945293 3 C s 120 -1.367730 7 H s
43 -1.299436 2 C s 121 -1.305091 7 H s
14 -1.249767 1 C s 10 -0.962602 1 C s
90 0.947080 4 H s 13 0.886479 1 C pz
Vector 48 Occ=0.000000D+00 E= 5.385330D-01
MO Center= 3.4D-01, -5.9D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.928521 3 C s 68 -11.042257 3 C s
39 8.534151 2 C s 43 -8.080049 2 C s
10 -5.184652 1 C s 64 3.589894 3 C s
44 -3.413295 2 C px 35 -2.954570 2 C s
14 -2.825973 1 C s 121 2.580288 7 H s
Vector 49 Occ=0.000000D+00 E= 5.515266D-01
MO Center= 1.8D-01, 1.0D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.484179 2 C s 72 -11.197011 3 C s
10 8.264590 1 C s 68 -5.760817 3 C s
140 3.484979 9 H s 14 -2.929680 1 C s
39 -2.927751 2 C s 6 -2.736266 1 C s
45 -2.716517 2 C py 74 -2.697886 3 C py
Vector 50 Occ=0.000000D+00 E= 5.601534D-01
MO Center= -2.3D-01, 3.7D-01, 4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.978675 1 C s 43 -7.145881 2 C s
39 5.548302 2 C s 10 4.084920 1 C s
44 3.944721 2 C px 100 -2.724279 5 H s
15 2.420236 1 C px 101 2.387849 5 H s
120 -2.354754 7 H s 13 1.742619 1 C pz
Vector 51 Occ=0.000000D+00 E= 5.643148D-01
MO Center= -2.2D-01, 1.5D-01, -5.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.807106 1 C s 72 -6.606144 3 C s
44 6.371576 2 C px 68 5.372795 3 C s
90 -3.019151 4 H s 15 2.931433 1 C px
10 2.827121 1 C s 91 2.606356 4 H s
74 -2.544854 3 C py 43 -2.498799 2 C s
Vector 52 Occ=0.000000D+00 E= 5.834308D-01
MO Center= -6.1D-01, -5.4D-01, -1.7D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.328201 2 C s 72 -13.241492 3 C s
10 -9.640195 1 C s 68 4.675619 3 C s
45 -4.506128 2 C py 110 4.328057 6 H s
14 -4.097823 1 C s 39 -3.028053 2 C s
6 2.614321 1 C s 131 2.553386 8 H s
Vector 53 Occ=0.000000D+00 E= 5.999067D-01
MO Center= -7.4D-02, 1.5D-01, 2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.648156 2 C s 72 -6.778558 3 C s
39 -6.478710 2 C s 14 -3.936264 1 C s
10 3.164233 1 C s 101 -2.199338 5 H s
68 2.091236 3 C s 15 -1.846506 1 C px
45 -1.806998 2 C py 44 -1.766233 2 C px
Vector 54 Occ=0.000000D+00 E= 6.049914D-01
MO Center= -7.1D-02, 1.4D-01, -3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.022027 2 C s 72 -16.733410 3 C s
39 -13.945199 2 C s 10 8.418167 1 C s
45 -5.772556 2 C py 14 -4.566302 1 C s
68 3.529822 3 C s 35 3.429734 2 C s
15 -3.378808 1 C px 11 3.151863 1 C px
Vector 55 Occ=0.000000D+00 E= 6.444756D-01
MO Center= 3.8D-01, 1.2D-02, 3.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.843362 1 C s 39 -3.452817 2 C s
43 3.402102 2 C s 72 -3.242886 3 C s
100 -2.267633 5 H s 13 1.889395 1 C pz
14 1.567669 1 C s 6 -1.330812 1 C s
35 1.045229 2 C s 40 1.027720 2 C px
Vector 56 Occ=0.000000D+00 E= 6.756157D-01
MO Center= 4.6D-01, -8.3D-02, 1.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.680541 2 C s 14 4.587651 1 C s
39 3.007723 2 C s 10 -2.700579 1 C s
44 2.149811 2 C px 72 1.880972 3 C s
73 -1.555587 3 C px 45 1.319664 2 C py
130 -1.237970 8 H s 42 -1.202952 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.885302D-01
MO Center= 8.7D-01, -2.6D-01, 7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.940973 1 C s 43 -14.428294 2 C s
44 10.700305 2 C px 73 -9.216024 3 C px
45 8.609648 2 C py 72 7.998068 3 C s
120 -6.328660 7 H s 121 -5.853791 7 H s
130 -5.820285 8 H s 10 4.665081 1 C s
Vector 58 Occ=0.000000D+00 E= 7.037626D-01
MO Center= -8.7D-01, 2.3D-01, -6.1D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.120432 1 C s 43 -10.043109 2 C s
10 -9.558721 1 C s 72 -6.627226 3 C s
44 5.690174 2 C px 15 4.702640 1 C px
39 4.343117 2 C s 40 -4.350522 2 C px
11 -3.944564 1 C px 100 -2.944180 5 H s
Vector 59 Occ=0.000000D+00 E= 7.238383D-01
MO Center= 7.3D-01, -2.0D-01, 5.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.840350 3 C s 43 -21.539984 2 C s
68 -15.566374 3 C s 39 15.487809 2 C s
45 7.046259 2 C py 41 -6.703294 2 C py
74 6.628910 3 C py 70 -6.503155 3 C py
44 -5.837107 2 C px 40 5.189249 2 C px
Vector 60 Occ=0.000000D+00 E= 7.883225D-01
MO Center= 9.3D-02, 2.5D-01, -5.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.930454 1 C s 41 4.813588 2 C py
72 -4.743155 3 C s 68 4.374776 3 C s
45 -3.561175 2 C py 119 -2.943727 7 H s
121 2.695016 7 H s 73 2.345656 3 C px
39 -2.316225 2 C s 69 -2.146029 3 C px
Vector 61 Occ=0.000000D+00 E= 7.912506D-01
MO Center= -1.5D-01, -2.5D-02, -1.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.547269 1 C s 39 5.284473 2 C s
43 -4.737768 2 C s 10 -4.251599 1 C s
40 -3.086809 2 C px 69 3.047566 3 C px
44 2.705406 2 C px 139 -2.193244 9 H s
73 -1.677990 3 C px 131 -1.679717 8 H s
Vector 62 Occ=0.000000D+00 E= 8.664882D-01
MO Center= -1.1D+00, 2.4D-01, -9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.729254 3 C px 40 1.683774 2 C px
41 1.311884 2 C py 14 1.242947 1 C s
72 -1.105308 3 C s 10 0.910189 1 C s
70 -0.820969 3 C py 120 -0.817308 7 H s
139 0.780807 9 H s 129 -0.748631 8 H s
Vector 63 Occ=0.000000D+00 E= 9.161283D-01
MO Center= 1.1D+00, -9.8D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.156485 1 C s 69 3.608076 3 C px
40 -3.093046 2 C px 43 -3.060859 2 C s
44 2.668783 2 C px 39 2.162039 2 C s
70 2.127893 3 C py 139 -1.709732 9 H s
72 -1.501358 3 C s 41 -1.412937 2 C py
Vector 64 Occ=0.000000D+00 E= 9.394821D-01
MO Center= 7.0D-02, 8.8D-02, 1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.590662 3 C s 39 -1.959969 2 C s
41 1.615587 2 C py 43 -1.426243 2 C s
14 1.276013 1 C s 42 -1.281238 2 C pz
71 0.944929 3 C pz 147 -0.826987 9 H pz
86 0.808541 3 C dyz 69 -0.792826 3 C px
Vector 65 Occ=0.000000D+00 E= 9.426362D-01
MO Center= 2.0D-01, -5.0D-02, 1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.205700 1 C s 39 -7.058546 2 C s
72 5.999612 3 C s 40 5.830117 2 C px
11 3.354793 1 C px 45 2.916456 2 C py
14 -2.771494 1 C s 69 -2.003080 3 C px
120 -1.891580 7 H s 35 1.301295 2 C s
Vector 66 Occ=0.000000D+00 E= 9.958487D-01
MO Center= -3.5D-02, 4.1D-01, 1.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.010273 1 C s 10 1.579573 1 C s
39 -1.475455 2 C s 28 1.344500 1 C dyz
89 1.186186 4 H s 6 -0.969941 1 C s
26 -0.861089 1 C dxz 27 -0.861176 1 C dyy
127 -0.844990 7 H pz 42 0.778340 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.012151D+00
MO Center= 7.8D-01, -6.6D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.407053 1 C s 39 -2.200491 2 C s
71 -1.527736 3 C pz 42 1.416712 2 C pz
72 1.242259 3 C s 137 1.220606 8 H pz
40 0.899952 2 C px 13 -0.815674 1 C pz
127 -0.782433 7 H pz 41 0.769592 2 C py
Vector 68 Occ=0.000000D+00 E= 1.051695D+00
MO Center= -1.8D-02, 7.7D-03, -5.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.447383 2 C s 10 -5.297139 1 C s
41 -4.530178 2 C py 43 -3.688648 2 C s
72 3.332185 3 C s 35 -3.190505 2 C s
68 -2.897017 3 C s 58 -2.037847 2 C dzz
6 1.926984 1 C s 27 1.785507 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.093130D+00
MO Center= -8.5D-01, 8.5D-02, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.961226 2 C s 72 -5.919674 3 C s
14 -5.058808 1 C s 45 -3.468597 2 C py
68 -3.137381 3 C s 12 -3.054063 1 C py
16 2.168602 1 C py 10 -2.091760 1 C s
109 -1.925607 6 H s 111 1.760009 6 H s
Vector 70 Occ=0.000000D+00 E= 1.105998D+00
MO Center= -1.5D-01, -1.2D-01, -6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.705716 2 C s 10 -3.162103 1 C s
43 -3.038399 2 C s 68 2.213887 3 C s
13 2.026971 1 C pz 35 -2.024829 2 C s
72 1.927189 3 C s 89 1.501491 4 H s
40 -1.458898 2 C px 99 -1.414500 5 H s
Vector 71 Occ=0.000000D+00 E= 1.139134D+00
MO Center= 6.1D-02, -2.6D-01, 3.4D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.257479 1 C s 43 -3.724900 2 C s
70 3.389134 3 C py 40 -3.279193 2 C px
68 3.252918 3 C s 41 2.915013 2 C py
44 2.505439 2 C px 12 -1.954852 1 C py
10 -1.941612 1 C s 35 -1.926031 2 C s
Vector 72 Occ=0.000000D+00 E= 1.158378D+00
MO Center= -5.9D-01, 1.2D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.802064 2 C s 14 -3.464797 1 C s
72 -3.066126 3 C s 13 2.890605 1 C pz
12 2.289065 1 C py 68 -1.972574 3 C s
41 -1.692135 2 C py 99 -1.590466 5 H s
44 -1.353707 2 C px 109 1.315013 6 H s
Vector 73 Occ=0.000000D+00 E= 1.181654D+00
MO Center= -8.0D-01, 1.9D-01, -7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.338179 2 C s 10 5.186655 1 C s
72 4.826737 3 C s 11 3.997483 1 C px
35 -2.837101 2 C s 56 -2.418248 2 C dyy
64 2.354252 3 C s 53 -1.797257 2 C dxx
14 1.742311 1 C s 85 1.635391 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.199473D+00
MO Center= -2.3D-01, 1.0D-01, 1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.717650 1 C s 68 4.036324 3 C s
39 -2.740380 2 C s 12 -2.285914 1 C py
64 -2.285649 3 C s 82 -2.012180 3 C dxx
120 -1.670881 7 H s 45 1.604035 2 C py
6 -1.526480 1 C s 40 1.391064 2 C px
Vector 75 Occ=0.000000D+00 E= 1.222977D+00
MO Center= -3.5D-02, 8.2D-02, 5.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.918420 3 C s 39 -3.416312 2 C s
64 -3.047518 3 C s 69 -2.424975 3 C px
85 -2.136446 3 C dyy 43 -2.003357 2 C s
41 1.943217 2 C py 82 -1.831063 3 C dxx
87 -1.790731 3 C dzz 86 -1.572140 3 C dyz
Vector 76 Occ=0.000000D+00 E= 1.272634D+00
MO Center= 3.3D-01, 4.9D-02, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.087647 3 C s 64 -2.468031 3 C s
10 -2.052536 1 C s 72 -1.912600 3 C s
85 -1.834179 3 C dyy 87 -1.718921 3 C dzz
69 -1.710292 3 C px 82 -1.711734 3 C dxx
83 -1.573914 3 C dxy 41 1.537899 2 C py
Vector 77 Occ=0.000000D+00 E= 1.301006D+00
MO Center= 2.8D-02, -7.5D-02, 3.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.008324 3 C s 10 -8.654518 1 C s
72 -8.248176 3 C s 43 6.134355 2 C s
40 -4.762891 2 C px 39 -4.542838 2 C s
70 3.676388 3 C py 11 -3.624445 1 C px
41 2.992180 2 C py 29 2.430097 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.307444D+00
MO Center= -3.6D-01, 6.8D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.511076 1 C s 40 6.583840 2 C px
68 -5.199775 3 C s 72 5.167613 3 C s
43 -3.708501 2 C s 41 -1.959039 2 C py
70 -1.955982 3 C py 44 -1.724661 2 C px
11 1.485083 1 C px 39 -1.397301 2 C s
Vector 79 Occ=0.000000D+00 E= 1.385433D+00
MO Center= -2.2D-01, 1.2D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.534239 2 C s 43 -12.714374 2 C s
72 9.719134 3 C s 68 -5.861486 3 C s
41 -3.834907 2 C py 35 -2.807340 2 C s
58 -2.686938 2 C dzz 69 2.560116 3 C px
45 2.450478 2 C py 70 -2.373633 3 C py
Vector 80 Occ=0.000000D+00 E= 1.388858D+00
MO Center= -3.0D-01, 3.6D-01, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.639768 2 C s 43 -10.538453 2 C s
72 7.893907 3 C s 68 -6.710138 3 C s
35 -2.882252 2 C s 41 -2.417586 2 C py
56 -2.409046 2 C dyy 58 -2.408049 2 C dzz
24 -2.062665 1 C dxx 6 -1.778227 1 C s
Vector 81 Occ=0.000000D+00 E= 1.411638D+00
MO Center= -5.4D-01, 1.4D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.334465 3 C s 43 -6.439932 2 C s
109 -2.613225 6 H s 44 -2.469404 2 C px
45 2.480166 2 C py 74 2.410882 3 C py
27 2.246988 1 C dyy 10 -2.105841 1 C s
12 -1.937444 1 C py 6 1.839979 1 C s
Vector 82 Occ=0.000000D+00 E= 1.420985D+00
MO Center= 4.0D-01, 8.1D-02, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.844589 3 C s 10 -3.874045 1 C s
70 2.919432 3 C py 41 2.417351 2 C py
129 2.113859 8 H s 83 -2.101172 3 C dxy
25 -1.759420 1 C dxy 72 -1.640982 3 C s
139 -1.646244 9 H s 130 1.554111 8 H s
Vector 83 Occ=0.000000D+00 E= 1.442663D+00
MO Center= -6.0D-01, 1.8D-01, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.155466 1 C dyz 89 2.688047 4 H s
57 -2.199602 2 C dyz 41 -2.179579 2 C py
99 -2.018783 5 H s 13 1.866838 1 C pz
44 -1.612454 2 C px 68 -1.612715 3 C s
10 -1.569020 1 C s 70 -1.512207 3 C py
Vector 84 Occ=0.000000D+00 E= 1.448467D+00
MO Center= -4.1D-01, -1.9D-01, -1.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.070485 1 C s 39 -7.879875 2 C s
72 -5.794431 3 C s 43 5.455251 2 C s
68 4.733208 3 C s 29 -4.608224 1 C dzz
6 -4.137516 1 C s 24 -3.400866 1 C dxx
44 2.458553 2 C px 99 2.457880 5 H s
Vector 85 Occ=0.000000D+00 E= 1.479064D+00
MO Center= 4.9D-01, -3.8D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.818275 3 C s 10 9.005639 1 C s
72 -7.203388 3 C s 39 -6.754252 2 C s
85 -4.772228 3 C dyy 64 -4.228264 3 C s
35 3.706113 2 C s 6 -3.450944 1 C s
82 -3.047595 3 C dxx 43 3.020628 2 C s
Vector 86 Occ=0.000000D+00 E= 1.510050D+00
MO Center= 6.2D-01, -1.1D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.857743 1 C s 68 7.551617 3 C s
44 5.911299 2 C px 43 -5.647212 2 C s
39 -3.940100 2 C s 130 -3.932019 8 H s
73 -3.107820 3 C px 10 2.912154 1 C s
129 -2.816806 8 H s 121 -2.793633 7 H s
Vector 87 Occ=0.000000D+00 E= 1.518580D+00
MO Center= 3.9D-02, 3.3D-01, 3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.909520 2 C s 26 -3.626873 1 C dxz
43 -3.071774 2 C s 14 3.055508 1 C s
99 -2.889789 5 H s 44 2.379624 2 C px
120 -2.370224 7 H s 73 -2.193837 3 C px
55 -2.101324 2 C dxz 45 1.954526 2 C py
Vector 88 Occ=0.000000D+00 E= 1.536817D+00
MO Center= 4.8D-01, 3.1D-01, -5.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.036501 2 C s 39 -9.682775 2 C s
14 -8.754270 1 C s 72 -6.234948 3 C s
45 -4.996202 2 C py 73 4.599589 3 C px
44 -4.527318 2 C px 120 3.899734 7 H s
68 3.272263 3 C s 10 -2.998990 1 C s
Vector 89 Occ=0.000000D+00 E= 1.551724D+00
MO Center= -6.4D-01, -1.7D-01, -4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.603619 1 C s 10 7.161311 1 C s
43 -6.186002 2 C s 110 -2.960884 6 H s
129 2.479592 8 H s 83 -2.312713 3 C dxy
139 -2.277629 9 H s 100 -2.172933 5 H s
24 -1.937229 1 C dxx 82 1.925822 3 C dxx
Vector 90 Occ=0.000000D+00 E= 1.594331D+00
MO Center= -7.3D-01, 1.2D-01, -6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.095027 1 C s 6 6.273568 1 C s
72 -6.284894 3 C s 10 -4.751509 1 C s
27 4.358658 1 C dyy 89 -3.666518 4 H s
29 3.532423 1 C dzz 11 -2.683041 1 C px
45 -2.621630 2 C py 99 -2.615099 5 H s
Vector 91 Occ=0.000000D+00 E= 1.715668D+00
MO Center= -2.8D-01, 4.9D-01, -1.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.666115 1 C s 54 5.141878 2 C dxy
25 4.329118 1 C dxy 10 -4.231898 1 C s
43 -4.003503 2 C s 109 -3.503863 6 H s
6 3.349510 1 C s 39 3.354642 2 C s
27 2.962430 1 C dyy 56 -2.922259 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.863458D+00
MO Center= 1.8D-01, 1.5D-02, 3.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.787020 7 H s 56 -7.051011 2 C dyy
82 6.500052 3 C dxx 139 -6.315392 9 H s
10 -6.000491 1 C s 54 -5.712548 2 C dxy
35 -3.886278 2 C s 72 -3.482551 3 C s
43 2.925543 2 C s 64 2.715670 3 C s
Vector 93 Occ=0.000000D+00 E= 1.992712D+00
MO Center= 4.1D-01, -3.0D-02, 4.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.621510 2 C dxx 64 -6.576729 3 C s
129 6.353488 8 H s 14 -6.102503 1 C s
6 -6.019075 1 C s 85 -5.907903 3 C dyy
10 5.870346 1 C s 43 5.750135 2 C s
82 -5.495785 3 C dxx 35 4.850914 2 C s
Vector 94 Occ=0.000000D+00 E= 2.590908D+00
MO Center= -9.1D-01, 4.5D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.166955 2 C s 72 -3.577302 3 C s
89 -2.942306 4 H s 99 1.910864 5 H s
13 -1.495758 1 C pz 45 -1.240926 2 C py
39 -1.207580 2 C s 17 1.122953 1 C pz
88 1.091337 4 H s 14 -0.913904 1 C s
Vector 95 Occ=0.000000D+00 E= 2.673712D+00
MO Center= -1.0D+00, -1.4D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.613055 2 C s 68 -3.560303 3 C s
109 3.548072 6 H s 10 -2.735603 1 C s
139 -2.650701 9 H s 82 2.322813 3 C dxx
12 2.189136 1 C py 35 -2.112205 2 C s
56 -2.053563 2 C dyy 119 2.056704 7 H s
Vector 96 Occ=0.000000D+00 E= 2.747495D+00
MO Center= 6.0D-01, -5.6D-02, 5.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.890407 7 H s 129 -3.534161 8 H s
39 2.714709 2 C s 35 -2.534093 2 C s
56 -2.388568 2 C dyy 64 1.940666 3 C s
41 -1.751685 2 C py 68 -1.737026 3 C s
10 -1.720935 1 C s 6 1.469919 1 C s
Vector 97 Occ=0.000000D+00 E= 2.763608D+00
MO Center= 3.4D-01, 6.6D-02, 5.6D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.633726 4 H s 38 1.103416 2 C pz
43 -1.030280 2 C s 99 -1.016342 5 H s
67 0.953883 3 C pz 39 -0.934615 2 C s
34 -0.893522 2 C pz 68 0.851194 3 C s
26 -0.826497 1 C dxz 119 -0.818951 7 H s
Vector 98 Occ=0.000000D+00 E= 2.812133D+00
MO Center= 5.6D-01, -1.9D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.730861 3 C s 139 3.708347 9 H s
14 -3.157623 1 C s 43 -3.070678 2 C s
129 2.850058 8 H s 68 -2.567850 3 C s
45 2.404755 2 C py 99 -2.250170 5 H s
39 1.982657 2 C s 41 -1.963671 2 C py
Vector 99 Occ=0.000000D+00 E= 2.896012D+00
MO Center= 7.0D-01, -3.3D-01, 8.1D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.266349 2 C pz 67 -1.258103 3 C pz
72 1.033492 3 C s 43 -0.882928 2 C s
63 0.883558 3 C pz 34 -0.849543 2 C pz
86 -0.694061 3 C dyz 109 0.663308 6 H s
41 -0.545828 2 C py 139 0.536399 9 H s
Vector 100 Occ=0.000000D+00 E= 2.947347D+00
MO Center= 5.2D-01, -3.0D-01, 9.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.808227 9 H s 69 -2.922734 3 C px
39 -2.875738 2 C s 6 -2.847710 1 C s
109 2.730901 6 H s 35 2.204179 2 C s
53 2.184582 2 C dxx 119 -2.192497 7 H s
99 2.139360 5 H s 64 -1.920449 3 C s
Vector 101 Occ=0.000000D+00 E= 3.036005D+00
MO Center= -4.0D-01, 9.9D-02, -5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.741677 1 C s 43 -4.535623 2 C s
129 4.020142 8 H s 64 -3.708617 3 C s
89 3.689406 4 H s 99 3.460370 5 H s
6 -3.435457 1 C s 109 2.849375 6 H s
85 -2.759270 3 C dyy 82 -2.597340 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.110549D+00
MO Center= -1.2D-01, 1.3D-01, -7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.780762 4 H s 109 -1.206108 6 H s
12 -1.173204 1 C py 10 -1.007381 1 C s
99 -0.899231 5 H s 139 -0.894443 9 H s
13 0.845861 1 C pz 51 -0.831473 2 C dyz
54 -0.818150 2 C dxy 35 -0.791965 2 C s
Vector 103 Occ=0.000000D+00 E= 3.153477D+00
MO Center= -4.9D-01, 1.2D-01, 9.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.579366 5 H s 10 -2.244136 1 C s
119 1.404168 7 H s 13 -1.359451 1 C pz
53 -1.253554 2 C dxx 35 -1.091173 2 C s
40 -1.079320 2 C px 109 -1.068643 6 H s
26 1.048006 1 C dxz 72 -0.886307 3 C s
Vector 104 Occ=0.000000D+00 E= 3.159253D+00
MO Center= 5.7D-01, -3.7D-01, 9.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.117868 1 C s 40 1.373120 2 C px
119 -1.256927 7 H s 70 -1.084556 3 C py
80 1.038779 3 C dyz 35 0.976613 2 C s
14 -0.967527 1 C s 53 0.948525 2 C dxx
85 -0.890065 3 C dyy 39 -0.863780 2 C s
Vector 105 Occ=0.000000D+00 E= 3.171207D+00
MO Center= 4.5D-01, -3.0D-01, 4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.233906 2 C s 64 1.990143 3 C s
82 1.789298 3 C dxx 68 -1.755037 3 C s
139 -1.741155 9 H s 72 -1.586567 3 C s
39 -1.396076 2 C s 54 1.349419 2 C dxy
10 1.231184 1 C s 109 -1.065773 6 H s
Vector 106 Occ=0.000000D+00 E= 3.202295D+00
MO Center= 1.2D-03, 8.5D-02, 3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.636151 1 C s 40 2.656762 2 C px
119 -2.370341 7 H s 41 1.809944 2 C py
68 1.621530 3 C s 69 -1.569334 3 C px
89 -1.556151 4 H s 70 -1.232480 3 C py
85 -1.155299 3 C dyy 109 -1.117226 6 H s
Vector 107 Occ=0.000000D+00 E= 3.235634D+00
MO Center= -5.5D-01, 8.3D-02, -1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.392660 3 C s 43 -1.926612 2 C s
109 1.853128 6 H s 14 1.760893 1 C s
25 -1.568075 1 C dxy 41 1.172744 2 C py
72 1.116851 3 C s 39 -1.086457 2 C s
45 1.066048 2 C py 28 -1.001997 1 C dyz
Vector 108 Occ=0.000000D+00 E= 3.247967D+00
MO Center= 1.1D-01, -5.9D-02, 6.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.903322 3 C s 40 1.703359 2 C px
41 1.705331 2 C py 69 -1.621605 3 C px
10 1.607322 1 C s 43 -1.514268 2 C s
83 -1.436736 3 C dxy 119 -1.212659 7 H s
72 0.992958 3 C s 26 -0.947422 1 C dxz
Vector 109 Occ=0.000000D+00 E= 3.389205D+00
MO Center= 4.6D-01, -4.1D-02, 5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.918899 1 C s 40 4.319662 2 C px
72 3.498050 3 C s 39 -3.100134 2 C s
11 2.238998 1 C px 45 2.029609 2 C py
85 -1.828296 3 C dyy 43 -1.764589 2 C s
120 -1.698975 7 H s 68 -1.663077 3 C s
Vector 110 Occ=0.000000D+00 E= 3.409522D+00
MO Center= -1.5D-01, 1.2D-01, -3.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.764966 1 C s 72 3.288664 3 C s
43 -2.676503 2 C s 40 2.213961 2 C px
68 -1.652918 3 C s 11 1.616044 1 C px
6 -1.194914 1 C s 27 -1.185139 1 C dyy
45 1.070776 2 C py 26 1.008038 1 C dxz
Vector 111 Occ=0.000000D+00 E= 3.436248D+00
MO Center= 5.4D-03, 1.1D-01, 2.6D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.357288 3 C s 68 4.160566 3 C s
43 2.981125 2 C s 89 -2.413162 4 H s
44 2.373976 2 C px 10 -2.260397 1 C s
41 2.150988 2 C py 6 2.089082 1 C s
39 -1.833013 2 C s 11 -1.786917 1 C px
Vector 112 Occ=0.000000D+00 E= 3.481986D+00
MO Center= 1.0D-01, -2.3D-01, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.018057 9 H s 64 -1.920179 3 C s
65 -1.845681 3 C px 82 -1.709661 3 C dxx
145 -1.653560 9 H px 25 1.482524 1 C dxy
39 1.129503 2 C s 41 -1.104334 2 C py
14 -0.923813 1 C s 85 -0.913391 3 C dyy
Vector 113 Occ=0.000000D+00 E= 3.525649D+00
MO Center= -3.0D-01, 1.6D-01, -6.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.986269 6 H s 129 -1.968569 8 H s
89 1.868930 4 H s 13 1.844839 1 C pz
64 1.679003 3 C s 55 1.407614 2 C dxz
27 -1.397743 1 C dyy 6 -1.344348 1 C s
85 1.327833 3 C dyy 43 1.179637 2 C s
Vector 114 Occ=0.000000D+00 E= 3.546543D+00
MO Center= -3.2D-01, 1.1D-01, 1.0D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.559908 6 H s 64 2.262267 3 C s
129 -2.227561 8 H s 8 1.757449 1 C py
68 -1.756901 3 C s 139 -1.515338 9 H s
12 1.501699 1 C py 85 1.480860 3 C dyy
26 -1.355067 1 C dxz 39 1.263466 2 C s
Vector 115 Occ=0.000000D+00 E= 3.592898D+00
MO Center= -5.7D-01, 1.6D-01, -4.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.267032 5 H s 9 -2.789432 1 C pz
89 -2.425013 4 H s 28 -2.259488 1 C dyz
13 -2.069659 1 C pz 39 1.957530 2 C s
43 -1.963788 2 C s 129 -1.606288 8 H s
66 -1.344894 3 C py 72 1.348378 3 C s
Vector 116 Occ=0.000000D+00 E= 3.610104D+00
MO Center= -2.4D-01, 1.4D-01, -4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.491695 2 C s 89 2.335887 4 H s
119 -2.193730 7 H s 43 -2.120846 2 C s
53 2.125091 2 C dxx 11 -1.900026 1 C px
109 -1.892428 6 H s 8 -1.841482 1 C py
14 1.832886 1 C s 35 1.693328 2 C s
Vector 117 Occ=0.000000D+00 E= 3.665467D+00
MO Center= -7.3D-02, -1.3D-02, 1.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.252656 3 C s 129 -4.260362 8 H s
43 3.858420 2 C s 39 -3.743417 2 C s
85 3.526809 3 C dyy 53 -2.994578 2 C dxx
139 -2.969259 9 H s 14 -2.828377 1 C s
82 2.841586 3 C dxx 35 -2.237244 2 C s
Vector 118 Occ=0.000000D+00 E= 3.679728D+00
MO Center= 4.1D-01, -9.1D-02, 4.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.347397 2 C s 43 -1.933153 2 C s
109 1.752367 6 H s 64 -1.612653 3 C s
72 1.396640 3 C s 41 -1.281386 2 C py
139 1.208861 9 H s 82 -1.176499 3 C dxx
68 -1.159348 3 C s 129 1.159565 8 H s
Vector 119 Occ=0.000000D+00 E= 3.746466D+00
MO Center= -1.7D-01, 1.5D-01, -9.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.601876 2 C dxy 83 -2.574833 3 C dxy
119 -2.344970 7 H s 37 2.187748 2 C py
25 2.000087 1 C dxy 72 -1.843676 3 C s
66 1.694934 3 C py 14 1.461230 1 C s
129 1.422204 8 H s 53 1.205500 2 C dxx
Vector 120 Occ=0.000000D+00 E= 3.783543D+00
MO Center= -2.0D-01, 3.1D-03, -6.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.817604 1 C s 83 -2.497552 3 C dxy
68 2.459558 3 C s 44 2.399821 2 C px
139 2.317050 9 H s 41 2.235836 2 C py
129 1.983350 8 H s 54 1.930672 2 C dxy
72 -1.773991 3 C s 70 1.702962 3 C py
Vector 121 Occ=0.000000D+00 E= 3.818548D+00
MO Center= -5.2D-01, 1.2D-01, 1.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.583324 7 H s 56 -3.064654 2 C dyy
43 -2.146011 2 C s 54 -2.026258 2 C dxy
129 1.983076 8 H s 35 -1.815544 2 C s
39 1.719084 2 C s 6 -1.529669 1 C s
37 -1.422493 2 C py 72 1.425135 3 C s
Vector 122 Occ=0.000000D+00 E= 3.830224D+00
MO Center= -2.7D-02, -1.9D-01, -1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.268184 9 H s 82 -3.752526 3 C dxx
119 -3.218313 7 H s 54 2.537257 2 C dxy
56 2.318132 2 C dyy 65 -2.255207 3 C px
64 -1.595457 3 C s 145 -1.530813 9 H px
68 1.228487 3 C s 37 1.210042 2 C py
Vector 123 Occ=0.000000D+00 E= 3.936321D+00
MO Center= 9.7D-01, -1.9D-01, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.004146 2 C s 72 -0.830310 3 C s
124 -0.689762 7 H pz 144 -0.653561 9 H pz
134 -0.628046 8 H pz 55 -0.618673 2 C dxz
127 0.571762 7 H pz 14 -0.542347 1 C s
137 0.543256 8 H pz 86 0.512213 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.952786D+00
MO Center= -8.8D-01, 3.0D-01, 9.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.306997 3 C s 26 -0.919958 1 C dxz
39 -0.917314 2 C s 99 -0.872552 5 H s
72 0.849539 3 C s 6 0.755748 1 C s
43 -0.722107 2 C s 107 0.686703 5 H pz
102 -0.664679 5 H px 29 0.650524 1 C dzz
Vector 125 Occ=0.000000D+00 E= 3.986125D+00
MO Center= 6.2D-01, -5.4D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.034550 2 C s 14 -1.612853 1 C s
10 -1.070894 1 C s 53 -0.859021 2 C dxx
143 -0.803917 9 H py 56 0.777688 2 C dyy
110 0.657014 6 H s 12 0.647128 1 C py
129 -0.634480 8 H s 146 0.560369 9 H py
Vector 126 Occ=0.000000D+00 E= 3.996604D+00
MO Center= 1.2D+00, -4.2D-01, 2.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.947851 3 C dxz 144 0.898310 9 H pz
78 -0.868042 3 C dxz 14 -0.860824 1 C s
147 -0.793603 9 H pz 43 0.560463 2 C s
57 -0.511994 2 C dyz 68 -0.433135 3 C s
127 0.415753 7 H pz 55 -0.411449 2 C dxz
Vector 127 Occ=0.000000D+00 E= 4.009752D+00
MO Center= 1.9D-02, -2.8D-02, -3.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.235249 3 C s 43 -1.315374 2 C s
45 1.142395 2 C py 68 -1.144763 3 C s
40 0.923725 2 C px 39 0.904619 2 C s
54 -0.863491 2 C dxy 10 0.854954 1 C s
73 -0.667925 3 C px 14 -0.658434 1 C s
Vector 128 Occ=0.000000D+00 E= 4.028408D+00
MO Center= -2.3D-01, 2.6D-01, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.761647 3 C s 43 -3.313913 2 C s
45 1.858911 2 C py 54 -1.648430 2 C dxy
10 1.543011 1 C s 40 1.487545 2 C px
82 1.147298 3 C dxx 73 -1.026889 3 C px
56 -1.008959 2 C dyy 39 0.924568 2 C s
Vector 129 Occ=0.000000D+00 E= 4.054094D+00
MO Center= -5.5D-01, 1.8D-01, -9.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.467244 1 C s 39 -3.020303 2 C s
72 -2.837742 3 C s 68 1.593961 3 C s
129 -1.491514 8 H s 119 1.400149 7 H s
36 -1.320864 2 C px 109 -1.299016 6 H s
27 1.187607 1 C dyy 54 -1.184248 2 C dxy
Vector 130 Occ=0.000000D+00 E= 4.115406D+00
MO Center= -1.3D+00, 2.0D-01, -4.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.935550 1 C pz 114 0.826951 6 H pz
117 -0.805291 6 H pz 43 0.748283 2 C s
28 -0.681814 1 C dyz 72 -0.628270 3 C s
14 -0.616690 1 C s 93 0.564307 4 H py
9 -0.542305 1 C pz 97 -0.529448 4 H pz
Vector 131 Occ=0.000000D+00 E= 4.134682D+00
MO Center= -1.4D+00, 6.1D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.255366 1 C py 72 -1.147091 3 C s
43 0.903498 2 C s 106 -0.901325 5 H py
103 0.896068 5 H py 54 -0.687260 2 C dxy
41 -0.659758 2 C py 25 -0.619333 1 C dxy
8 -0.562884 1 C py 28 0.519695 1 C dyz
Vector 132 Occ=0.000000D+00 E= 4.153673D+00
MO Center= -4.2D-03, -8.2D-02, -6.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.662496 2 C s 119 3.349518 7 H s
10 -3.178255 1 C s 56 -2.881530 2 C dyy
14 2.608995 1 C s 43 -2.518963 2 C s
35 -2.359739 2 C s 54 -1.883104 2 C dxy
82 1.863167 3 C dxx 40 -1.844010 2 C px
Vector 133 Occ=0.000000D+00 E= 4.196476D+00
MO Center= 2.0D-01, -4.6D-01, 5.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.272920 3 C s 39 -3.047815 2 C s
72 -2.503648 3 C s 43 2.285695 2 C s
10 -1.718378 1 C s 70 1.696684 3 C py
64 -1.645556 3 C s 56 1.546600 2 C dyy
35 1.380917 2 C s 40 -1.348440 2 C px
Vector 134 Occ=0.000000D+00 E= 4.252457D+00
MO Center= -1.5D-01, 6.5D-01, -3.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.480067 3 C s 39 -3.761992 2 C s
41 2.359506 2 C py 72 -2.127336 3 C s
53 2.090441 2 C dxx 85 -1.878210 3 C dyy
43 1.575086 2 C s 64 -1.484018 3 C s
129 1.403788 8 H s 70 1.378327 3 C py
Vector 135 Occ=0.000000D+00 E= 4.440655D+00
MO Center= 1.1D-02, 4.3D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.258857 2 C s 14 3.229183 1 C s
139 2.763290 9 H s 43 -2.398920 2 C s
68 -2.343621 3 C s 119 -2.129387 7 H s
82 -2.092877 3 C dxx 129 1.775716 8 H s
54 1.365985 2 C dxy 64 -1.283145 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642611D+00
MO Center= 7.3D-01, -3.5D-01, 9.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.287369 1 C s 43 -3.812657 2 C s
129 -2.425321 8 H s 53 -1.993219 2 C dxx
68 1.988145 3 C s 85 1.991525 3 C dyy
44 1.903247 2 C px 35 -1.885844 2 C s
139 -1.810521 9 H s 6 1.668604 1 C s
Vector 137 Occ=0.000000D+00 E= 4.910855D+00
MO Center= 5.5D-02, 3.6D-01, 1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.146665 1 C s 53 -2.145813 2 C dxx
10 -1.878622 1 C s 139 -1.860109 9 H s
24 1.698223 1 C dxx 7 1.667686 1 C px
36 1.506748 2 C px 64 1.385282 3 C s
82 1.388351 3 C dxx 29 1.307303 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.055840D+00
MO Center= -1.3D+00, 6.1D-01, -1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.749744 2 C s 72 -1.591323 3 C s
9 -1.331719 1 C pz 22 -1.124129 1 C dyz
20 0.925221 1 C dxz 89 -0.887449 4 H s
99 0.831274 5 H s 104 -0.723492 5 H pz
45 -0.681965 2 C py 94 -0.644603 4 H pz
Vector 139 Occ=0.000000D+00 E= 5.064254D+00
MO Center= 1.6D-01, -6.2D-01, 7.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.850905 2 C px 14 1.706707 1 C s
73 -1.161733 3 C px 66 1.117113 3 C py
130 -1.067930 8 H s 74 -1.048135 3 C py
140 0.912172 9 H s 77 -0.777427 3 C dxy
131 -0.770463 8 H s 36 -0.745648 2 C px
Vector 140 Occ=0.000000D+00 E= 5.181072D+00
MO Center= -7.8D-03, -1.1D-01, -4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.095573 2 C dxy 43 2.996361 2 C s
37 -2.456478 2 C py 119 2.434777 7 H s
66 -2.313340 3 C py 72 -2.303883 3 C s
139 -1.750763 9 H s 83 1.639625 3 C dxy
39 -1.458933 2 C s 129 -1.372785 8 H s
Vector 141 Occ=0.000000D+00 E= 5.206839D+00
MO Center= 9.6D-02, -2.1D-02, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.342212 2 C dyy 35 1.678797 2 C s
82 -1.646355 3 C dxx 119 -1.575582 7 H s
64 -1.346936 3 C s 65 1.257193 3 C px
54 1.232853 2 C dxy 45 1.168203 2 C py
8 1.100661 1 C py 83 1.102142 3 C dxy
Vector 142 Occ=0.000000D+00 E= 8.653975D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.370221 3 C s 43 5.030780 2 C s
39 -4.705204 2 C s 35 -4.447467 2 C s
68 -3.476742 3 C s 14 -2.755687 1 C s
76 2.291529 3 C dxx 79 2.262460 3 C dyy
81 2.267919 3 C dzz 47 2.223802 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811595D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.089974 1 C s 6 6.652334 1 C s
21 -3.163322 1 C dyy 23 -3.172763 1 C dzz
18 -3.129231 1 C dxx 27 -2.504475 1 C dyy
29 -2.407232 1 C dzz 24 -2.393588 1 C dxx
43 -2.222014 2 C s 2 -1.795029 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948877D+00
MO Center= 6.2D-01, -1.6D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.764626 2 C s 68 -5.906820 3 C s
35 4.398531 2 C s 64 -4.270265 3 C s
43 -3.624130 2 C s 72 3.633517 3 C s
50 -2.313961 2 C dyy 52 -2.303841 2 C dzz
47 -2.269811 2 C dxx 10 -2.232195 1 C s
Vector 145 Occ=0.000000D+00 E= 3.464872D+01
MO Center= 6.8D-01, -2.6D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.839388 2 C s 64 -5.061001 3 C s
39 -4.988403 2 C s 68 -4.733625 3 C s
35 -3.434315 2 C s 60 3.318620 3 C s
14 -3.287344 1 C s 31 2.832072 2 C s
53 2.013000 2 C dxx 56 1.998160 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531744D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.614293 1 C s 6 5.718063 1 C s
2 -4.404086 1 C s 39 -3.321454 2 C s
27 -2.780416 1 C dyy 23 -2.704328 1 C dzz
21 -2.684174 1 C dyy 18 -2.644340 1 C dxx
24 -2.620028 1 C dxx 29 -2.593006 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561069D+01
MO Center= 6.1D-01, -1.3D-01, 6.9D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.923681 2 C s 68 -6.757477 3 C s
43 -5.316633 2 C s 72 4.774599 3 C s
35 4.177534 2 C s 64 -3.696871 3 C s
31 -3.368879 2 C s 60 3.031924 3 C s
53 -2.478476 2 C dxx 58 -2.276270 2 C dzz
center of mass
--------------
x = 0.05167842 y = -0.00368516 z = 0.00438865
moments of inertia (a.u.)
------------------
69.545038591915 59.737261625879 -19.293953664352
59.737261625879 165.149345492503 9.814286708918
-19.293953664352 9.814286708918 218.411178182409
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.139828 -0.069914 -0.069914 -0.000000
1 0 1 0 0.090648 0.045324 0.045324 0.000000
1 0 0 1 -0.006326 -0.003163 -0.003163 -0.000000
2 2 0 0 -14.583191 -58.015221 -58.015221 101.447251
2 1 1 0 0.028564 17.854996 17.854996 -35.681428
2 1 0 1 0.191379 -5.944929 -5.944929 12.081238
2 0 2 0 -14.241208 -28.898114 -28.898114 43.555020
2 0 1 1 -0.142617 3.006488 3.006488 -6.155594
2 0 0 2 -16.384318 -11.753648 -11.753648 7.122978
Task times cpu: 17.8s wall: 17.9s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17382254 0.38081888 -0.14463438
2 C 6.0000 0.31658246 0.35085788 0.00456763
3 C 6.0000 1.05042846 -0.74528513 0.15616863
4 H 1.0000 -1.48381254 1.13893088 -0.86743738
5 H 1.0000 -1.65395454 0.63765288 0.80318463
6 H 1.0000 -1.56267854 -0.58334513 -0.47123038
7 H 1.0000 0.81605946 1.31503588 -0.00624937
8 H 1.0000 0.60064546 -1.73066913 0.17546963
9 H 1.0000 2.12461046 -0.69595513 0.26965163
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8615682405
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22838
12 Bend 2 1 5 110.81269
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62063
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -141.58222
24 Torsion 3 2 1 5 99.99782
25 Torsion 3 2 1 6 -20.51677
26 Torsion 4 1 2 7 38.97582
27 Torsion 5 1 2 7 -79.44415
28 Torsion 6 1 2 7 160.04126
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17382254 0.38081888 -0.14463438
C 0.31658246 0.35085788 0.00456763
C 1.05042846 -0.74528513 0.15616863
H -1.48381254 1.13893088 -0.86743738
H -1.65395454 0.63765288 0.80318463
H -1.56267854 -0.58334513 -0.47123038
H 0.81605946 1.31503588 -0.00624937
H 0.60064546 -1.73066913 0.17546963
H 2.12461046 -0.69595513 0.26965163
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 68.0
Time prior to 1st pass: 68.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9507459873 -1.89D+02 3.97D-04 8.13D-03 72.3
d= 0,ls=0.0,diis 2 -117.9522530147 -1.51D-03 5.62D-05 5.41D-05 76.5
d= 0,ls=0.0,diis 3 -117.9522684672 -1.55D-05 1.12D-05 2.17D-06 80.7
d= 0,ls=0.0,diis 4 -117.9522683517 1.15D-07 5.98D-06 3.26D-06 84.9
Total DFT energy = -117.952268351741
One electron energy = -297.138125495062
Coulomb energy = 126.833082908602
Exchange-Corr. energy = -18.508794005772
Nuclear repulsion energy = 70.861568240490
Numeric. integr. density = 24.000006180592
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017904D+01
MO Center= 3.2D-01, 3.5D-01, 4.7D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564834 2 C s 31 0.452882 2 C s
39 0.068582 2 C s 43 -0.053185 2 C s
72 0.030886 3 C s 35 0.029950 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016938D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452972 1 C s
10 0.058356 1 C s 6 0.035575 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016290D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564852 3 C s 60 0.452960 3 C s
68 0.058038 3 C s 64 0.036797 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910016D-01
MO Center= 8.0D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343967 2 C s 64 0.256369 3 C s
6 0.253249 1 C s 39 0.138459 2 C s
31 -0.128664 2 C s 68 0.098319 3 C s
60 -0.096646 3 C s 2 -0.093494 1 C s
30 -0.086647 2 C s 10 0.080706 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897731D-01
MO Center= -2.6D-01, 1.1D-02, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341544 1 C s 64 -0.307294 3 C s
10 0.149390 1 C s 2 -0.126093 1 C s
68 -0.117499 3 C s 36 -0.111866 2 C px
60 0.110484 3 C s 89 0.085249 4 H s
1 -0.084128 1 C s 99 0.080808 5 H s
Vector 6 Occ=2.000000D+00 E=-5.576863D-01
MO Center= 3.8D-01, -7.9D-02, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301035 2 C s 64 -0.232801 3 C s
119 0.139876 7 H s 39 0.133172 2 C s
6 -0.129908 1 C s 129 -0.116542 8 H s
66 0.115045 3 C py 118 0.114496 7 H s
68 -0.110434 3 C s 31 -0.101708 2 C s
Vector 7 Occ=2.000000D+00 E=-4.714876D-01
MO Center= 4.6D-01, -5.1D-02, 2.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204302 3 C px 139 0.172185 9 H s
37 0.159585 2 C py 61 0.150897 3 C px
8 0.126207 1 C py 138 0.125045 9 H s
119 0.122042 7 H s 33 0.117960 2 C py
89 0.100309 4 H s 69 0.097697 3 C px
Vector 8 Occ=2.000000D+00 E=-4.270879D-01
MO Center= 2.0D-02, -3.7D-01, 2.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225074 3 C py 129 -0.182403 8 H s
36 0.173843 2 C px 62 0.165444 3 C py
7 -0.159994 1 C px 109 0.126154 6 H s
128 -0.125366 8 H s 32 0.121988 2 C px
37 -0.120380 2 C py 70 0.116278 3 C py
Vector 9 Occ=2.000000D+00 E=-4.173065D-01
MO Center= -1.2D+00, 4.7D-01, 2.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276257 1 C pz 99 0.220326 5 H s
5 0.197007 1 C pz 13 0.166868 1 C pz
98 0.155406 5 H s 89 -0.142639 4 H s
38 0.106318 2 C pz 88 -0.099651 4 H s
100 0.096113 5 H s 109 -0.088258 6 H s
Vector 10 Occ=2.000000D+00 E=-3.769222D-01
MO Center= -5.2D-01, 1.8D-01, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.224615 1 C py 89 0.176962 4 H s
109 -0.163840 6 H s 4 0.161546 1 C py
65 -0.154517 3 C px 12 0.149325 1 C py
37 -0.130192 2 C py 88 0.127157 4 H s
139 -0.119040 9 H s 61 -0.112825 3 C px
Vector 11 Occ=2.000000D+00 E=-3.495398D-01
MO Center= 3.4D-01, -4.5D-02, 2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.178673 7 H s 7 0.177327 1 C px
36 -0.168709 2 C px 129 -0.145123 8 H s
139 0.136857 9 H s 118 -0.131343 7 H s
37 -0.129362 2 C py 3 0.122634 1 C px
65 0.120484 3 C px 32 -0.115854 2 C px
Vector 12 Occ=2.000000D+00 E=-2.626133D-01
MO Center= 5.2D-01, -1.8D-01, 8.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274585 3 C pz 38 0.252675 2 C pz
71 0.235859 3 C pz 42 0.211377 2 C pz
63 0.183125 3 C pz 34 0.167308 2 C pz
99 -0.107043 5 H s 100 -0.093698 5 H s
9 -0.080245 1 C pz 89 0.070460 4 H s
Vector 13 Occ=0.000000D+00 E=-4.639556D-03
MO Center= -6.1D-01, 5.1D-01, -7.1D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.963554 1 C s 43 -3.620625 2 C s
72 2.428448 3 C s 44 1.778076 2 C px
121 -1.574266 7 H s 45 1.206252 2 C py
101 -1.054868 5 H s 131 -1.059429 8 H s
91 -1.030952 4 H s 111 -0.907698 6 H s
Vector 14 Occ=0.000000D+00 E=-1.379507D-03
MO Center= 5.0D-01, -3.4D-01, 5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.265565 3 C s 43 -1.101115 2 C s
46 -0.804070 2 C pz 75 0.717453 3 C pz
111 -0.651757 6 H s 101 0.629739 5 H s
14 0.549741 1 C s 45 0.525831 2 C py
42 -0.409885 2 C pz 71 0.352973 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.548166D-02
MO Center= 5.0D-01, 3.6D-01, -1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.104583 1 C s 121 2.346564 7 H s
72 -1.986071 3 C s 141 1.763183 9 H s
43 -1.576034 2 C s 111 -1.517709 6 H s
45 -1.041957 2 C py 101 -0.817922 5 H s
91 -0.601696 4 H s 131 -0.575845 8 H s
Vector 16 Occ=0.000000D+00 E= 1.736080D-02
MO Center= 5.0D-01, -9.5D-01, -8.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.033822 3 C s 43 -3.455121 2 C s
131 -2.500950 8 H s 91 1.364259 4 H s
141 -1.239181 9 H s 121 1.100895 7 H s
101 0.524148 5 H s 15 0.498370 1 C px
74 -0.375274 3 C py 16 -0.329049 1 C py
Vector 17 Occ=0.000000D+00 E= 3.540373D-02
MO Center= -1.4D+00, 1.1D+00, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.349413 2 C s 72 -5.033828 3 C s
101 -4.005537 5 H s 91 2.888283 4 H s
45 -1.806500 2 C py 17 1.728002 1 C pz
73 1.408262 3 C px 111 1.319581 6 H s
14 -1.004146 1 C s 141 -0.684946 9 H s
Vector 18 Occ=0.000000D+00 E= 4.524496D-02
MO Center= 8.0D-01, -1.5D-01, 4.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.815497 9 H s 121 -5.105736 7 H s
131 -4.632882 8 H s 43 3.845953 2 C s
73 -3.635396 3 C px 44 3.118282 2 C px
74 -2.679834 3 C py 45 2.452243 2 C py
91 1.619879 4 H s 72 -1.250716 3 C s
Vector 19 Occ=0.000000D+00 E= 5.550784D-02
MO Center= -8.7D-01, -8.8D-01, -5.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.002867 6 H s 131 -3.778586 8 H s
91 -2.983408 4 H s 141 1.916373 9 H s
16 1.751617 1 C py 44 1.497951 2 C px
73 -1.333958 3 C px 74 -1.182358 3 C py
72 -1.010944 3 C s 121 0.941088 7 H s
Vector 20 Occ=0.000000D+00 E= 7.949849D-02
MO Center= -4.9D-01, 6.0D-02, -7.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.675510 2 C s 14 -6.885340 1 C s
72 -5.858915 3 C s 121 3.570542 7 H s
15 -3.457344 1 C px 44 -2.811978 2 C px
101 -2.631858 5 H s 45 -2.602124 2 C py
131 1.984449 8 H s 73 1.685248 3 C px
Vector 21 Occ=0.000000D+00 E= 8.816258D-02
MO Center= 4.4D-01, -4.0D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.522463 2 C s 72 -10.930148 3 C s
14 -7.845117 1 C s 45 -5.082330 2 C py
121 3.915043 7 H s 73 3.479682 3 C px
15 -2.399059 1 C px 91 -2.401083 4 H s
44 -2.304031 2 C px 16 1.925828 1 C py
Vector 22 Occ=0.000000D+00 E= 8.986971D-02
MO Center= -3.7D-01, -2.0D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.687234 2 C s 72 -11.834213 3 C s
45 -5.359218 2 C py 14 -5.115646 1 C s
16 2.923667 1 C py 121 2.806970 7 H s
73 2.692037 3 C px 111 2.698131 6 H s
74 -2.604439 3 C py 17 -2.486330 1 C pz
Vector 23 Occ=0.000000D+00 E= 1.007783D-01
MO Center= -4.3D-01, 1.1D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.485388 2 C s 14 -15.470476 1 C s
72 -8.903127 3 C s 44 -4.791807 2 C px
73 4.808959 3 C px 15 -4.507945 1 C px
45 -4.498798 2 C py 141 -4.189266 9 H s
121 4.125056 7 H s 131 3.559222 8 H s
Vector 24 Occ=0.000000D+00 E= 1.135950D-01
MO Center= 3.9D-01, 1.0D-02, 5.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.078336 2 C s 14 -11.107264 1 C s
44 -6.261547 2 C px 73 3.690024 3 C px
15 -2.272770 1 C px 141 -2.024793 9 H s
16 -1.886330 1 C py 46 -1.715756 2 C pz
68 1.499370 3 C s 121 1.469409 7 H s
Vector 25 Occ=0.000000D+00 E= 1.223714D-01
MO Center= -8.5D-01, 5.2D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.506636 1 C s 72 3.553960 3 C s
111 -3.276514 6 H s 44 3.257879 2 C px
91 -3.038141 4 H s 43 -2.553454 2 C s
101 -2.339672 5 H s 141 -2.328631 9 H s
45 1.943928 2 C py 121 -1.711405 7 H s
Vector 26 Occ=0.000000D+00 E= 1.379524D-01
MO Center= 3.5D-01, 4.9D-01, 7.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 6.293665 7 H s 44 -4.317765 2 C px
72 3.782021 3 C s 43 -2.937448 2 C s
15 -2.871028 1 C px 45 -2.714405 2 C py
111 -2.495644 6 H s 101 -2.031742 5 H s
141 1.849320 9 H s 73 -1.725740 3 C px
Vector 27 Occ=0.000000D+00 E= 1.382205D-01
MO Center= 2.2D-01, -4.3D-01, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.260226 1 C s 72 -15.421837 3 C s
44 12.370058 2 C px 74 -7.676282 3 C py
15 6.803478 1 C px 43 -5.361608 2 C s
131 -4.865990 8 H s 16 -3.030249 1 C py
46 2.679899 2 C pz 101 2.470806 5 H s
Vector 28 Occ=0.000000D+00 E= 1.432565D-01
MO Center= 3.7D-01, -4.7D-01, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.953243 3 C s 14 -6.100737 1 C s
91 4.178032 4 H s 141 -3.320781 9 H s
131 -3.018874 8 H s 101 -2.918797 5 H s
17 2.581874 1 C pz 111 2.207273 6 H s
44 -2.151401 2 C px 68 -2.160803 3 C s
Vector 29 Occ=0.000000D+00 E= 1.468397D-01
MO Center= 3.5D-01, -1.0D+00, 5.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.220873 1 C s 44 8.340692 2 C px
131 -7.057934 8 H s 74 -5.183188 3 C py
111 4.472502 6 H s 43 -4.260507 2 C s
15 3.751572 1 C px 16 3.232997 1 C py
91 -2.699936 4 H s 101 2.357861 5 H s
Vector 30 Occ=0.000000D+00 E= 1.597487D-01
MO Center= 5.9D-01, 1.5D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.496876 3 C s 45 12.255129 2 C py
14 -11.912243 1 C s 73 -10.505192 3 C px
141 9.092145 9 H s 121 -9.043296 7 H s
131 -6.055519 8 H s 15 -3.898983 1 C px
16 -3.059019 1 C py 101 2.840307 5 H s
Vector 31 Occ=0.000000D+00 E= 1.651959D-01
MO Center= -5.6D-03, 1.0D-01, 3.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 48.988316 3 C s 43 -38.774155 2 C s
44 -15.010771 2 C px 45 13.480281 2 C py
74 13.122709 3 C py 14 -10.560080 1 C s
111 -7.636817 6 H s 131 5.596488 8 H s
101 5.211864 5 H s 16 -5.105660 1 C py
Vector 32 Occ=0.000000D+00 E= 1.830714D-01
MO Center= -9.1D-01, 3.5D-01, -7.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.018563 6 H s 131 -3.913028 8 H s
91 -3.635035 4 H s 45 -3.550994 2 C py
121 3.371188 7 H s 72 -2.525000 3 C s
16 2.435859 1 C py 74 -2.378781 3 C py
90 2.373978 4 H s 141 2.039810 9 H s
Vector 33 Occ=0.000000D+00 E= 2.053575D-01
MO Center= -1.8D-01, 1.8D-01, 7.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.040580 3 C s 14 -17.754334 1 C s
44 -10.136467 2 C px 43 -6.600552 2 C s
15 -5.329441 1 C px 73 -5.279847 3 C px
45 5.215753 2 C py 74 4.830948 3 C py
141 3.370353 9 H s 100 2.606065 5 H s
Vector 34 Occ=0.000000D+00 E= 2.091595D-01
MO Center= 7.2D-02, -1.1D-01, -1.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.395836 1 C s 43 -18.375906 2 C s
44 12.195063 2 C px 15 6.931365 1 C px
74 -4.890201 3 C py 72 -3.898823 3 C s
131 -3.888009 8 H s 130 -3.712470 8 H s
68 3.053030 3 C s 45 -2.734917 2 C py
Vector 35 Occ=0.000000D+00 E= 2.200744D-01
MO Center= 3.6D-01, -6.4D-02, 9.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.367875 2 C s 72 -52.664593 3 C s
14 -26.454014 1 C s 45 -18.083257 2 C py
74 -8.411176 3 C py 73 6.930098 3 C px
15 -6.525121 1 C px 121 6.258160 7 H s
16 4.242208 1 C py 39 -4.180499 2 C s
Vector 36 Occ=0.000000D+00 E= 2.594711D-01
MO Center= -2.4D-01, 2.8D-01, 4.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.174058 1 C s 44 15.525334 2 C px
72 -11.489181 3 C s 43 -7.545914 2 C s
15 6.990020 1 C px 74 -6.769271 3 C py
121 -6.345370 7 H s 73 -5.639892 3 C px
131 -5.448618 8 H s 141 5.277805 9 H s
Vector 37 Occ=0.000000D+00 E= 2.855705D-01
MO Center= -1.2D+00, 2.9D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.835794 1 C s 72 -14.350878 3 C s
10 8.191761 1 C s 45 -7.672366 2 C py
73 7.191482 3 C px 39 -5.748536 2 C s
100 -5.393414 5 H s 90 -4.725717 4 H s
121 4.632494 7 H s 110 -4.484335 6 H s
Vector 38 Occ=0.000000D+00 E= 3.479878D-01
MO Center= 3.1D-01, -1.7D-01, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.836644 1 C s 43 -17.180817 2 C s
44 13.186305 2 C px 73 -12.552881 3 C px
45 11.244745 2 C py 72 11.146597 3 C s
121 -7.965461 7 H s 131 -7.314582 8 H s
141 7.137343 9 H s 74 -6.007113 3 C py
Vector 39 Occ=0.000000D+00 E= 3.703489D-01
MO Center= 3.5D-01, -3.9D-01, -1.2D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.821170 3 C s 68 8.980583 3 C s
39 -7.724091 2 C s 14 6.857584 1 C s
44 5.909711 2 C px 43 4.737570 2 C s
74 -4.752969 3 C py 41 4.151322 2 C py
70 3.933115 3 C py 45 -2.964880 2 C py
Vector 40 Occ=0.000000D+00 E= 4.068284D-01
MO Center= 1.7D-01, -3.9D-03, 3.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.132201 2 C s 72 -7.300642 3 C s
68 -6.301558 3 C s 14 -5.205692 1 C s
45 -4.989242 2 C py 121 2.724778 7 H s
44 -2.298203 2 C px 64 2.304326 3 C s
15 -2.114536 1 C px 10 1.817855 1 C s
Vector 41 Occ=0.000000D+00 E= 4.299796D-01
MO Center= -4.9D-01, 1.5D-01, -2.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.856477 2 C s 14 -7.635861 1 C s
39 -5.462131 2 C s 73 -3.958480 3 C px
141 3.259104 9 H s 10 -3.130355 1 C s
121 -2.537559 7 H s 35 2.402183 2 C s
45 2.389567 2 C py 100 2.362822 5 H s
Vector 42 Occ=0.000000D+00 E= 4.411687D-01
MO Center= -1.1D-01, 1.4D-01, 4.8D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.821844 2 C s 72 -12.863183 3 C s
14 -9.400764 1 C s 10 -6.159249 1 C s
45 -4.795358 2 C py 74 -3.977381 3 C py
90 3.097038 4 H s 131 -2.520642 8 H s
120 2.432110 7 H s 121 2.418669 7 H s
Vector 43 Occ=0.000000D+00 E= 4.648106D-01
MO Center= 7.1D-02, -4.8D-02, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.935613 2 C s 72 -7.607726 3 C s
39 -4.459124 2 C s 44 4.030225 2 C px
74 -3.852550 3 C py 45 -3.327756 2 C py
68 -3.336029 3 C s 131 -2.930850 8 H s
111 2.851910 6 H s 17 2.479980 1 C pz
Vector 44 Occ=0.000000D+00 E= 4.715392D-01
MO Center= -9.2D-01, 5.2D-01, -7.5D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.969502 3 C s 45 4.885371 2 C py
16 -4.128481 1 C py 39 -3.456593 2 C s
111 -3.145054 6 H s 68 2.762076 3 C s
10 2.428438 1 C s 121 -2.387762 7 H s
91 1.861350 4 H s 120 -1.819883 7 H s
Vector 45 Occ=0.000000D+00 E= 5.083228D-01
MO Center= 1.7D-01, -2.1D-01, -7.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.770960 2 C s 72 -19.194643 3 C s
10 -10.915165 1 C s 45 -5.472471 2 C py
14 -5.387942 1 C s 39 4.049310 2 C s
6 3.326444 1 C s 73 2.562169 3 C px
130 2.298751 8 H s 140 1.909563 9 H s
Vector 46 Occ=0.000000D+00 E= 5.176198D-01
MO Center= -2.7D-01, -1.9D-02, 2.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.443627 1 C s 72 -4.736114 3 C s
39 -3.903244 2 C s 14 2.843968 1 C s
45 -2.617133 2 C py 6 -2.575723 1 C s
68 2.504549 3 C s 100 -2.404545 5 H s
120 1.799390 7 H s 13 1.765313 1 C pz
Vector 47 Occ=0.000000D+00 E= 5.256969D-01
MO Center= 5.5D-01, 5.7D-02, 2.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.584669 2 C py 68 2.170704 3 C s
10 -1.810277 1 C s 14 -1.784982 1 C s
72 1.737840 3 C s 120 -1.710118 7 H s
121 -1.346153 7 H s 90 1.227576 4 H s
13 0.979294 1 C pz 64 -0.971109 3 C s
Vector 48 Occ=0.000000D+00 E= 5.384110D-01
MO Center= 3.8D-01, -6.0D-01, 1.1D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.679812 3 C s 68 -10.973363 3 C s
39 8.276726 2 C s 43 -7.891480 2 C s
10 -5.505844 1 C s 64 3.633269 3 C s
44 -3.319874 2 C px 35 -2.916935 2 C s
14 -2.761823 1 C s 121 2.562401 7 H s
Vector 49 Occ=0.000000D+00 E= 5.506566D-01
MO Center= -6.2D-02, 1.5D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.545337 2 C s 72 -9.561703 3 C s
10 8.879940 1 C s 68 -5.470091 3 C s
140 3.330565 9 H s 6 -2.922409 1 C s
39 -2.547162 2 C s 74 -2.550677 3 C py
14 -2.495180 1 C s 100 -2.389610 5 H s
Vector 50 Occ=0.000000D+00 E= 5.600033D-01
MO Center= -7.0D-02, 4.4D-01, 3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.849013 2 C s 14 8.494645 1 C s
39 6.292396 2 C s 10 4.110298 1 C s
44 3.959969 2 C px 120 -2.580254 7 H s
15 2.527733 1 C px 100 -2.485730 5 H s
101 2.184596 5 H s 73 -1.968812 3 C px
Vector 51 Occ=0.000000D+00 E= 5.656086D-01
MO Center= -2.4D-01, 1.4D-01, -4.7D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.932322 1 C s 72 -6.333258 3 C s
44 5.919472 2 C px 68 5.947986 3 C s
90 -2.964338 4 H s 91 2.715308 4 H s
15 2.597008 1 C px 74 -2.336032 3 C py
121 -2.068109 7 H s 13 -2.035180 1 C pz
Vector 52 Occ=0.000000D+00 E= 5.817853D-01
MO Center= -6.7D-01, -5.1D-01, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.276131 2 C s 72 -12.206049 3 C s
10 -8.964136 1 C s 68 4.491728 3 C s
110 4.214097 6 H s 45 -3.941132 2 C py
14 -3.569614 1 C s 39 -2.947946 2 C s
131 2.564443 8 H s 6 2.434199 1 C s
Vector 53 Occ=0.000000D+00 E= 5.995572D-01
MO Center= -1.1D-01, 1.1D-01, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.249914 2 C s 72 -8.926432 3 C s
39 -8.779699 2 C s 14 -5.388945 1 C s
10 4.318796 1 C s 68 2.675333 3 C s
44 -2.593370 2 C px 45 -2.547642 2 C py
15 -2.530622 1 C px 11 2.266065 1 C px
Vector 54 Occ=0.000000D+00 E= 6.039176D-01
MO Center= 4.1D-02, 1.2D-01, -3.7D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.867829 2 C s 72 -14.019542 3 C s
39 -12.409929 2 C s 10 7.333458 1 C s
45 -5.165795 2 C py 14 -4.271062 1 C s
44 -3.174475 2 C px 15 -3.143481 1 C px
35 3.047784 2 C s 68 2.992753 3 C s
Vector 55 Occ=0.000000D+00 E= 6.456073D-01
MO Center= 3.6D-01, -3.2D-02, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.626118 1 C s 39 -3.962591 2 C s
43 3.654321 2 C s 72 -3.524638 3 C s
100 -2.431333 5 H s 14 1.878312 1 C s
13 1.867651 1 C pz 6 -1.560052 1 C s
35 1.221157 2 C s 40 1.170747 2 C px
Vector 56 Occ=0.000000D+00 E= 6.759327D-01
MO Center= 4.2D-01, -6.1D-02, -7.8D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.637452 2 C s 14 5.578494 1 C s
39 3.786569 2 C s 10 -3.505148 1 C s
44 2.360911 2 C px 72 2.194637 3 C s
73 -1.612744 3 C px 45 1.420152 2 C py
130 -1.247616 8 H s 6 1.168875 1 C s
Vector 57 Occ=0.000000D+00 E= 6.884811D-01
MO Center= 9.0D-01, -2.7D-01, 7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.321785 1 C s 43 -13.214701 2 C s
44 10.430573 2 C px 73 -9.320828 3 C px
45 8.457637 2 C py 72 7.754430 3 C s
120 -6.283500 7 H s 130 -5.874184 8 H s
121 -5.792145 7 H s 10 5.104849 1 C s
Vector 58 Occ=0.000000D+00 E= 7.030937D-01
MO Center= -8.6D-01, 2.2D-01, -4.5D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.722432 1 C s 43 -11.294540 2 C s
10 -9.074694 1 C s 44 6.067504 2 C px
72 -5.455886 3 C s 15 4.781943 1 C px
39 4.696381 2 C s 40 -4.165920 2 C px
11 -3.855375 1 C px 100 -2.943554 5 H s
Vector 59 Occ=0.000000D+00 E= 7.232172D-01
MO Center= 7.4D-01, -2.0D-01, 5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.326676 3 C s 43 -20.843503 2 C s
68 -15.526857 3 C s 39 15.275605 2 C s
45 6.709201 2 C py 41 -6.640823 2 C py
74 6.508722 3 C py 70 -6.432457 3 C py
44 -5.856648 2 C px 40 5.155320 2 C px
Vector 60 Occ=0.000000D+00 E= 7.851754D-01
MO Center= 2.0D-01, -1.3D-01, -5.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.596431 2 C s 69 3.451639 3 C px
40 -3.313872 2 C px 41 -3.198516 2 C py
68 -2.992985 3 C s 73 -2.820737 3 C px
72 2.780534 3 C s 10 -2.686317 1 C s
45 2.589477 2 C py 121 -2.331338 7 H s
Vector 61 Occ=0.000000D+00 E= 7.960212D-01
MO Center= -3.0D-01, 3.9D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.780218 1 C s 43 -4.351956 2 C s
41 3.353815 2 C py 68 3.085261 3 C s
72 -2.961405 3 C s 10 -2.744828 1 C s
45 -2.200342 2 C py 12 -2.039449 1 C py
39 2.034038 2 C s 44 1.887448 2 C px
Vector 62 Occ=0.000000D+00 E= 8.698360D-01
MO Center= -1.0D+00, 1.9D-01, -9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.867702 3 C px 40 1.856290 2 C px
14 1.383472 1 C s 41 1.346373 2 C py
72 -1.204699 3 C s 70 -0.967384 3 C py
120 -0.885192 7 H s 129 -0.817839 8 H s
139 0.821427 9 H s 119 -0.783479 7 H s
Vector 63 Occ=0.000000D+00 E= 9.169360D-01
MO Center= 1.1D+00, -9.9D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.408830 1 C s 69 3.547209 3 C px
43 -2.789079 2 C s 40 -2.762430 2 C px
44 2.477474 2 C px 39 2.336346 2 C s
70 2.068167 3 C py 139 -1.671878 9 H s
41 -1.466742 2 C py 129 1.442968 8 H s
Vector 64 Occ=0.000000D+00 E= 9.423781D-01
MO Center= 1.8D-01, -3.5D-02, 8.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.429443 1 C s 39 -8.093626 2 C s
72 5.181785 3 C s 40 4.851941 2 C px
11 2.991429 1 C px 45 2.582823 2 C py
69 -2.375984 3 C px 41 2.333436 2 C py
14 -2.165193 1 C s 120 -1.910367 7 H s
Vector 65 Occ=0.000000D+00 E= 9.450897D-01
MO Center= -7.8D-03, 4.3D-02, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.102831 1 C s 40 3.108153 2 C px
14 -2.801096 1 C s 68 -2.676249 3 C s
72 2.323039 3 C s 39 -1.723649 2 C s
11 1.643464 1 C px 43 1.385034 2 C s
42 1.221189 2 C pz 41 -1.061758 2 C py
Vector 66 Occ=0.000000D+00 E= 9.883962D-01
MO Center= -2.3D-02, 4.5D-01, -1.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.524923 1 C s 10 1.593067 1 C s
39 -1.291183 2 C s 28 1.266103 1 C dyz
89 1.236895 4 H s 6 -1.118111 1 C s
43 -1.102273 2 C s 27 -1.016176 1 C dyy
40 -0.970004 2 C px 44 0.920951 2 C px
Vector 67 Occ=0.000000D+00 E= 1.012687D+00
MO Center= 8.0D-01, -7.2D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.796865 1 C s 39 -2.740887 2 C s
71 -1.518053 3 C pz 72 1.458668 3 C s
42 1.295641 2 C pz 137 1.235399 8 H pz
40 1.112609 2 C px 41 1.023719 2 C py
14 -0.995427 1 C s 11 0.830006 1 C px
Vector 68 Occ=0.000000D+00 E= 1.047371D+00
MO Center= -4.0D-02, 1.9D-02, -6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.192909 2 C s 41 -4.399547 2 C py
43 -4.158653 2 C s 72 4.013620 3 C s
10 -3.433522 1 C s 68 -3.012510 3 C s
35 -2.805129 2 C s 58 -1.784686 2 C dzz
12 1.629798 1 C py 27 1.556547 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.091957D+00
MO Center= -8.1D-01, 9.9D-02, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.090611 2 C s 72 -5.748359 3 C s
14 -5.323595 1 C s 68 -3.898463 3 C s
45 -3.306537 2 C py 12 -2.786303 1 C py
10 -2.122018 1 C s 16 2.020816 1 C py
109 -1.874966 6 H s 35 1.627210 2 C s
Vector 70 Occ=0.000000D+00 E= 1.106667D+00
MO Center= -1.3D-01, -8.7D-02, -6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.316434 2 C s 10 3.932102 1 C s
43 2.712962 2 C s 35 2.219221 2 C s
68 -2.202584 3 C s 13 -1.837186 1 C pz
72 -1.620780 3 C s 40 1.606490 2 C px
89 -1.455226 4 H s 58 1.425348 2 C dzz
Vector 71 Occ=0.000000D+00 E= 1.140474D+00
MO Center= 1.5D-02, -2.4D-01, -5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.235058 1 C s 70 3.040896 3 C py
40 -2.871991 2 C px 41 2.758389 2 C py
68 2.473109 3 C s 43 -2.144192 2 C s
44 2.072405 2 C px 10 -1.957361 1 C s
13 1.608205 1 C pz 12 -1.597065 1 C py
Vector 72 Occ=0.000000D+00 E= 1.158613D+00
MO Center= -6.1D-01, 1.6D-01, -1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.668586 2 C s 14 -4.607142 1 C s
72 -3.146956 3 C s 13 2.778555 1 C pz
12 2.749844 1 C py 41 -2.257449 2 C py
68 -2.251892 3 C s 44 -1.967126 2 C px
99 -1.729473 5 H s 109 1.643551 6 H s
Vector 73 Occ=0.000000D+00 E= 1.186235D+00
MO Center= -7.9D-01, 1.7D-01, -5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.701971 1 C s 43 -5.215302 2 C s
72 4.802331 3 C s 11 4.073333 1 C px
35 -2.783369 2 C s 56 -2.371036 2 C dyy
64 2.119603 3 C s 53 -1.767235 2 C dxx
14 1.675595 1 C s 6 -1.506987 1 C s
Vector 74 Occ=0.000000D+00 E= 1.200445D+00
MO Center= -2.5D-01, 1.3D-01, 8.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.309261 3 C s 10 4.151500 1 C s
39 -3.227412 2 C s 64 -2.989474 3 C s
82 -2.382491 3 C dxx 12 -2.113214 1 C py
40 1.787985 2 C px 87 -1.660071 3 C dzz
45 1.649943 2 C py 85 -1.605025 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.218516D+00
MO Center= -8.9D-03, 7.0D-02, 6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.966124 3 C s 43 -2.679803 2 C s
39 -2.629654 2 C s 64 -2.508397 3 C s
69 -2.481994 3 C px 10 -2.218107 1 C s
41 1.855681 2 C py 85 -1.853559 3 C dyy
26 -1.693108 1 C dxz 99 -1.606556 5 H s
Vector 76 Occ=0.000000D+00 E= 1.278372D+00
MO Center= 4.7D-01, 4.1D-02, -9.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.048421 3 C s 64 -2.110321 3 C s
72 -1.754087 3 C s 85 -1.715620 3 C dyy
83 -1.652171 3 C dxy 82 -1.537681 3 C dxx
130 -1.527307 8 H s 87 -1.455130 3 C dzz
10 -1.420719 1 C s 41 1.318974 2 C py
Vector 77 Occ=0.000000D+00 E= 1.303413D+00
MO Center= -1.3D-01, -2.3D-02, 2.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.228957 3 C s 10 -9.958278 1 C s
72 -8.822369 3 C s 43 6.400243 2 C s
40 -5.615945 2 C px 39 -4.204719 2 C s
70 4.024253 3 C py 11 -3.667346 1 C px
41 3.324967 2 C py 29 2.643138 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.311406D+00
MO Center= -3.6D-01, 5.9D-01, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.300094 1 C s 40 5.881791 2 C px
68 -3.966957 3 C s 72 3.836743 3 C s
43 -2.815857 2 C s 70 -1.718218 3 C py
41 -1.705335 2 C py 39 -1.588513 2 C s
44 -1.488341 2 C px 27 -1.334374 1 C dyy
Vector 79 Occ=0.000000D+00 E= 1.381961D+00
MO Center= -3.5D-01, 2.3D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.253348 2 C s 43 -8.112178 2 C s
72 6.165201 3 C s 41 -2.739223 2 C py
68 -2.662678 3 C s 69 1.975904 3 C px
45 1.824975 2 C py 90 1.794446 4 H s
70 -1.689179 3 C py 58 -1.680636 2 C dzz
Vector 80 Occ=0.000000D+00 E= 1.388466D+00
MO Center= -1.8D-01, 2.3D-01, -3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.728080 2 C s 43 -13.379164 2 C s
72 9.951873 3 C s 68 -8.729288 3 C s
35 -3.586083 2 C s 41 -3.565488 2 C py
58 -3.091021 2 C dzz 56 -2.843816 2 C dyy
24 -2.594416 1 C dxx 6 -2.337163 1 C s
Vector 81 Occ=0.000000D+00 E= 1.410291D+00
MO Center= -5.5D-01, 1.4D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.663467 3 C s 43 -6.635794 2 C s
45 2.628060 2 C py 109 -2.350949 6 H s
74 2.263901 3 C py 13 -2.112837 1 C pz
44 -2.090324 2 C px 70 -1.963208 3 C py
41 -1.917200 2 C py 68 -1.924456 3 C s
Vector 82 Occ=0.000000D+00 E= 1.418931D+00
MO Center= 4.1D-01, 8.2D-02, 1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.436174 3 C s 10 4.179159 1 C s
39 -2.500737 2 C s 70 -2.202094 3 C py
129 -2.065467 8 H s 43 2.035593 2 C s
83 1.883758 3 C dxy 140 1.780082 9 H s
25 1.745761 1 C dxy 27 -1.706221 1 C dyy
Vector 83 Occ=0.000000D+00 E= 1.443169D+00
MO Center= -5.8D-01, 1.8D-01, -4.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.260989 1 C dyz 89 3.183140 4 H s
57 -2.261883 2 C dyz 41 -2.141196 2 C py
109 -2.111547 6 H s 12 -1.748685 1 C py
91 -1.542072 4 H s 120 1.530979 7 H s
83 1.517941 3 C dxy 13 1.440544 1 C pz
Vector 84 Occ=0.000000D+00 E= 1.447025D+00
MO Center= -3.2D-01, -1.2D-01, -2.7D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.918709 1 C s 39 -8.124191 2 C s
72 -5.567246 3 C s 68 5.330506 3 C s
43 5.268741 2 C s 29 -4.652797 1 C dzz
6 -4.201535 1 C s 24 -3.445417 1 C dxx
99 3.002889 5 H s 44 2.844699 2 C px
Vector 85 Occ=0.000000D+00 E= 1.479590D+00
MO Center= 4.6D-01, -3.5D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.816788 3 C s 10 9.076847 1 C s
72 -7.040047 3 C s 39 -6.996205 2 C s
85 -4.768636 3 C dyy 64 -4.262122 3 C s
35 3.746733 2 C s 6 -3.439969 1 C s
82 -3.066888 3 C dxx 43 2.978272 2 C s
Vector 86 Occ=0.000000D+00 E= 1.509053D+00
MO Center= 6.2D-01, -1.1D+00, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.752709 1 C s 68 7.708770 3 C s
44 5.888508 2 C px 43 -5.233794 2 C s
39 -4.107093 2 C s 130 -3.950912 8 H s
73 -3.038395 3 C px 129 -2.892371 8 H s
121 -2.761851 7 H s 45 2.665032 2 C py
Vector 87 Occ=0.000000D+00 E= 1.517757D+00
MO Center= 3.7D-02, 3.2D-01, 6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.010341 2 C s 26 -3.632538 1 C dxz
14 3.021176 1 C s 99 -2.976464 5 H s
43 -2.702179 2 C s 44 2.322314 2 C px
120 -2.321765 7 H s 55 -2.051039 2 C dxz
73 -2.031142 3 C px 45 1.672931 2 C py
Vector 88 Occ=0.000000D+00 E= 1.537634D+00
MO Center= 2.9D-01, 3.2D-01, -8.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.964530 2 C s 14 -10.069453 1 C s
39 -9.821424 2 C s 72 -6.323398 3 C s
44 -4.823501 2 C px 45 -4.824086 2 C py
73 4.537339 3 C px 10 -4.191023 1 C s
120 3.780018 7 H s 68 3.529574 3 C s
Vector 89 Occ=0.000000D+00 E= 1.549018D+00
MO Center= -5.5D-01, -2.2D-01, -2.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.318769 1 C s 10 6.551141 1 C s
43 -4.160073 2 C s 110 -2.855373 6 H s
83 -2.473145 3 C dxy 129 2.372160 8 H s
100 -2.294812 5 H s 139 -2.104357 9 H s
11 -2.066539 1 C px 24 -1.741159 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.593902D+00
MO Center= -6.4D-01, 9.7D-02, -5.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.034703 1 C s 6 6.235468 1 C s
10 -5.174903 1 C s 72 -5.030490 3 C s
27 4.381022 1 C dyy 89 -3.793590 4 H s
29 3.498774 1 C dzz 24 2.596582 1 C dxx
11 -2.542918 1 C px 139 2.538774 9 H s
Vector 91 Occ=0.000000D+00 E= 1.710099D+00
MO Center= -3.0D-01, 4.7D-01, 1.5D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.880024 1 C s 54 5.101902 2 C dxy
10 -4.355632 1 C s 25 4.209690 1 C dxy
6 3.584268 1 C s 109 -3.474571 6 H s
43 -3.359401 2 C s 27 3.105397 1 C dyy
39 2.884955 2 C s 56 -2.877401 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.866482D+00
MO Center= 1.7D-01, -1.4D-03, 4.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.882506 7 H s 56 -7.145292 2 C dyy
82 6.552305 3 C dxx 139 -6.351657 9 H s
10 -5.802340 1 C s 54 -5.781013 2 C dxy
35 -3.981661 2 C s 72 -3.229496 3 C s
64 2.784159 3 C s 39 2.726606 2 C s
Vector 93 Occ=0.000000D+00 E= 1.988259D+00
MO Center= 4.2D-01, -3.3D-02, 5.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.625469 2 C dxx 64 -6.542588 3 C s
129 6.372530 8 H s 6 -5.931082 1 C s
85 -5.909052 3 C dyy 14 -5.837964 1 C s
43 5.821738 2 C s 10 5.775818 1 C s
82 -5.442183 3 C dxx 35 4.832720 2 C s
Vector 94 Occ=0.000000D+00 E= 2.602031D+00
MO Center= -9.0D-01, 4.7D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.946268 2 C s 72 -4.128588 3 C s
89 -3.130262 4 H s 99 1.732317 5 H s
13 -1.409531 1 C pz 45 -1.404169 2 C py
39 -1.371913 2 C s 14 -1.208039 1 C s
88 1.128541 4 H s 17 1.112162 1 C pz
Vector 95 Occ=0.000000D+00 E= 2.665559D+00
MO Center= -1.0D+00, -1.3D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.497019 2 C s 68 -3.469351 3 C s
109 3.427643 6 H s 10 -2.520966 1 C s
139 -2.490327 9 H s 82 2.243482 3 C dxx
99 -2.099079 5 H s 35 -2.058423 2 C s
56 -2.031038 2 C dyy 119 2.039094 7 H s
Vector 96 Occ=0.000000D+00 E= 2.749624D+00
MO Center= 5.9D-01, -1.2D-01, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.669080 7 H s 129 -3.685157 8 H s
39 2.543544 2 C s 35 -2.374820 2 C s
56 -2.226026 2 C dyy 64 1.914107 3 C s
10 -1.900289 1 C s 41 -1.586225 2 C py
68 -1.427850 3 C s 70 -1.346374 3 C py
Vector 97 Occ=0.000000D+00 E= 2.764660D+00
MO Center= 3.6D-01, 4.7D-02, 7.9D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.566664 4 H s 43 -1.253646 2 C s
38 1.112242 2 C pz 67 0.964061 3 C pz
72 0.968497 3 C s 99 -0.955591 5 H s
39 -0.935362 2 C s 68 0.906633 3 C s
34 -0.896239 2 C pz 26 -0.835211 1 C dxz
Vector 98 Occ=0.000000D+00 E= 2.814079D+00
MO Center= 6.6D-01, -1.6D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.830667 3 C s 139 3.865200 9 H s
43 -3.264276 2 C s 14 -2.870730 1 C s
68 -2.601704 3 C s 45 2.524185 2 C py
129 2.523222 8 H s 99 -2.165625 5 H s
39 2.101737 2 C s 119 2.082081 7 H s
Vector 99 Occ=0.000000D+00 E= 2.894442D+00
MO Center= 6.9D-01, -3.3D-01, 7.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.284436 3 C s 38 1.251367 2 C pz
67 -1.255260 3 C pz 43 -1.138754 2 C s
109 0.905377 6 H s 63 0.877506 3 C pz
34 -0.841544 2 C pz 139 0.747866 9 H s
86 -0.671587 3 C dyz 41 -0.646875 2 C py
Vector 100 Occ=0.000000D+00 E= 2.953020D+00
MO Center= 4.5D-01, -2.4D-01, 8.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.631714 9 H s 39 -3.254344 2 C s
69 -2.931385 3 C px 6 -2.871558 1 C s
109 2.763300 6 H s 119 -2.439084 7 H s
35 2.311563 2 C s 99 2.256227 5 H s
53 2.183934 2 C dxx 41 2.026090 2 C py
Vector 101 Occ=0.000000D+00 E= 3.026595D+00
MO Center= -4.7D-01, 9.2D-02, -5.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.094298 1 C s 43 -4.405566 2 C s
129 4.082347 8 H s 89 3.860741 4 H s
64 -3.682159 3 C s 99 3.602070 5 H s
6 -3.533533 1 C s 109 2.946844 6 H s
82 -2.608907 3 C dxx 85 -2.618498 3 C dyy
Vector 102 Occ=0.000000D+00 E= 3.108535D+00
MO Center= -7.4D-02, 7.9D-02, -6.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.558186 4 H s 109 -1.542236 6 H s
12 -1.399985 1 C py 10 -1.107225 1 C s
139 -1.043734 9 H s 119 0.948652 7 H s
54 -0.937288 2 C dxy 35 -0.924706 2 C s
51 -0.856467 2 C dyz 64 0.825256 3 C s
Vector 103 Occ=0.000000D+00 E= 3.154514D+00
MO Center= -5.9D-01, 1.7D-01, -1.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.511648 5 H s 10 -1.801251 1 C s
13 -1.499149 1 C pz 53 -1.217752 2 C dxx
72 -1.222911 3 C s 119 1.223767 7 H s
26 1.124730 1 C dxz 43 1.128684 2 C s
109 -1.064366 6 H s 35 -0.944364 2 C s
Vector 104 Occ=0.000000D+00 E= 3.158380D+00
MO Center= 5.0D-01, -3.2D-01, 8.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.597599 1 C s 40 1.705061 2 C px
119 -1.477117 7 H s 70 -1.343983 3 C py
35 1.211655 2 C s 39 -1.186677 2 C s
85 -1.169960 3 C dyy 53 1.108346 2 C dxx
14 -1.067900 1 C s 11 0.928087 1 C px
Vector 105 Occ=0.000000D+00 E= 3.169869D+00
MO Center= 5.1D-01, -3.6D-01, 5.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.213820 2 C s 72 -1.719458 3 C s
64 1.650081 3 C s 82 1.527439 3 C dxx
139 -1.512470 9 H s 68 -1.368327 3 C s
10 1.355562 1 C s 39 -1.280710 2 C s
99 -1.106963 5 H s 54 1.100629 2 C dxy
Vector 106 Occ=0.000000D+00 E= 3.198435D+00
MO Center= 6.6D-02, 5.6D-02, 3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.273569 1 C s 40 2.370259 2 C px
119 -2.376475 7 H s 68 2.107850 3 C s
41 1.665646 2 C py 69 -1.612841 3 C px
89 -1.566870 4 H s 64 -1.468126 3 C s
85 -1.200738 3 C dyy 53 1.125844 2 C dxx
Vector 107 Occ=0.000000D+00 E= 3.234456D+00
MO Center= -4.7D-01, 3.7D-02, -1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.714413 3 C s 43 -1.907677 2 C s
109 1.868607 6 H s 14 1.656307 1 C s
25 -1.626914 1 C dxy 41 1.385141 2 C py
39 -1.144121 2 C s 69 -1.123453 3 C px
72 1.081244 3 C s 83 -1.052594 3 C dxy
Vector 108 Occ=0.000000D+00 E= 3.260514D+00
MO Center= 4.5D-02, -1.3D-02, 4.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.168815 3 C s 40 1.708853 2 C px
10 1.455986 1 C s 69 -1.451025 3 C px
41 1.362494 2 C py 83 -1.316514 3 C dxy
119 -1.192762 7 H s 43 -1.101921 2 C s
26 -0.893988 1 C dxz 85 -0.897265 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.386742D+00
MO Center= 4.7D-01, 8.4D-02, 4.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.035441 1 C s 40 3.820998 2 C px
39 -3.053314 2 C s 72 2.790491 3 C s
11 1.874497 1 C px 85 -1.864874 3 C dyy
45 1.818135 2 C py 120 -1.664777 7 H s
129 1.615897 8 H s 53 1.540441 2 C dxx
Vector 110 Occ=0.000000D+00 E= 3.407471D+00
MO Center= -1.4D-01, 2.3D-02, -2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.868049 1 C s 72 3.859174 3 C s
43 -3.082582 2 C s 40 2.870877 2 C px
68 -2.001022 3 C s 11 1.985346 1 C px
6 -1.370643 1 C s 27 -1.372390 1 C dyy
45 1.293604 2 C py 70 -1.213792 3 C py
Vector 111 Occ=0.000000D+00 E= 3.432307D+00
MO Center= 4.5D-03, 9.2D-02, 6.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.236968 3 C s 72 -4.039438 3 C s
43 2.648801 2 C s 10 -2.613662 1 C s
44 2.239154 2 C px 89 -2.221037 4 H s
41 2.027316 2 C py 6 1.984923 1 C s
11 -1.817886 1 C px 29 1.685871 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.483105D+00
MO Center= 5.8D-02, -2.1D-01, 4.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.012346 9 H s 64 -1.930591 3 C s
65 -1.814865 3 C px 82 -1.694381 3 C dxx
145 -1.644155 9 H px 25 1.502806 1 C dxy
39 1.160528 2 C s 41 -1.120402 2 C py
85 -0.965760 3 C dyy 129 0.967180 8 H s
Vector 113 Occ=0.000000D+00 E= 3.523551D+00
MO Center= -3.1D-01, 1.5D-01, -5.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.098438 6 H s 89 1.998848 4 H s
129 -2.002247 8 H s 13 1.959475 1 C pz
64 1.686901 3 C s 27 -1.554391 1 C dyy
43 1.489388 2 C s 6 -1.419563 1 C s
55 1.400103 2 C dxz 9 1.389999 1 C pz
Vector 114 Occ=0.000000D+00 E= 3.552306D+00
MO Center= -3.5D-01, 1.3D-01, -9.8D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.370191 6 H s 64 1.962079 3 C s
129 -1.881826 8 H s 68 -1.842616 3 C s
8 1.646147 1 C py 26 -1.515000 1 C dxz
12 1.443102 1 C py 39 1.414971 2 C s
9 1.388902 1 C pz 139 -1.278108 9 H s
Vector 115 Occ=0.000000D+00 E= 3.594920D+00
MO Center= -3.1D-01, 5.9D-02, -9.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.083206 5 H s 9 -2.480122 1 C pz
39 2.365132 2 C s 43 -2.300648 2 C s
89 -2.016613 4 H s 129 -1.843138 8 H s
13 -1.830850 1 C pz 28 -1.831678 1 C dyz
66 -1.637996 3 C py 72 1.388232 3 C s
Vector 116 Occ=0.000000D+00 E= 3.614894D+00
MO Center= -4.3D-01, 2.2D-01, -6.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.066259 2 C s 89 2.725864 4 H s
8 -2.140632 1 C py 53 2.042897 2 C dxx
109 -2.048166 6 H s 28 2.011113 1 C dyz
119 -1.993557 7 H s 12 -1.936125 1 C py
14 1.911596 1 C s 11 -1.767224 1 C px
Vector 117 Occ=0.000000D+00 E= 3.664797D+00
MO Center= -7.5D-02, -1.2D-02, -2.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.424078 8 H s 64 4.335981 3 C s
43 3.720019 2 C s 85 3.606425 3 C dyy
39 -3.500153 2 C s 53 -3.085189 2 C dxx
139 -3.033505 9 H s 14 -2.889161 1 C s
82 2.888770 3 C dxx 119 2.428856 7 H s
Vector 118 Occ=0.000000D+00 E= 3.679913D+00
MO Center= 4.2D-01, -9.7D-02, 4.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.194292 2 C s 109 1.838691 6 H s
43 -1.807829 2 C s 64 -1.673863 3 C s
72 1.325251 3 C s 139 1.327034 9 H s
82 -1.262863 3 C dxx 41 -1.166809 2 C py
129 1.103718 8 H s 53 1.095611 2 C dxx
Vector 119 Occ=0.000000D+00 E= 3.744698D+00
MO Center= -3.2D-01, 1.8D-01, -1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.395372 2 C dxy 119 -2.439051 7 H s
37 2.059646 2 C py 25 2.020528 1 C dxy
83 -2.019179 3 C dxy 72 -1.407710 3 C s
66 1.355750 3 C py 12 1.288901 1 C py
129 1.017716 8 H s 27 -0.973984 1 C dyy
Vector 120 Occ=0.000000D+00 E= 3.779667D+00
MO Center= 3.6D-02, -5.1D-02, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.992145 1 C s 83 -2.834862 3 C dxy
68 2.774006 3 C s 54 2.582102 2 C dxy
41 2.501362 2 C py 44 2.511560 2 C px
139 2.398308 9 H s 129 2.048699 8 H s
70 1.959084 3 C py 72 -1.914504 3 C s
Vector 121 Occ=0.000000D+00 E= 3.816983D+00
MO Center= -4.5D-01, 1.2D-01, -8.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.889470 7 H s 56 -3.293441 2 C dyy
43 -2.407228 2 C s 54 -2.231945 2 C dxy
35 -1.934417 2 C s 129 1.924516 8 H s
39 1.836792 2 C s 72 1.678058 3 C s
82 1.606463 3 C dxx 6 -1.516747 1 C s
Vector 122 Occ=0.000000D+00 E= 3.831938D+00
MO Center= -2.2D-01, -1.3D-01, -4.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.971180 9 H s 82 -3.457827 3 C dxx
119 -2.657846 7 H s 65 -2.113981 3 C px
54 2.087032 2 C dxy 56 2.016098 2 C dyy
64 -1.517986 3 C s 145 -1.433545 9 H px
37 0.943180 2 C py 40 -0.899975 2 C px
Vector 123 Occ=0.000000D+00 E= 3.936599D+00
MO Center= 9.8D-01, -2.4D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.115184 2 C s 72 -0.891726 3 C s
124 -0.680408 7 H pz 14 -0.652490 1 C s
134 -0.650018 8 H pz 144 -0.649346 9 H pz
55 -0.603389 2 C dxz 127 0.567185 7 H pz
137 0.559943 8 H pz 86 0.517435 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.956390D+00
MO Center= -7.1D-01, 2.6D-01, 1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.620489 3 C s 39 -1.079775 2 C s
72 0.967641 3 C s 26 -0.899635 1 C dxz
6 0.856400 1 C s 99 -0.825766 5 H s
56 0.790369 2 C dyy 43 -0.765955 2 C s
29 0.723672 1 C dzz 10 -0.697144 1 C s
Vector 125 Occ=0.000000D+00 E= 3.979865D+00
MO Center= 4.3D-01, -5.0D-01, 7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.920619 2 C s 14 -1.585445 1 C s
10 -0.975430 1 C s 53 -0.821750 2 C dxx
143 -0.761946 9 H py 56 0.617630 2 C dyy
110 0.619873 6 H s 129 -0.619775 8 H s
12 0.546518 1 C py 132 -0.539777 8 H px
Vector 126 Occ=0.000000D+00 E= 3.997087D+00
MO Center= 1.2D+00, -4.7D-01, 2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.972081 3 C dxz 144 0.888588 9 H pz
78 -0.876385 3 C dxz 14 -0.786684 1 C s
147 -0.785762 9 H pz 68 -0.540788 3 C s
57 -0.515984 2 C dyz 43 0.439861 2 C s
86 0.422868 3 C dyz 127 0.389320 7 H pz
Vector 127 Occ=0.000000D+00 E= 4.008381D+00
MO Center= 2.0D-01, -8.6D-02, -1.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.659659 3 C s 43 -0.973002 2 C s
45 0.835156 2 C py 68 -0.801647 3 C s
124 0.718424 7 H pz 134 -0.691803 8 H pz
40 0.638910 2 C px 39 0.627091 2 C s
54 -0.605178 2 C dxy 127 -0.601313 7 H pz
Vector 128 Occ=0.000000D+00 E= 4.036790D+00
MO Center= -4.1D-01, 3.3D-01, -1.9D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.017943 3 C s 43 3.658237 2 C s
45 -1.992255 2 C py 54 1.858653 2 C dxy
10 -1.629669 1 C s 40 -1.597406 2 C px
82 -1.277116 3 C dxx 73 1.066887 3 C px
139 1.035851 9 H s 56 0.957421 2 C dyy
Vector 129 Occ=0.000000D+00 E= 4.052706D+00
MO Center= -5.8D-01, 1.9D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.570653 1 C s 39 -2.999223 2 C s
72 -2.785923 3 C s 68 1.671787 3 C s
119 1.455377 7 H s 129 -1.452221 8 H s
36 -1.331981 2 C px 109 -1.295379 6 H s
27 1.224272 1 C dyy 7 -1.193645 1 C px
Vector 130 Occ=0.000000D+00 E= 4.115389D+00
MO Center= -1.3D+00, 3.1D-01, -4.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.957204 1 C pz 43 0.942468 2 C s
14 -0.787596 1 C s 72 -0.753451 3 C s
114 0.741666 6 H pz 117 -0.716410 6 H pz
97 -0.581744 4 H pz 93 0.569396 4 H py
94 0.566093 4 H pz 29 -0.547975 1 C dzz
Vector 131 Occ=0.000000D+00 E= 4.135488D+00
MO Center= -1.3D+00, 3.9D-01, 2.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.205657 1 C py 72 -1.111399 3 C s
43 1.094461 2 C s 103 0.900890 5 H py
106 -0.903329 5 H py 64 -0.756048 3 C s
28 0.686066 1 C dyz 25 -0.681141 1 C dxy
85 -0.657738 3 C dyy 39 -0.595478 2 C s
Vector 132 Occ=0.000000D+00 E= 4.155654D+00
MO Center= 1.6D-01, -1.7D-02, -2.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.606680 2 C s 119 3.224033 7 H s
10 -3.136434 1 C s 56 -2.828149 2 C dyy
14 2.338723 1 C s 35 -2.186305 2 C s
43 -2.039730 2 C s 40 -1.889595 2 C px
54 -1.884597 2 C dxy 82 1.752483 3 C dxx
Vector 133 Occ=0.000000D+00 E= 4.192425D+00
MO Center= -1.8D-01, -2.8D-01, 1.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.723676 3 C s 39 -2.434041 2 C s
72 -2.007160 3 C s 10 -1.941324 1 C s
43 1.698327 2 C s 70 1.519848 3 C py
56 1.320337 2 C dyy 40 -1.265994 2 C px
41 1.252306 2 C py 64 -1.256702 3 C s
Vector 134 Occ=0.000000D+00 E= 4.244911D+00
MO Center= 4.0D-02, 5.4D-01, -7.6D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.075178 3 C s 39 -4.287165 2 C s
41 2.413478 2 C py 72 -2.306646 3 C s
53 2.191222 2 C dxx 85 -2.018153 3 C dyy
43 1.897560 2 C s 64 -1.873705 3 C s
70 1.616374 3 C py 35 1.579402 2 C s
Vector 135 Occ=0.000000D+00 E= 4.439012D+00
MO Center= 1.5D-02, 3.6D-02, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.278340 2 C s 14 2.994122 1 C s
139 2.763246 9 H s 68 -2.357969 3 C s
43 -2.334243 2 C s 82 -2.087664 3 C dxx
119 -2.095061 7 H s 129 1.762037 8 H s
54 1.373760 2 C dxy 64 -1.262786 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642198D+00
MO Center= 7.3D-01, -3.5D-01, 9.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.267009 1 C s 43 -3.825317 2 C s
129 -2.412404 8 H s 68 2.038444 3 C s
53 -1.977396 2 C dxx 85 1.973202 3 C dyy
44 1.893945 2 C px 35 -1.863066 2 C s
139 -1.773928 9 H s 6 1.638221 1 C s
Vector 137 Occ=0.000000D+00 E= 4.909169D+00
MO Center= 5.2D-02, 3.6D-01, 1.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.128320 2 C dxx 6 2.088958 1 C s
10 -1.842726 1 C s 139 -1.835108 9 H s
7 1.667141 1 C px 24 1.670695 1 C dxx
36 1.491149 2 C px 64 1.372586 3 C s
82 1.369548 3 C dxx 29 1.269736 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.059535D+00
MO Center= -1.1D+00, 4.9D-01, -7.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.158017 2 C s 72 -1.888348 3 C s
9 -1.229180 1 C pz 22 -1.031648 1 C dyz
89 -0.898897 4 H s 20 0.873952 1 C dxz
45 -0.852468 2 C py 73 0.797556 3 C px
99 0.774834 5 H s 104 -0.709454 5 H pz
Vector 139 Occ=0.000000D+00 E= 5.064540D+00
MO Center= -3.8D-02, -5.0D-01, 6.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.820632 2 C px 14 1.603784 1 C s
73 -1.065303 3 C px 74 -1.059373 3 C py
66 1.041529 3 C py 130 -1.004223 8 H s
140 0.870600 9 H s 72 -0.814889 3 C s
9 -0.769582 1 C pz 131 -0.749962 8 H s
Vector 140 Occ=0.000000D+00 E= 5.175931D+00
MO Center= -4.0D-01, -1.3D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.233719 2 C dxy 43 -2.727894 2 C s
119 -2.589937 7 H s 37 2.108204 2 C py
66 2.092493 3 C py 72 2.070090 3 C s
139 1.764824 9 H s 8 1.348954 1 C py
83 -1.324773 3 C dxy 129 1.275852 8 H s
Vector 141 Occ=0.000000D+00 E= 5.198893D+00
MO Center= 5.4D-01, -2.9D-03, 2.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.049796 2 C dyy 35 1.709038 2 C s
65 1.554174 3 C px 37 -1.538979 2 C py
83 1.473540 3 C dxy 64 -1.338548 3 C s
66 -1.240258 3 C py 82 -1.224623 3 C dxx
48 -1.176174 2 C dxy 45 0.974799 2 C py
Vector 142 Occ=0.000000D+00 E= 8.653178D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.364132 3 C s 43 -4.835022 2 C s
39 4.682630 2 C s 35 4.456320 2 C s
68 3.467819 3 C s 14 2.749161 1 C s
76 -2.289156 3 C dxx 79 -2.260539 3 C dyy
81 -2.266026 3 C dzz 47 -2.225492 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811120D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.055755 1 C s 6 6.643333 1 C s
21 -3.161695 1 C dyy 23 -3.171035 1 C dzz
18 -3.127833 1 C dxx 27 -2.505747 1 C dyy
29 -2.410504 1 C dzz 24 -2.393139 1 C dxx
43 -2.218414 2 C s 2 -1.794102 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949185D+00
MO Center= 6.2D-01, -1.6D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.770681 2 C s 68 -5.910211 3 C s
35 4.394529 2 C s 64 -4.274793 3 C s
43 -3.542273 2 C s 72 3.551716 3 C s
50 -2.312111 2 C dyy 52 -2.301929 2 C dzz
10 -2.273955 1 C s 47 -2.267973 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.464328D+01
MO Center= 6.7D-01, -2.5D-01, 8.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.629718 2 C s 64 -5.035798 3 C s
39 -4.991245 2 C s 68 -4.703695 3 C s
35 -3.458571 2 C s 60 3.304867 3 C s
14 -3.267217 1 C s 31 2.846366 2 C s
53 2.016817 2 C dxx 56 2.000057 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531372D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.581642 1 C s 6 5.739637 1 C s
2 -4.416051 1 C s 39 -3.148580 2 C s
27 -2.785875 1 C dyy 23 -2.711344 1 C dzz
21 -2.691110 1 C dyy 18 -2.652372 1 C dxx
24 -2.624294 1 C dxx 29 -2.598108 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561089D+01
MO Center= 6.2D-01, -1.4D-01, 7.0D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.988007 2 C s 68 -6.802148 3 C s
43 -5.205535 2 C s 72 4.699052 3 C s
35 4.180268 2 C s 64 -3.721696 3 C s
31 -3.376714 2 C s 60 3.042299 3 C s
53 -2.469029 2 C dxx 58 -2.285234 2 C dzz
center of mass
--------------
x = 0.05168742 y = -0.00364091 z = 0.00430805
moments of inertia (a.u.)
------------------
69.538597599679 59.733734580497 -19.282072233550
59.733734580497 165.153634806778 9.799618359276
-19.282072233550 9.799618359276 218.405606182280
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.140888 -0.070444 -0.070444 -0.000000
1 0 1 0 0.087954 0.043977 0.043977 -0.000000
1 0 0 1 -0.004220 -0.002110 -0.002110 0.000000
2 2 0 0 -14.589853 -58.019805 -58.019805 101.449758
2 1 1 0 0.030850 17.854453 17.854453 -35.678056
2 1 0 1 0.188752 -5.940465 -5.940465 12.069682
2 0 2 0 -14.241326 -28.894138 -28.894138 43.546950
2 0 1 1 -0.140497 3.000285 3.000285 -6.141067
2 0 0 2 -16.380985 -11.752850 -11.752850 7.124714
Task times cpu: 17.5s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17381175 0.38088258 -0.14472963
2 C 6.0000 0.31659325 0.35092158 0.00447238
3 C 6.0000 1.05043925 -0.74522142 0.15607338
4 H 1.0000 -1.48943975 1.19611958 -0.79974063
5 H 1.0000 -1.65746775 0.55042058 0.82076738
6 H 1.0000 -1.55376475 -0.55463942 -0.55450963
7 H 1.0000 0.81607025 1.31509958 -0.00634463
8 H 1.0000 0.60065625 -1.73060542 0.17537438
9 H 1.0000 2.12462125 -0.69589142 0.26955638
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8603940237
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53989
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62067
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12102
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -146.58219
24 Torsion 3 2 1 5 94.99781
25 Torsion 3 2 1 6 -25.51676
26 Torsion 4 1 2 7 33.97584
27 Torsion 5 1 2 7 -84.44416
28 Torsion 6 1 2 7 155.04128
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17381175 0.38088258 -0.14472963
C 0.31659325 0.35092158 0.00447238
C 1.05043925 -0.74522142 0.15607338
H -1.48943975 1.19611958 -0.79974063
H -1.65746775 0.55042058 0.82076738
H -1.55376475 -0.55463942 -0.55450963
H 0.81607025 1.31509958 -0.00634463
H 0.60065625 -1.73060542 0.17537438
H 2.12462125 -0.69589142 0.26955638
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 85.7
Time prior to 1st pass: 85.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9503463911 -1.89D+02 3.93D-04 8.13D-03 90.0
d= 0,ls=0.0,diis 2 -117.9518585146 -1.51D-03 5.57D-05 5.45D-05 94.1
d= 0,ls=0.0,diis 3 -117.9518740662 -1.56D-05 1.14D-05 2.60D-06 98.3
d= 0,ls=0.0,diis 4 -117.9518739871 7.91D-08 6.23D-06 3.39D-06 103.0
Total DFT energy = -117.951873987139
One electron energy = -297.136854629540
Coulomb energy = 126.833572521022
Exchange-Corr. energy = -18.508985902285
Nuclear repulsion energy = 70.860394023664
Numeric. integr. density = 24.000005294306
Total iterative time = 17.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017892D+01
MO Center= 3.2D-01, 3.5D-01, 4.6D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564834 2 C s 31 0.452884 2 C s
39 0.068630 2 C s 43 -0.051649 2 C s
35 0.029976 2 C s 72 0.029185 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016923D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452973 1 C s
10 0.058187 1 C s 6 0.035495 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016280D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564852 3 C s 60 0.452958 3 C s
68 0.058159 3 C s 64 0.036758 3 C s
Vector 4 Occ=2.000000D+00 E=-7.909502D-01
MO Center= 8.0D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343971 2 C s 64 0.256400 3 C s
6 0.253462 1 C s 39 0.138038 2 C s
31 -0.128661 2 C s 68 0.098267 3 C s
60 -0.096643 3 C s 2 -0.093499 1 C s
30 -0.086645 2 C s 10 0.081151 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897184D-01
MO Center= -2.6D-01, 1.0D-02, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341368 1 C s 64 -0.307431 3 C s
10 0.149615 1 C s 2 -0.126079 1 C s
68 -0.117055 3 C s 36 -0.111850 2 C px
60 0.110505 3 C s 89 0.085767 4 H s
1 -0.084118 1 C s 32 -0.080131 2 C px
Vector 6 Occ=2.000000D+00 E=-5.575728D-01
MO Center= 3.8D-01, -7.8D-02, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301127 2 C s 64 -0.232901 3 C s
119 0.139608 7 H s 39 0.133329 2 C s
6 -0.129959 1 C s 129 -0.116481 8 H s
66 0.115107 3 C py 118 0.114471 7 H s
68 -0.110308 3 C s 31 -0.101725 2 C s
Vector 7 Occ=2.000000D+00 E=-4.713488D-01
MO Center= 4.6D-01, -4.2D-02, 1.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204341 3 C px 139 0.172352 9 H s
37 0.160008 2 C py 61 0.150883 3 C px
8 0.125891 1 C py 138 0.124980 9 H s
119 0.122047 7 H s 33 0.118239 2 C py
89 0.105322 4 H s 69 0.097594 3 C px
Vector 8 Occ=2.000000D+00 E=-4.272245D-01
MO Center= 1.9D-02, -3.6D-01, -3.2D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224865 3 C py 129 -0.182572 8 H s
36 0.173339 2 C px 62 0.165265 3 C py
7 -0.159385 1 C px 128 -0.125444 8 H s
109 0.123223 6 H s 32 0.121660 2 C px
37 -0.120174 2 C py 70 0.115765 3 C py
Vector 9 Occ=2.000000D+00 E=-4.174594D-01
MO Center= -1.2D+00, 4.1D-01, 4.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276087 1 C pz 99 0.222129 5 H s
5 0.196930 1 C pz 13 0.167186 1 C pz
98 0.156794 5 H s 89 -0.126118 4 H s
109 -0.107159 6 H s 38 0.106354 2 C pz
100 0.095981 5 H s 88 -0.087943 4 H s
Vector 10 Occ=2.000000D+00 E=-3.768502D-01
MO Center= -5.1D-01, 2.1D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.223638 1 C py 89 0.187158 4 H s
4 0.160644 1 C py 65 -0.155448 3 C px
109 -0.154504 6 H s 12 0.149009 1 C py
88 0.134610 4 H s 37 -0.128724 2 C py
139 -0.119945 9 H s 61 -0.113621 3 C px
Vector 11 Occ=2.000000D+00 E=-3.492200D-01
MO Center= 3.3D-01, -3.6D-02, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.179879 7 H s 7 0.176446 1 C px
36 -0.167505 2 C px 129 -0.144679 8 H s
139 0.136000 9 H s 118 -0.131820 7 H s
37 -0.130502 2 C py 3 0.121989 1 C px
65 0.118909 3 C px 32 -0.115072 2 C px
Vector 12 Occ=2.000000D+00 E=-2.623846D-01
MO Center= 5.2D-01, -1.8D-01, 9.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274723 3 C pz 38 0.252733 2 C pz
71 0.235903 3 C pz 42 0.212035 2 C pz
63 0.183117 3 C pz 34 0.167343 2 C pz
99 -0.107707 5 H s 100 -0.094920 5 H s
9 -0.081111 1 C pz 98 -0.069382 5 H s
Vector 13 Occ=0.000000D+00 E=-4.626019D-03
MO Center= -6.0D-01, 5.0D-01, 3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.872647 1 C s 43 -3.575663 2 C s
72 2.401968 3 C s 44 1.746427 2 C px
121 -1.529475 7 H s 45 1.160295 2 C py
101 -1.076185 5 H s 131 -1.065679 8 H s
91 -1.027783 4 H s 111 -0.864764 6 H s
Vector 14 Occ=0.000000D+00 E=-2.373292D-03
MO Center= 4.7D-01, -3.4D-01, 1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.353410 3 C s 43 -1.225104 2 C s
14 0.832007 1 C s 46 -0.764460 2 C pz
111 -0.748712 6 H s 75 0.692261 3 C pz
101 0.606272 5 H s 45 0.573728 2 C py
42 -0.402006 2 C pz 121 -0.400977 7 H s
Vector 15 Occ=0.000000D+00 E= 1.543557D-02
MO Center= 5.1D-01, 3.9D-01, -1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.135071 1 C s 121 2.400046 7 H s
72 -2.111407 3 C s 141 1.737815 9 H s
43 -1.492419 2 C s 111 -1.469401 6 H s
45 -1.123802 2 C py 101 -0.875418 5 H s
91 -0.601659 4 H s 131 -0.578379 8 H s
Vector 16 Occ=0.000000D+00 E= 1.735031D-02
MO Center= 4.9D-01, -8.9D-01, -2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.603251 3 C s 43 -3.042651 2 C s
131 -2.465415 8 H s 91 1.451325 4 H s
141 -1.290266 9 H s 121 1.136774 7 H s
15 0.501109 1 C px 74 -0.431022 3 C py
101 0.391583 5 H s 44 0.339215 2 C px
Vector 17 Occ=0.000000D+00 E= 3.574944D-02
MO Center= -1.5D+00, 9.8D-01, 6.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.948306 2 C s 72 -5.506474 3 C s
101 -4.062606 5 H s 91 2.788455 4 H s
45 -1.920211 2 C py 17 1.743981 1 C pz
73 1.583530 3 C px 111 1.489132 6 H s
14 -1.175652 1 C s 141 -0.782917 9 H s
Vector 18 Occ=0.000000D+00 E= 4.536807D-02
MO Center= 8.2D-01, -1.8D-01, 6.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.862921 9 H s 121 -5.030293 7 H s
131 -4.736391 8 H s 43 4.400992 2 C s
73 -3.587733 3 C px 44 3.206493 2 C px
74 -2.814342 3 C py 45 2.238872 2 C py
72 -1.823328 3 C s 91 1.574377 4 H s
Vector 19 Occ=0.000000D+00 E= 5.512274D-02
MO Center= -8.6D-01, -7.7D-01, -6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.751347 6 H s 131 -3.657417 8 H s
91 -3.196394 4 H s 141 1.816833 9 H s
16 1.661435 1 C py 73 -1.488967 3 C px
44 1.419478 2 C px 43 -1.134741 2 C s
74 -0.935188 3 C py 121 0.882133 7 H s
Vector 20 Occ=0.000000D+00 E= 7.971929D-02
MO Center= -5.6D-01, 8.5D-03, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.143568 1 C s 43 -5.492055 2 C s
15 3.351374 1 C px 121 -2.935614 7 H s
44 2.843505 2 C px 72 2.846350 3 C s
101 2.638181 5 H s 131 -1.970861 8 H s
17 -1.472169 1 C pz 45 1.237607 2 C py
Vector 21 Occ=0.000000D+00 E= 8.857415D-02
MO Center= 4.1D-01, -2.9D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.288630 2 C s 72 -11.743990 3 C s
14 -9.310044 1 C s 45 -5.484550 2 C py
121 4.492458 7 H s 73 3.912416 3 C px
15 -2.981185 1 C px 44 -2.897838 2 C px
91 -2.295187 4 H s 141 -2.256554 9 H s
Vector 22 Occ=0.000000D+00 E= 8.903067D-02
MO Center= -2.4D-01, -2.5D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.854408 2 C s 72 -13.321841 3 C s
14 -6.384235 1 C s 45 -6.091984 2 C py
121 3.441977 7 H s 16 3.301074 1 C py
73 3.144430 3 C px 111 2.998695 6 H s
74 -2.765539 3 C py 91 -2.480904 4 H s
Vector 23 Occ=0.000000D+00 E= 1.020247D-01
MO Center= -4.4D-01, 1.1D+00, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.716551 2 C s 14 -14.260505 1 C s
72 -8.041626 3 C s 73 4.347090 3 C px
44 -4.263830 2 C px 15 -4.084090 1 C px
45 -4.065405 2 C py 141 -3.885048 9 H s
121 3.617083 7 H s 131 3.383406 8 H s
Vector 24 Occ=0.000000D+00 E= 1.142033D-01
MO Center= 3.2D-01, 6.9D-02, 3.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.194216 2 C s 14 10.676459 1 C s
44 6.325276 2 C px 73 -3.345098 3 C px
16 2.410153 1 C py 72 -2.397057 3 C s
15 2.253480 1 C px 141 1.951614 9 H s
46 1.789674 2 C pz 68 -1.463750 3 C s
Vector 25 Occ=0.000000D+00 E= 1.226085D-01
MO Center= -8.5D-01, 5.1D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.067254 1 C s 72 3.265584 3 C s
91 -3.153359 4 H s 111 -3.168448 6 H s
44 3.125072 2 C px 141 -2.380330 9 H s
101 -2.325178 5 H s 43 -1.991026 2 C s
45 1.611297 2 C py 121 -1.480570 7 H s
Vector 26 Occ=0.000000D+00 E= 1.378319D-01
MO Center= 3.5D-01, 4.4D-01, -5.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 5.920268 7 H s 14 5.888575 1 C s
43 -3.822469 2 C s 45 -3.335445 2 C py
111 -3.009811 6 H s 131 -2.323046 8 H s
141 2.088207 9 H s 72 -2.022344 3 C s
39 1.608882 2 C s 73 -1.445028 3 C px
Vector 27 Occ=0.000000D+00 E= 1.383800D-01
MO Center= 2.5D-01, -2.9D-01, 8.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.276915 1 C s 72 -15.418310 3 C s
44 12.801440 2 C px 74 -7.476092 3 C py
15 7.261940 1 C px 43 -4.385048 2 C s
131 -4.250352 8 H s 46 3.086071 2 C pz
101 3.077643 5 H s 16 -2.991499 1 C py
Vector 28 Occ=0.000000D+00 E= 1.425823D-01
MO Center= 3.8D-01, -4.6D-01, -3.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.731451 3 C s 14 -7.794839 1 C s
91 4.235220 4 H s 141 -3.598629 9 H s
44 -3.046109 2 C px 131 -2.877217 8 H s
101 -2.790315 5 H s 17 2.523482 1 C pz
68 -2.183231 3 C s 111 2.007673 6 H s
Vector 29 Occ=0.000000D+00 E= 1.467900D-01
MO Center= 3.8D-01, -9.9D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.444668 1 C s 44 10.327676 2 C px
131 -7.337245 8 H s 74 -6.373789 3 C py
72 -5.742186 3 C s 111 4.886213 6 H s
15 4.494216 1 C px 16 3.705723 1 C py
45 -3.533460 2 C py 43 -2.821760 2 C s
Vector 30 Occ=0.000000D+00 E= 1.595585D-01
MO Center= 5.6D-01, 9.9D-03, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.805320 3 C s 14 -12.192183 1 C s
45 12.100931 2 C py 73 -10.818360 3 C px
141 9.172915 9 H s 121 -8.567402 7 H s
131 -6.478140 8 H s 15 -3.877835 1 C px
101 3.131895 5 H s 16 -2.553482 1 C py
Vector 31 Occ=0.000000D+00 E= 1.652430D-01
MO Center= 9.0D-02, 9.7D-02, 3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.304314 3 C s 43 -38.391977 2 C s
44 -13.746897 2 C px 74 12.159351 3 C py
45 11.490566 2 C py 14 -8.800323 1 C s
111 -6.135570 6 H s 101 5.290317 5 H s
131 4.626333 8 H s 17 -4.448197 1 C pz
Vector 32 Occ=0.000000D+00 E= 1.823679D-01
MO Center= -9.1D-01, 3.1D-01, -7.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.891947 3 C s 45 4.901183 2 C py
111 -4.547133 6 H s 121 -3.954023 7 H s
131 3.959723 8 H s 91 3.569901 4 H s
74 3.059163 3 C py 16 -2.831005 1 C py
90 -2.318986 4 H s 43 -2.274050 2 C s
Vector 33 Occ=0.000000D+00 E= 2.070689D-01
MO Center= -1.5D-01, -1.8D-01, 5.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.983469 1 C s 72 -21.182716 3 C s
44 13.895974 2 C px 15 7.337907 1 C px
74 -6.755916 3 C py 45 -6.455740 2 C py
73 3.717729 3 C px 68 3.378310 3 C s
100 -2.504101 5 H s 141 -2.355302 9 H s
Vector 34 Occ=0.000000D+00 E= 2.103169D-01
MO Center= 5.5D-04, 3.1D-01, -4.7D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.040055 2 C s 14 -8.898671 1 C s
44 -4.866896 2 C px 73 4.184623 3 C px
120 -3.134364 7 H s 131 3.085031 8 H s
130 3.057772 8 H s 141 -2.693990 9 H s
74 2.521969 3 C py 15 -2.316508 1 C px
Vector 35 Occ=0.000000D+00 E= 2.187574D-01
MO Center= 3.7D-01, -9.7D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.895194 2 C s 72 -50.297876 3 C s
14 -29.208771 1 C s 45 -16.841612 2 C py
15 -7.413391 1 C px 73 7.271244 3 C px
74 -7.261112 3 C py 121 6.075029 7 H s
44 -4.286621 2 C px 39 -3.957808 2 C s
Vector 36 Occ=0.000000D+00 E= 2.585331D-01
MO Center= -3.4D-01, 2.7D-01, 5.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.991725 1 C s 44 15.563459 2 C px
72 -10.864980 3 C s 43 -9.261152 2 C s
15 7.260536 1 C px 74 -6.619975 3 C py
121 -6.149507 7 H s 73 -5.447757 3 C px
131 -5.371545 8 H s 141 5.049805 9 H s
Vector 37 Occ=0.000000D+00 E= 2.851741D-01
MO Center= -1.1D+00, 3.0D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.873040 1 C s 72 -11.070512 3 C s
10 8.244989 1 C s 45 -7.273279 2 C py
73 7.189408 3 C px 39 -5.917289 2 C s
100 -5.299234 5 H s 121 5.070053 7 H s
43 -5.018394 2 C s 141 -4.703872 9 H s
Vector 38 Occ=0.000000D+00 E= 3.473430D-01
MO Center= 3.0D-01, -1.6D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.090503 1 C s 43 -15.956695 2 C s
44 13.496918 2 C px 73 -12.314324 3 C px
45 10.408465 2 C py 72 9.441364 3 C s
121 -7.628265 7 H s 131 -7.435597 8 H s
141 7.084170 9 H s 74 -6.358548 3 C py
Vector 39 Occ=0.000000D+00 E= 3.676574D-01
MO Center= 3.7D-01, -4.3D-01, -1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.326766 3 C s 68 -9.069949 3 C s
39 7.821161 2 C s 14 -7.008022 1 C s
44 -6.127922 2 C px 43 -5.194374 2 C s
74 4.871554 3 C py 41 -4.240181 2 C py
70 -3.940944 3 C py 45 3.081094 2 C py
Vector 40 Occ=0.000000D+00 E= 4.074676D-01
MO Center= 1.3D-01, 5.9D-02, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.475748 2 C s 72 -8.085454 3 C s
68 -6.217679 3 C s 45 -5.373609 2 C py
14 -4.788071 1 C s 121 2.899417 7 H s
64 2.347374 3 C s 44 -2.106646 2 C px
73 2.092528 3 C px 15 -1.942444 1 C px
Vector 41 Occ=0.000000D+00 E= 4.296109D-01
MO Center= -4.0D-01, 1.3D-01, -2.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.446322 2 C s 14 -7.978120 1 C s
39 -5.633548 2 C s 73 -4.169339 3 C px
141 3.440386 9 H s 10 -3.244070 1 C s
121 -2.628597 7 H s 35 2.515199 2 C s
45 2.328841 2 C py 130 -2.337052 8 H s
Vector 42 Occ=0.000000D+00 E= 4.401812D-01
MO Center= -2.5D-02, 1.6D-01, 3.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.701615 2 C s 72 -13.116605 3 C s
14 -8.112854 1 C s 10 -6.205106 1 C s
45 -5.007438 2 C py 74 -3.938937 3 C py
90 2.995127 4 H s 121 2.676853 7 H s
120 2.601358 7 H s 131 -2.390134 8 H s
Vector 43 Occ=0.000000D+00 E= 4.635961D-01
MO Center= -4.9D-01, 1.5D-01, -3.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.794715 2 C s 72 -9.221180 3 C s
45 -4.726078 2 C py 68 -4.091749 3 C s
44 3.867442 2 C px 74 -3.845823 3 C py
111 3.513037 6 H s 16 3.108380 1 C py
131 -2.879031 8 H s 39 -2.749913 2 C s
Vector 44 Occ=0.000000D+00 E= 4.739424D-01
MO Center= -5.4D-01, 3.1D-01, 1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.599827 2 C s 39 4.184937 2 C s
16 3.163923 1 C py 45 -2.610677 2 C py
121 2.062384 7 H s 91 -1.964145 4 H s
73 -1.885725 3 C px 120 1.849299 7 H s
111 1.813920 6 H s 72 -1.639995 3 C s
Vector 45 Occ=0.000000D+00 E= 5.073239D-01
MO Center= 2.5D-01, -3.2D-01, -1.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.339817 2 C s 72 -21.326021 3 C s
10 -10.088997 1 C s 45 -6.447540 2 C py
14 -5.577762 1 C s 39 3.590622 2 C s
6 2.986361 1 C s 73 2.831173 3 C px
74 -2.137235 3 C py 130 2.102959 8 H s
Vector 46 Occ=0.000000D+00 E= 5.203811D-01
MO Center= -2.4D-01, -7.1D-02, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.496649 1 C s 72 -5.165046 3 C s
39 -4.243285 2 C s 14 3.761216 1 C s
45 -3.394273 2 C py 6 -2.939335 1 C s
100 -2.469883 5 H s 120 2.383259 7 H s
68 2.166315 3 C s 130 -1.957712 8 H s
Vector 47 Occ=0.000000D+00 E= 5.259301D-01
MO Center= 5.6D-01, 1.5D-01, -1.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.595723 2 C s 68 2.523269 3 C s
14 -2.018263 1 C s 72 -1.991052 3 C s
120 -1.639487 7 H s 10 -1.626519 1 C s
90 1.459732 4 H s 45 1.321885 2 C py
13 1.301873 1 C pz 64 -1.201706 3 C s
Vector 48 Occ=0.000000D+00 E= 5.384805D-01
MO Center= 4.1D-01, -6.2D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.416557 3 C s 68 -11.003501 3 C s
39 8.011810 2 C s 43 -7.673176 2 C s
10 -5.810547 1 C s 64 3.719907 3 C s
44 -3.207359 2 C px 35 -2.884395 2 C s
14 -2.762671 1 C s 121 2.532925 7 H s
Vector 49 Occ=0.000000D+00 E= 5.499899D-01
MO Center= -2.7D-01, 1.9D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.434753 1 C s 43 9.273936 2 C s
72 -7.413663 3 C s 68 -5.240311 3 C s
140 3.151086 9 H s 6 -3.082624 1 C s
100 -2.430777 5 H s 74 -2.310585 3 C py
39 -2.225702 2 C s 14 -2.192416 1 C s
Vector 50 Occ=0.000000D+00 E= 5.598707D-01
MO Center= 1.2D-01, 4.5D-01, 3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.189031 2 C s 14 -8.324762 1 C s
39 -6.879768 2 C s 10 -3.922003 1 C s
44 -3.609132 2 C px 120 2.667971 7 H s
72 -2.562026 3 C s 15 -2.450178 1 C px
100 2.223252 5 H s 73 2.171690 3 C px
Vector 51 Occ=0.000000D+00 E= 5.669723D-01
MO Center= -3.2D-01, 1.9D-01, -4.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.567636 1 C s 68 6.566937 3 C s
72 -6.201100 3 C s 44 5.742282 2 C px
90 -3.000510 4 H s 91 2.857912 4 H s
15 2.414816 1 C px 74 -2.244972 3 C py
121 -2.177014 7 H s 13 -2.049306 1 C pz
Vector 52 Occ=0.000000D+00 E= 5.802363D-01
MO Center= -7.5D-01, -4.6D-01, -2.7D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.382798 2 C s 72 -11.078847 3 C s
10 -8.250329 1 C s 68 4.144855 3 C s
110 4.084209 6 H s 45 -3.428797 2 C py
14 -3.329577 1 C s 39 -2.876291 2 C s
111 -2.542077 6 H s 131 2.536964 8 H s
Vector 53 Occ=0.000000D+00 E= 5.991892D-01
MO Center= -1.4D-01, 8.4D-02, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.983377 2 C s 39 -10.661203 2 C s
72 -10.345912 3 C s 14 -6.682903 1 C s
10 5.342572 1 C s 44 -3.462484 2 C px
15 -3.141234 1 C px 45 -3.132491 2 C py
68 3.040098 3 C s 11 2.747885 1 C px
Vector 54 Occ=0.000000D+00 E= 6.032318D-01
MO Center= 1.7D-01, 9.2D-02, -3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.122511 2 C s 72 -11.009284 3 C s
39 -10.603516 2 C s 10 6.348977 1 C s
45 -4.418501 2 C py 14 -3.576110 1 C s
44 -3.063383 2 C px 15 -2.774435 1 C px
35 2.605313 2 C s 11 2.482727 1 C px
Vector 55 Occ=0.000000D+00 E= 6.461863D-01
MO Center= 3.5D-01, -8.6D-02, 3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.284580 1 C s 39 -4.410151 2 C s
43 3.711683 2 C s 72 -3.639847 3 C s
100 -2.532696 5 H s 14 2.143210 1 C s
13 1.819261 1 C pz 6 -1.747652 1 C s
35 1.367139 2 C s 40 1.300790 2 C px
Vector 56 Occ=0.000000D+00 E= 6.765689D-01
MO Center= 3.6D-01, -2.2D-02, -4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.783522 1 C s 43 -6.611153 2 C s
39 4.522990 2 C s 10 -4.281468 1 C s
44 2.392034 2 C px 72 2.373415 3 C s
73 -1.408645 3 C px 6 1.357893 1 C s
45 1.355811 2 C py 15 1.283008 1 C px
Vector 57 Occ=0.000000D+00 E= 6.882110D-01
MO Center= 9.2D-01, -2.7D-01, 7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.792926 1 C s 43 -12.008542 2 C s
44 10.229166 2 C px 73 -9.436305 3 C px
45 8.269273 2 C py 72 7.416222 3 C s
120 -6.261409 7 H s 130 -5.942651 8 H s
121 -5.721482 7 H s 10 5.330155 1 C s
Vector 58 Occ=0.000000D+00 E= 7.022917D-01
MO Center= -8.3D-01, 2.0D-01, -2.3D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.142683 1 C s 43 -12.337363 2 C s
10 -8.419062 1 C s 44 6.417417 2 C px
39 4.922948 2 C s 15 4.831665 1 C px
72 -4.398934 3 C s 40 -3.953176 2 C px
11 -3.730260 1 C px 100 -2.923536 5 H s
Vector 59 Occ=0.000000D+00 E= 7.226272D-01
MO Center= 7.5D-01, -2.0D-01, 5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.888468 3 C s 43 -20.246112 2 C s
68 -15.440380 3 C s 39 15.004803 2 C s
41 -6.539958 2 C py 45 6.395018 2 C py
74 6.391781 3 C py 70 -6.353958 3 C py
44 -5.860608 2 C px 40 5.126189 2 C px
Vector 60 Occ=0.000000D+00 E= 7.816076D-01
MO Center= 1.9D-01, -1.5D-01, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.988390 2 C s 69 3.388062 3 C px
40 -3.353158 2 C px 73 -2.710599 3 C px
41 -2.575930 2 C py 44 2.251759 2 C px
45 2.208407 2 C py 141 2.209953 9 H s
68 -2.191844 3 C s 121 -2.190961 7 H s
Vector 61 Occ=0.000000D+00 E= 8.031425D-01
MO Center= -3.3D-01, 4.5D-01, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.432368 1 C s 43 -4.068158 2 C s
68 3.692510 3 C s 41 3.648234 2 C py
72 -3.004396 3 C s 10 -2.611494 1 C s
45 -2.341627 2 C py 12 -1.957393 1 C py
119 -1.858374 7 H s 121 1.620425 7 H s
Vector 62 Occ=0.000000D+00 E= 8.725850D-01
MO Center= -9.5D-01, 1.6D-01, -9.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.855235 2 C px 69 -1.862518 3 C px
14 1.540880 1 C s 39 1.381073 2 C s
72 -1.332619 3 C s 41 1.322143 2 C py
70 -1.050041 3 C py 120 -0.876101 7 H s
129 -0.838530 8 H s 119 -0.804507 7 H s
Vector 63 Occ=0.000000D+00 E= 9.173507D-01
MO Center= 1.1D+00, -1.0D+00, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.538687 1 C s 69 3.500879 3 C px
39 2.475120 2 C s 43 -2.486746 2 C s
40 -2.466362 2 C px 44 2.262174 2 C px
70 2.014193 3 C py 139 -1.659043 9 H s
73 -1.505023 3 C px 41 -1.494815 2 C py
Vector 64 Occ=0.000000D+00 E= 9.419519D-01
MO Center= 9.5D-02, -5.3D-02, 4.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -9.252932 2 C s 10 9.074849 1 C s
40 5.168778 2 C px 72 5.065370 3 C s
11 3.287534 1 C px 14 -3.057496 1 C s
41 2.665221 2 C py 69 -2.583911 3 C px
45 2.434505 2 C py 120 -1.984525 7 H s
Vector 65 Occ=0.000000D+00 E= 9.504642D-01
MO Center= -7.2D-02, 3.3D-02, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.028137 3 C s 10 2.844003 1 C s
14 -2.191539 1 C s 40 2.044261 2 C px
41 -1.654853 2 C py 43 1.534683 2 C s
42 1.351725 2 C pz 72 1.316573 3 C s
11 0.995518 1 C px 44 -0.878235 2 C px
Vector 66 Occ=0.000000D+00 E= 9.809799D-01
MO Center= 3.5D-02, 4.6D-01, -2.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.153422 1 C s 43 -1.737509 2 C s
40 -1.385613 2 C px 89 1.307575 4 H s
28 1.233631 1 C dyz 10 1.162801 1 C s
6 -1.155559 1 C s 44 1.118757 2 C px
27 -1.080509 1 C dyy 90 -0.883889 4 H s
Vector 67 Occ=0.000000D+00 E= 1.012950D+00
MO Center= 8.1D-01, -7.4D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.300576 2 C s 10 -2.982358 1 C s
71 1.505526 3 C pz 41 -1.380083 2 C py
72 -1.380472 3 C s 137 -1.230509 8 H pz
42 -1.179530 2 C pz 14 1.162875 1 C s
40 -1.101375 2 C px 11 -0.882223 1 C px
Vector 68 Occ=0.000000D+00 E= 1.041927D+00
MO Center= -6.0D-02, 4.0D-02, -5.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.590479 2 C s 72 4.746841 3 C s
43 -4.513628 2 C s 41 -4.104023 2 C py
68 -3.060182 3 C s 35 -2.348165 2 C s
45 1.803119 2 C py 12 1.741361 1 C py
40 1.731486 2 C px 58 -1.484983 2 C dzz
Vector 69 Occ=0.000000D+00 E= 1.090629D+00
MO Center= -7.2D-01, 9.7D-02, -1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.261138 2 C s 72 -5.563922 3 C s
14 -5.492515 1 C s 68 -4.715426 3 C s
45 -3.125442 2 C py 12 -2.475524 1 C py
35 1.814908 2 C s 16 1.803003 1 C py
10 -1.781794 1 C s 109 -1.763161 6 H s
Vector 70 Occ=0.000000D+00 E= 1.108682D+00
MO Center= -1.3D-01, -5.6D-02, -7.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.605614 2 C s 10 4.271804 1 C s
35 2.184859 2 C s 43 2.115209 2 C s
68 -1.896514 3 C s 13 -1.677248 1 C pz
40 1.476718 2 C px 58 1.414051 2 C dzz
41 1.406508 2 C py 89 -1.370173 4 H s
Vector 71 Occ=0.000000D+00 E= 1.141251D+00
MO Center= -9.4D-02, -1.7D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.064044 1 C s 70 2.585144 3 C py
40 -2.463266 2 C px 41 2.470898 2 C py
72 -2.251147 3 C s 13 2.188472 1 C pz
10 -2.041035 1 C s 45 -2.015199 2 C py
68 1.669830 3 C s 64 1.627763 3 C s
Vector 72 Occ=0.000000D+00 E= 1.160535D+00
MO Center= -5.5D-01, 1.5D-01, -7.9D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.987433 2 C s 14 -5.384414 1 C s
12 3.035436 1 C py 72 -2.850472 3 C s
41 -2.711399 2 C py 13 2.529388 1 C pz
44 -2.391597 2 C px 68 -2.223409 3 C s
70 -1.880628 3 C py 109 1.829016 6 H s
Vector 73 Occ=0.000000D+00 E= 1.190466D+00
MO Center= -6.4D-01, 7.7D-02, 3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.671734 1 C s 43 -5.385392 2 C s
72 4.893521 3 C s 11 3.799940 1 C px
35 -2.286866 2 C s 56 -1.979548 2 C dyy
14 1.856394 1 C s 6 -1.718146 1 C s
27 -1.691738 1 C dyy 39 -1.682098 2 C s
Vector 74 Occ=0.000000D+00 E= 1.198412D+00
MO Center= -4.6D-01, 2.2D-01, -2.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.877106 3 C s 64 -3.967576 3 C s
39 -3.295948 2 C s 82 -2.879198 3 C dxx
85 -2.380391 3 C dyy 35 2.179152 2 C s
87 -2.129376 3 C dzz 11 -1.665751 1 C px
40 1.673635 2 C px 56 1.656642 2 C dyy
Vector 75 Occ=0.000000D+00 E= 1.218549D+00
MO Center= 3.0D-02, 5.4D-02, 7.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.522927 3 C s 10 -3.645580 1 C s
43 -3.052359 2 C s 69 -2.340681 3 C px
6 1.844736 1 C s 26 -1.798238 1 C dxz
41 1.696627 2 C py 64 -1.607532 3 C s
39 -1.485393 2 C s 100 1.491414 5 H s
Vector 76 Occ=0.000000D+00 E= 1.282615D+00
MO Center= 5.6D-01, 2.9D-02, 2.2D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.893965 3 C s 64 -1.729163 3 C s
83 -1.694410 3 C dxy 85 -1.571831 3 C dyy
130 -1.578035 8 H s 72 -1.517373 3 C s
53 -1.418638 2 C dxx 82 -1.323309 3 C dxx
129 1.313131 8 H s 35 -1.302322 2 C s
Vector 77 Occ=0.000000D+00 E= 1.305995D+00
MO Center= -2.4D-01, 3.5D-02, 1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.178504 3 C s 10 -11.023720 1 C s
72 -9.358478 3 C s 43 6.753371 2 C s
40 -6.395443 2 C px 70 4.386851 3 C py
39 -3.944265 2 C s 41 3.649580 2 C py
11 -3.588329 1 C px 29 2.775137 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.315964D+00
MO Center= -3.6D-01, 4.8D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.069334 1 C s 40 5.023907 2 C px
68 -2.483883 3 C s 72 2.251615 3 C s
39 -1.930425 2 C s 43 -1.676275 2 C s
70 -1.417959 3 C py 41 -1.376974 2 C py
27 -1.343416 1 C dyy 14 -1.321021 1 C s
Vector 79 Occ=0.000000D+00 E= 1.376528D+00
MO Center= -3.8D-01, 2.5D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.979501 2 C s 43 -6.029247 2 C s
72 4.436474 3 C s 41 -2.051295 2 C py
10 -1.918198 1 C s 90 1.796478 4 H s
69 1.642254 3 C px 57 1.629156 2 C dyz
45 1.577378 2 C py 54 -1.537562 2 C dxy
Vector 80 Occ=0.000000D+00 E= 1.388325D+00
MO Center= -1.5D-01, 1.9D-01, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.227981 2 C s 43 -13.423506 2 C s
72 9.937149 3 C s 68 -9.298655 3 C s
41 -3.860471 2 C py 35 -3.602230 2 C s
58 -3.145747 2 C dzz 24 -2.805873 1 C dxx
56 -2.814960 2 C dyy 6 -2.618214 1 C s
Vector 81 Occ=0.000000D+00 E= 1.407606D+00
MO Center= -5.5D-01, 1.6D-01, 9.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.246948 3 C s 43 -5.974309 2 C s
68 -2.622650 3 C s 45 2.547274 2 C py
13 -2.153157 1 C pz 109 -2.066503 6 H s
70 -1.989868 3 C py 74 1.948719 3 C py
83 1.782408 3 C dxy 44 -1.681228 2 C px
Vector 82 Occ=0.000000D+00 E= 1.418431D+00
MO Center= 3.8D-01, 7.2D-02, 2.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.775325 2 C s 39 4.712417 2 C s
10 -4.093653 1 C s 72 3.689739 3 C s
68 2.620673 3 C s 129 1.975097 8 H s
140 -1.956329 9 H s 27 1.808848 1 C dyy
83 -1.776573 3 C dxy 139 -1.701177 9 H s
Vector 83 Occ=0.000000D+00 E= 1.443009D+00
MO Center= -7.0D-01, 1.1D-01, -4.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.246165 2 C s 10 4.193271 1 C s
28 4.086789 1 C dyz 72 -3.477623 3 C s
43 3.318235 2 C s 89 3.333850 4 H s
109 -2.679177 6 H s 68 2.648381 3 C s
12 -2.489683 1 C py 57 -2.168183 2 C dyz
Vector 84 Occ=0.000000D+00 E= 1.446723D+00
MO Center= -9.2D-02, 2.0D-02, -3.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.396454 1 C s 39 -7.013260 2 C s
68 4.805816 3 C s 72 -4.102490 3 C s
29 -4.066802 1 C dzz 43 3.939805 2 C s
6 -3.579883 1 C s 44 3.428101 2 C px
41 3.309383 2 C py 99 3.145654 5 H s
Vector 85 Occ=0.000000D+00 E= 1.480319D+00
MO Center= 4.3D-01, -3.2D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.712022 3 C s 10 9.198501 1 C s
39 -7.281353 2 C s 72 -6.789402 3 C s
85 -4.762627 3 C dyy 64 -4.293332 3 C s
35 3.790690 2 C s 6 -3.471579 1 C s
82 -3.077288 3 C dxx 87 -2.932615 3 C dzz
Vector 86 Occ=0.000000D+00 E= 1.508261D+00
MO Center= 6.0D-01, -1.1D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.716817 1 C s 68 7.883792 3 C s
44 5.861786 2 C px 43 -4.867164 2 C s
39 -4.297346 2 C s 130 -3.939098 8 H s
73 -2.950597 3 C px 129 -2.912665 8 H s
121 -2.728520 7 H s 74 -2.604610 3 C py
Vector 87 Occ=0.000000D+00 E= 1.517584D+00
MO Center= 8.9D-03, 2.9D-01, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.026409 2 C s 26 -3.640762 1 C dxz
14 3.191413 1 C s 99 -3.059374 5 H s
43 -2.554459 2 C s 44 2.286735 2 C px
120 -2.220689 7 H s 55 -1.986364 2 C dxz
73 -1.869026 3 C px 107 1.767542 5 H pz
Vector 88 Occ=0.000000D+00 E= 1.537147D+00
MO Center= 5.6D-02, 2.9D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.497256 2 C s 14 -11.047708 1 C s
39 -9.539221 2 C s 72 -6.163046 3 C s
10 -5.284800 1 C s 44 -4.951956 2 C px
45 -4.446093 2 C py 73 4.307432 3 C px
68 3.547043 3 C s 120 3.480662 7 H s
Vector 89 Occ=0.000000D+00 E= 1.547322D+00
MO Center= -3.9D-01, -2.2D-01, -8.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.897479 1 C s 14 5.733119 1 C s
39 -2.961289 2 C s 110 -2.669490 6 H s
83 -2.537745 3 C dxy 100 -2.336743 5 H s
129 2.229730 8 H s 11 -2.118091 1 C px
43 -2.078520 2 C s 70 2.014153 3 C py
Vector 90 Occ=0.000000D+00 E= 1.594742D+00
MO Center= -5.6D-01, 7.5D-02, -4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.195763 1 C s 6 6.162615 1 C s
10 -5.486568 1 C s 27 4.367708 1 C dyy
89 -3.889111 4 H s 72 -3.612820 3 C s
29 3.468372 1 C dzz 39 3.228958 2 C s
139 2.757758 9 H s 24 2.629464 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.704728D+00
MO Center= -3.3D-01, 4.4D-01, 1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.080716 1 C s 54 5.038549 2 C dxy
10 -4.469736 1 C s 25 4.073983 1 C dxy
6 3.819078 1 C s 109 -3.412132 6 H s
27 3.245316 1 C dyy 56 -2.832485 2 C dyy
43 -2.762492 2 C s 68 2.742153 3 C s
Vector 92 Occ=0.000000D+00 E= 1.870427D+00
MO Center= 1.7D-01, -2.1D-02, 4.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.001065 7 H s 56 -7.252286 2 C dyy
82 6.620175 3 C dxx 139 -6.400301 9 H s
54 -5.876237 2 C dxy 10 -5.591278 1 C s
35 -4.094400 2 C s 39 3.177947 2 C s
72 -2.948239 3 C s 64 2.865778 3 C s
Vector 93 Occ=0.000000D+00 E= 1.983604D+00
MO Center= 4.3D-01, -3.6D-02, 5.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.625391 2 C dxx 64 -6.500296 3 C s
129 6.390819 8 H s 43 5.883462 2 C s
85 -5.909580 3 C dyy 6 -5.825641 1 C s
10 5.646742 1 C s 14 -5.581670 1 C s
82 -5.377491 3 C dxx 35 4.802754 2 C s
Vector 94 Occ=0.000000D+00 E= 2.613900D+00
MO Center= -8.9D-01, 4.9D-01, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.440600 2 C s 72 -4.383413 3 C s
89 -3.326363 4 H s 14 -1.503379 1 C s
99 1.507211 5 H s 45 -1.460058 2 C py
39 -1.368906 2 C s 12 1.281459 1 C py
13 -1.263304 1 C pz 88 1.165692 4 H s
Vector 95 Occ=0.000000D+00 E= 2.655708D+00
MO Center= -1.1D+00, -9.8D-02, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.333604 2 C s 68 -3.313158 3 C s
109 3.279809 6 H s 139 -2.275027 9 H s
10 -2.249466 1 C s 43 -2.255503 2 C s
99 -2.238013 5 H s 82 2.109940 3 C dxx
72 2.086065 3 C s 35 -1.955393 2 C s
Vector 96 Occ=0.000000D+00 E= 2.749613D+00
MO Center= 5.5D-01, -1.8D-01, 7.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.423329 7 H s 129 -3.809229 8 H s
39 2.420728 2 C s 35 -2.224602 2 C s
10 -2.184826 1 C s 56 -2.063302 2 C dyy
64 1.921712 3 C s 41 -1.433814 2 C py
82 1.332142 3 C dxx 70 -1.295162 3 C py
Vector 97 Occ=0.000000D+00 E= 2.765717D+00
MO Center= 3.8D-01, 3.6D-02, 5.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.502963 4 H s 43 1.378374 2 C s
38 -1.127940 2 C pz 72 -1.069517 3 C s
67 -0.978233 3 C pz 34 0.904549 2 C pz
68 -0.901017 3 C s 99 0.855178 5 H s
26 0.845277 1 C dxz 14 -0.837428 1 C s
Vector 98 Occ=0.000000D+00 E= 2.817362D+00
MO Center= 8.1D-01, -1.6D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.816414 3 C s 139 4.067050 9 H s
43 -3.488459 2 C s 45 2.597020 2 C py
68 -2.557624 3 C s 14 -2.356918 1 C s
119 2.339086 7 H s 129 2.199743 8 H s
39 2.173277 2 C s 41 -2.092029 2 C py
Vector 99 Occ=0.000000D+00 E= 2.892793D+00
MO Center= 6.7D-01, -3.3D-01, 6.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.439562 3 C s 43 -1.313908 2 C s
67 -1.251113 3 C pz 38 1.234352 2 C pz
109 1.114623 6 H s 139 0.907720 9 H s
63 0.871481 3 C pz 34 -0.832586 2 C pz
12 0.715884 1 C py 41 -0.701849 2 C py
Vector 100 Occ=0.000000D+00 E= 2.960380D+00
MO Center= 4.1D-01, -1.7D-01, 8.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.733415 2 C s 139 -3.325547 9 H s
69 2.993485 3 C px 6 2.725407 1 C s
119 2.698948 7 H s 109 -2.664718 6 H s
41 -2.387552 2 C py 35 -2.349920 2 C s
68 -2.208841 3 C s 99 -2.206053 5 H s
Vector 101 Occ=0.000000D+00 E= 3.017427D+00
MO Center= -5.7D-01, 7.7D-02, -4.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.425123 1 C s 43 -4.225681 2 C s
129 4.094259 8 H s 89 4.057042 4 H s
99 3.820732 5 H s 6 -3.737412 1 C s
64 -3.688629 3 C s 109 3.156170 6 H s
82 -2.621745 3 C dxx 85 -2.495348 3 C dyy
Vector 102 Occ=0.000000D+00 E= 3.106674D+00
MO Center= -3.8D-02, 2.9D-02, -6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.845423 6 H s 12 1.529074 1 C py
89 -1.290496 4 H s 139 1.137582 9 H s
10 1.099447 1 C s 119 -1.055653 7 H s
35 1.001270 2 C s 64 -1.004245 3 C s
54 0.992019 2 C dxy 82 -0.911765 3 C dxx
Vector 103 Occ=0.000000D+00 E= 3.154915D+00
MO Center= -4.4D-01, 6.7D-02, 1.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.031461 5 H s 43 1.691888 2 C s
13 -1.469099 1 C pz 72 -1.364731 3 C s
26 1.220892 1 C dxz 109 -1.221983 6 H s
89 -1.178099 4 H s 39 -0.998536 2 C s
82 0.892245 3 C dxx 9 -0.816924 1 C pz
Vector 104 Occ=0.000000D+00 E= 3.157274D+00
MO Center= 2.2D-01, -1.3D-01, 5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.273001 1 C s 40 2.006057 2 C px
119 -2.007101 7 H s 53 1.726364 2 C dxx
35 1.680254 2 C s 70 -1.622292 3 C py
85 -1.551492 3 C dyy 39 -1.173604 2 C s
36 1.165651 2 C px 99 -1.082168 5 H s
Vector 105 Occ=0.000000D+00 E= 3.168845D+00
MO Center= 5.7D-01, -4.1D-01, 7.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.903331 2 C s 72 -1.616392 3 C s
99 -1.464006 5 H s 10 1.327684 1 C s
64 1.201016 3 C s 139 -1.158290 9 H s
82 1.114578 3 C dxx 39 -0.982443 2 C s
68 -0.946728 3 C s 80 -0.930189 3 C dyz
Vector 106 Occ=0.000000D+00 E= 3.195732D+00
MO Center= 1.4D-01, 2.8D-02, 3.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.862707 1 C s 68 2.511511 3 C s
119 -2.358385 7 H s 40 2.057287 2 C px
64 -1.857327 3 C s 69 -1.621037 3 C px
89 -1.548990 4 H s 41 1.496531 2 C py
139 1.387056 9 H s 53 1.220546 2 C dxx
Vector 107 Occ=0.000000D+00 E= 3.232211D+00
MO Center= -4.6D-01, 2.7D-02, -8.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.564921 3 C s 109 1.873753 6 H s
43 -1.656325 2 C s 25 -1.526238 1 C dxy
14 1.471209 1 C s 41 1.327843 2 C py
69 -1.084008 3 C px 28 -1.070945 1 C dyz
39 -1.072575 2 C s 83 -1.073093 3 C dxy
Vector 108 Occ=0.000000D+00 E= 3.274362D+00
MO Center= 2.8D-02, 6.9D-03, 3.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.939317 3 C s 40 1.730674 2 C px
69 -1.438335 3 C px 10 1.417484 1 C s
83 -1.298517 3 C dxy 119 -1.238917 7 H s
41 1.226049 2 C py 43 -1.036950 2 C s
85 -0.923702 3 C dyy 11 0.827259 1 C px
Vector 109 Occ=0.000000D+00 E= 3.384234D+00
MO Center= 4.6D-01, 1.7D-01, 3.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.239410 1 C s 40 3.380856 2 C px
39 -2.986203 2 C s 72 2.224768 3 C s
85 -1.895822 3 C dyy 129 1.685543 8 H s
45 1.658636 2 C py 120 -1.626535 7 H s
11 1.562424 1 C px 53 1.549529 2 C dxx
Vector 110 Occ=0.000000D+00 E= 3.406230D+00
MO Center= -1.2D-01, -4.5D-02, -1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.442874 1 C s 72 4.025905 3 C s
43 -3.224132 2 C s 40 3.207835 2 C px
11 2.123787 1 C px 68 -2.071459 3 C s
27 -1.402617 1 C dyy 45 1.388423 2 C py
6 -1.377325 1 C s 70 -1.317212 3 C py
Vector 111 Occ=0.000000D+00 E= 3.428487D+00
MO Center= 2.2D-02, 5.9D-02, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.383465 3 C s 72 -3.948265 3 C s
10 -3.162387 1 C s 43 2.509837 2 C s
44 2.125762 2 C px 89 -2.005254 4 H s
6 1.941389 1 C s 11 -1.930896 1 C px
41 1.913689 2 C py 29 1.661378 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.485557D+00
MO Center= -1.3D-02, -1.6D-01, -7.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.000201 9 H s 64 -1.914547 3 C s
65 -1.761646 3 C px 82 -1.678283 3 C dxx
145 -1.616706 9 H px 25 1.556171 1 C dxy
39 1.286718 2 C s 41 -1.223992 2 C py
68 -1.188782 3 C s 129 1.049092 8 H s
Vector 113 Occ=0.000000D+00 E= 3.522237D+00
MO Center= -3.3D-01, 1.5D-01, -5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.146406 6 H s 89 2.035053 4 H s
13 2.013439 1 C pz 129 -1.953715 8 H s
43 1.707672 2 C s 27 -1.661732 1 C dyy
72 -1.665063 3 C s 64 1.591737 3 C s
9 1.538831 1 C pz 6 -1.455295 1 C s
Vector 114 Occ=0.000000D+00 E= 3.558286D+00
MO Center= -3.8D-01, 1.4D-01, -2.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.260241 6 H s 68 -1.948588 3 C s
64 1.695555 3 C s 26 -1.628061 1 C dxz
9 1.610723 1 C pz 39 1.602894 2 C s
129 -1.593822 8 H s 99 -1.537137 5 H s
8 1.515192 1 C py 12 1.379064 1 C py
Vector 115 Occ=0.000000D+00 E= 3.596071D+00
MO Center= -1.3D-01, -1.1D-02, 1.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.915044 5 H s 39 2.536015 2 C s
43 -2.427788 2 C s 9 -2.223252 1 C pz
129 -1.957295 8 H s 66 -1.807795 3 C py
89 -1.721662 4 H s 13 -1.635842 1 C pz
28 -1.443028 1 C dyz 119 -1.391917 7 H s
Vector 116 Occ=0.000000D+00 E= 3.620501D+00
MO Center= -5.5D-01, 2.6D-01, -6.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.998593 4 H s 39 2.670270 2 C s
8 -2.409719 1 C py 28 2.262447 1 C dyz
12 -2.209159 1 C py 109 -2.147093 6 H s
14 2.001890 1 C s 53 1.932092 2 C dxx
119 -1.717199 7 H s 11 -1.575584 1 C px
Vector 117 Occ=0.000000D+00 E= 3.664223D+00
MO Center= -7.5D-02, -9.7D-03, -5.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.570638 8 H s 64 4.398160 3 C s
85 3.684982 3 C dyy 43 3.614681 2 C s
39 -3.314727 2 C s 53 -3.191294 2 C dxx
139 -3.065435 9 H s 14 -2.929430 1 C s
82 2.916653 3 C dxx 119 2.681558 7 H s
Vector 118 Occ=0.000000D+00 E= 3.678551D+00
MO Center= 4.0D-01, -9.8D-02, 4.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.930637 2 C s 109 1.850231 6 H s
64 -1.758111 3 C s 43 -1.632631 2 C s
139 1.477050 9 H s 82 -1.360207 3 C dxx
72 1.153592 3 C s 129 1.119757 8 H s
53 1.095009 2 C dxx 86 1.045887 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.741372D+00
MO Center= -3.8D-01, 2.0D-01, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.158652 2 C dxy 119 -2.587654 7 H s
25 1.995014 1 C dxy 37 1.952338 2 C py
83 -1.426505 3 C dxy 12 1.365799 1 C py
72 -1.143228 3 C s 73 1.001793 3 C px
27 -0.989385 1 C dyy 66 0.983961 3 C py
Vector 120 Occ=0.000000D+00 E= 3.777392D+00
MO Center= 1.8D-01, -7.7D-02, 1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.194005 2 C dxy 83 -3.001570 3 C dxy
68 2.936297 3 C s 14 2.914985 1 C s
41 2.604035 2 C py 44 2.438229 2 C px
139 2.425887 9 H s 70 2.138233 3 C py
129 1.985783 8 H s 39 -1.944301 2 C s
Vector 121 Occ=0.000000D+00 E= 3.814849D+00
MO Center= -4.8D-01, 1.4D-01, -3.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.777936 7 H s 56 -3.279428 2 C dyy
43 -2.638114 2 C s 54 -2.050024 2 C dxy
129 1.924126 8 H s 35 -1.912645 2 C s
39 1.812625 2 C s 72 1.769114 3 C s
82 1.681282 3 C dxx 14 1.557051 1 C s
Vector 122 Occ=0.000000D+00 E= 3.833457D+00
MO Center= -2.7D-01, -9.0D-02, -5.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.785225 9 H s 82 -3.308883 3 C dxx
119 -2.447175 7 H s 56 2.007320 2 C dyy
65 -2.003620 3 C px 54 1.839158 2 C dxy
64 -1.467881 3 C s 145 -1.365605 9 H px
43 -0.929219 2 C s 85 0.850002 3 C dyy
Vector 123 Occ=0.000000D+00 E= 3.936834D+00
MO Center= 9.9D-01, -2.7D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.139618 2 C s 72 -0.895621 3 C s
14 -0.697683 1 C s 124 -0.672352 7 H pz
134 -0.659783 8 H pz 144 -0.647013 9 H pz
55 -0.590662 2 C dxz 137 0.567552 8 H pz
127 0.562215 7 H pz 86 0.518588 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.958497D+00
MO Center= -4.1D-01, 1.7D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.804841 3 C s 39 -1.147679 2 C s
72 0.956651 3 C s 10 -0.944633 1 C s
56 0.897554 2 C dyy 6 0.888426 1 C s
26 -0.853008 1 C dxz 29 0.707301 1 C dzz
99 -0.708859 5 H s 41 0.697847 2 C py
Vector 125 Occ=0.000000D+00 E= 3.973088D+00
MO Center= 1.1D-01, -4.4D-01, 7.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.882446 2 C s 14 -1.483933 1 C s
10 -0.791740 1 C s 53 -0.748691 2 C dxx
143 -0.672921 9 H py 129 -0.582770 8 H s
110 0.555890 6 H s 83 0.551818 3 C dxy
132 -0.518887 8 H px 70 -0.487960 3 C py
Vector 126 Occ=0.000000D+00 E= 3.997613D+00
MO Center= 1.2D+00, -5.9D-01, 2.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.984301 3 C dxz 78 -0.883535 3 C dxz
144 0.859189 9 H pz 147 -0.760833 9 H pz
14 -0.722709 1 C s 68 -0.622931 3 C s
57 -0.479590 2 C dyz 86 0.479318 3 C dyz
134 -0.448887 8 H pz 137 0.440553 8 H pz
Vector 127 Occ=0.000000D+00 E= 4.006935D+00
MO Center= 3.7D-01, -2.6D-02, -7.5D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.318452 3 C s 43 -0.897615 2 C s
124 0.785838 7 H pz 134 -0.687792 8 H pz
127 -0.665812 7 H pz 45 0.637342 2 C py
137 0.571919 8 H pz 51 -0.543103 2 C dyz
57 0.514361 2 C dyz 80 -0.464418 3 C dyz
Vector 128 Occ=0.000000D+00 E= 4.047027D+00
MO Center= -5.2D-01, 3.3D-01, -2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.804487 2 C s 72 -3.507194 3 C s
54 2.143622 2 C dxy 45 -1.802269 2 C py
10 -1.710843 1 C s 14 -1.499029 1 C s
82 -1.484593 3 C dxx 40 -1.443689 2 C px
139 1.350958 9 H s 8 0.954481 1 C py
Vector 129 Occ=0.000000D+00 E= 4.051276D+00
MO Center= -6.3D-01, 2.5D-01, -1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.465617 1 C s 72 -3.443903 3 C s
39 -3.063624 2 C s 68 1.808981 3 C s
119 1.383403 7 H s 45 -1.358552 2 C py
36 -1.344116 2 C px 11 -1.311225 1 C px
27 1.310078 1 C dyy 129 -1.314441 8 H s
Vector 130 Occ=0.000000D+00 E= 4.114877D+00
MO Center= -1.3D+00, 4.2D-01, -4.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.035469 2 C s 13 0.974419 1 C pz
14 -0.884897 1 C s 72 -0.791742 3 C s
94 0.653083 4 H pz 114 0.637432 6 H pz
97 -0.626817 4 H pz 29 -0.605970 1 C dzz
117 -0.608626 6 H pz 56 0.591827 2 C dyy
Vector 131 Occ=0.000000D+00 E= 4.134375D+00
MO Center= -9.7D-01, 7.9D-02, 1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.467963 2 C s 43 -1.091247 2 C s
12 -1.033385 1 C py 64 0.979289 3 C s
72 0.925311 3 C s 10 -0.919785 1 C s
35 -0.900921 2 C s 68 -0.865012 3 C s
56 -0.827731 2 C dyy 106 0.824619 5 H py
Vector 132 Occ=0.000000D+00 E= 4.158461D+00
MO Center= 1.7D-01, 6.7D-02, 8.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.269328 2 C s 119 2.959293 7 H s
10 -2.759255 1 C s 56 -2.679146 2 C dyy
14 1.922062 1 C s 35 -1.869515 2 C s
54 -1.856598 2 C dxy 40 -1.791081 2 C px
82 1.582241 3 C dxx 43 -1.526813 2 C s
Vector 133 Occ=0.000000D+00 E= 4.189342D+00
MO Center= -5.8D-01, 4.3D-02, -4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.084108 3 C s 10 -2.440607 1 C s
72 -1.531012 3 C s 39 -1.468236 2 C s
40 -1.375934 2 C px 11 -1.318627 1 C px
70 1.303021 3 C py 41 1.187352 2 C py
43 1.022805 2 C s 69 -0.837410 3 C px
Vector 134 Occ=0.000000D+00 E= 4.241210D+00
MO Center= 2.0D-01, 3.5D-01, 1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.586092 3 C s 39 -4.816003 2 C s
41 2.478053 2 C py 72 -2.431620 3 C s
53 2.219845 2 C dxx 64 -2.182798 3 C s
43 2.146755 2 C s 85 -2.071207 3 C dyy
35 1.899573 2 C s 70 1.821111 3 C py
Vector 135 Occ=0.000000D+00 E= 4.437543D+00
MO Center= 1.7D-02, 2.8D-02, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.290580 2 C s 14 2.769401 1 C s
139 2.768672 9 H s 68 -2.372333 3 C s
43 -2.284403 2 C s 82 -2.086785 3 C dxx
119 -2.059401 7 H s 129 1.747542 8 H s
54 1.385817 2 C dxy 64 -1.242472 3 C s
Vector 136 Occ=0.000000D+00 E= 4.641827D+00
MO Center= 7.2D-01, -3.5D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.260451 1 C s 43 -3.830899 2 C s
129 -2.399823 8 H s 68 2.104706 3 C s
53 -1.957058 2 C dxx 85 1.951891 3 C dyy
44 1.889813 2 C px 35 -1.835016 2 C s
139 -1.738878 9 H s 6 1.604467 1 C s
Vector 137 Occ=0.000000D+00 E= 4.907513D+00
MO Center= 5.0D-02, 3.5D-01, 2.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.109201 2 C dxx 6 2.026404 1 C s
139 -1.813296 9 H s 10 -1.790627 1 C s
7 1.665699 1 C px 24 1.640055 1 C dxx
36 1.474491 2 C px 64 1.361759 3 C s
82 1.353863 3 C dxx 35 -1.263869 2 C s
Vector 138 Occ=0.000000D+00 E= 5.063626D+00
MO Center= -5.7D-01, 7.1D-02, -6.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.348177 2 C s 72 -1.775841 3 C s
73 1.206158 3 C px 14 -1.154938 1 C s
45 -1.024832 2 C py 22 -0.921099 1 C dyz
44 -0.884334 2 C px 89 -0.846652 4 H s
9 -0.837283 1 C pz 119 0.838283 7 H s
Vector 139 Occ=0.000000D+00 E= 5.064863D+00
MO Center= -6.4D-01, -7.9D-02, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.584386 2 C px 72 -1.521920 3 C s
14 1.225752 1 C s 9 -1.194484 1 C pz
74 -1.011716 3 C py 99 0.852877 5 H s
43 0.825918 2 C s 20 0.779335 1 C dxz
66 0.774101 3 C py 130 -0.739293 8 H s
Vector 140 Occ=0.000000D+00 E= 5.167183D+00
MO Center= -6.3D-01, -1.3D-01, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.107260 2 C dxy 119 -2.472043 7 H s
43 -2.114934 2 C s 66 1.752072 3 C py
37 1.606933 2 C py 139 1.593620 9 H s
72 1.531264 3 C s 8 1.438971 1 C py
82 -1.379987 3 C dxx 56 1.097503 2 C dyy
Vector 141 Occ=0.000000D+00 E= 5.194300D+00
MO Center= 8.4D-01, 5.7D-04, 7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.032505 2 C py 83 -1.754788 3 C dxy
65 -1.745556 3 C px 66 1.713599 3 C py
56 -1.690001 2 C dyy 35 -1.658068 2 C s
43 -1.396483 2 C s 64 1.280842 3 C s
48 1.266139 2 C dxy 39 1.229136 2 C s
Vector 142 Occ=0.000000D+00 E= 8.652467D+00
MO Center= 6.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.357519 3 C s 39 4.663252 2 C s
43 -4.654861 2 C s 35 4.463840 2 C s
68 3.456022 3 C s 14 2.746658 1 C s
76 -2.286882 3 C dxx 79 -2.258880 3 C dyy
81 -2.264406 3 C dzz 47 -2.226993 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.810930D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.032466 1 C s 6 6.632074 1 C s
21 -3.159899 1 C dyy 23 -3.169151 1 C dzz
18 -3.126345 1 C dxx 27 -2.508215 1 C dyy
29 -2.414480 1 C dzz 24 -2.393794 1 C dxx
43 -2.236834 2 C s 2 -1.793066 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949667D+00
MO Center= 6.2D-01, -1.6D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.780775 2 C s 68 -5.912818 3 C s
35 4.389955 2 C s 64 -4.278619 3 C s
43 -3.463706 2 C s 72 3.475832 3 C s
10 -2.322960 1 C s 50 -2.310329 2 C dyy
52 -2.300057 2 C dzz 47 -2.266167 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463857D+01
MO Center= 6.7D-01, -2.5D-01, 8.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.440590 2 C s 39 5.000375 2 C s
64 5.009710 3 C s 68 4.669423 3 C s
35 3.482601 2 C s 60 -3.291204 3 C s
14 3.256710 1 C s 31 -2.861445 2 C s
53 -2.021517 2 C dxx 56 -2.002866 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531126D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.558171 1 C s 6 5.758287 1 C s
2 -4.426977 1 C s 39 -2.973747 2 C s
27 -2.791989 1 C dyy 23 -2.717758 1 C dzz
21 -2.697539 1 C dyy 18 -2.659934 1 C dxx
24 -2.629515 1 C dxx 29 -2.603087 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561283D+01
MO Center= 6.3D-01, -1.4D-01, 7.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.054486 2 C s 68 -6.846188 3 C s
43 -5.100033 2 C s 72 4.626131 3 C s
35 4.181151 2 C s 64 -3.744482 3 C s
31 -3.383472 2 C s 60 3.051514 3 C s
53 -2.459045 2 C dxx 58 -2.294362 2 C dzz
center of mass
--------------
x = 0.05169608 y = -0.00358978 z = 0.00423159
moments of inertia (a.u.)
------------------
69.531678188065 59.729118653953 -19.270477783313
59.729118653953 165.159763347200 9.785947593052
-19.270477783313 9.785947593052 218.397604927353
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.142027 -0.071014 -0.071014 -0.000000
1 0 1 0 0.084721 0.042360 0.042360 -0.000000
1 0 0 1 -0.002829 -0.001414 -0.001414 0.000000
2 2 0 0 -14.597778 -58.024995 -58.024995 101.452211
2 1 1 0 0.033417 17.853521 17.853521 -35.673624
2 1 0 1 0.186319 -5.936040 -5.936040 12.058398
2 0 2 0 -14.241617 -28.889073 -28.889073 43.536528
2 0 1 1 -0.137787 2.994871 2.994871 -6.127530
2 0 0 2 -16.376727 -11.752527 -11.752527 7.128328
Task times cpu: 17.9s wall: 18.1s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17380138 0.38095442 -0.14481896
2 C 6.0000 0.31660363 0.35099342 0.00438304
3 C 6.0000 1.05044963 -0.74514958 0.15598404
4 H 1.0000 -1.49566038 1.24717242 -0.72735196
5 H 1.0000 -1.66024138 0.46196542 0.83071304
6 H 1.0000 -1.54498838 -0.51874558 -0.63496796
7 H 1.0000 0.81608063 1.31517142 -0.00643396
8 H 1.0000 0.60066663 -1.73053358 0.17528504
9 H 1.0000 2.12463163 -0.69581958 0.26946704
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8591554217
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22838
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -151.58222
24 Torsion 3 2 1 5 89.99781
25 Torsion 3 2 1 6 -30.51675
26 Torsion 4 1 2 7 28.97581
27 Torsion 5 1 2 7 -89.44416
28 Torsion 6 1 2 7 150.04128
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17380138 0.38095442 -0.14481896
C 0.31660363 0.35099342 0.00438304
C 1.05044963 -0.74514958 0.15598404
H -1.49566038 1.24717242 -0.72735196
H -1.66024138 0.46196542 0.83071304
H -1.54498838 -0.51874558 -0.63496796
H 0.81608063 1.31517142 -0.00643396
H 0.60066663 -1.73053358 0.17528504
H 2.12463163 -0.69581958 0.26946704
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 103.8
Time prior to 1st pass: 103.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9499166678 -1.89D+02 3.90D-04 8.12D-03 108.0
d= 0,ls=0.0,diis 2 -117.9514345405 -1.52D-03 5.60D-05 5.49D-05 112.2
d= 0,ls=0.0,diis 3 -117.9514501888 -1.56D-05 1.24D-05 3.17D-06 116.5
d= 0,ls=0.0,diis 4 -117.9514501329 5.59D-08 6.72D-06 3.77D-06 120.6
Total DFT energy = -117.951450132949
One electron energy = -297.135615580620
Coulomb energy = 126.834215918624
Exchange-Corr. energy = -18.509205892658
Nuclear repulsion energy = 70.859155421705
Numeric. integr. density = 24.000000847359
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017878D+01
MO Center= 3.2D-01, 3.5D-01, 4.5D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564833 2 C s 31 0.452884 2 C s
39 0.068736 2 C s 43 -0.050382 2 C s
35 0.029990 2 C s 72 0.027736 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016906D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452974 1 C s
10 0.058164 1 C s 6 0.035407 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016271D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564851 3 C s 60 0.452955 3 C s
68 0.058272 3 C s 64 0.036712 3 C s
Vector 4 Occ=2.000000D+00 E=-7.908932D-01
MO Center= 8.0D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343947 2 C s 64 0.256435 3 C s
6 0.253674 1 C s 39 0.137719 2 C s
31 -0.128658 2 C s 68 0.098126 3 C s
60 -0.096643 3 C s 2 -0.093503 1 C s
30 -0.086642 2 C s 10 0.081612 1 C s
Vector 5 Occ=2.000000D+00 E=-6.896586D-01
MO Center= -2.6D-01, 9.3D-03, -2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341198 1 C s 64 -0.307578 3 C s
10 0.149794 1 C s 2 -0.126064 1 C s
68 -0.116571 3 C s 36 -0.111830 2 C px
60 0.110529 3 C s 89 0.086246 4 H s
1 -0.084109 1 C s 32 -0.080115 2 C px
Vector 6 Occ=2.000000D+00 E=-5.574509D-01
MO Center= 3.8D-01, -7.8D-02, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301219 2 C s 64 -0.232997 3 C s
119 0.139300 7 H s 39 0.133506 2 C s
6 -0.130000 1 C s 129 -0.116437 8 H s
66 0.115179 3 C py 118 0.114444 7 H s
68 -0.110123 3 C s 31 -0.101745 2 C s
Vector 7 Occ=2.000000D+00 E=-4.711952D-01
MO Center= 4.6D-01, -3.2D-02, 1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204411 3 C px 139 0.172528 9 H s
37 0.160472 2 C py 61 0.150885 3 C px
8 0.125510 1 C py 138 0.124920 9 H s
119 0.122011 7 H s 33 0.118537 2 C py
89 0.109876 4 H s 69 0.097379 3 C px
Vector 8 Occ=2.000000D+00 E=-4.273641D-01
MO Center= 1.9D-02, -3.6D-01, -1.9D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224661 3 C py 129 -0.182762 8 H s
36 0.172892 2 C px 62 0.165092 3 C py
7 -0.158663 1 C px 128 -0.125539 8 H s
32 0.121369 2 C px 37 -0.119996 2 C py
109 0.120278 6 H s 70 0.115259 3 C py
Vector 9 Occ=2.000000D+00 E=-4.176451D-01
MO Center= -1.2D+00, 3.6D-01, 5.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275903 1 C pz 99 0.222486 5 H s
5 0.196853 1 C pz 13 0.167441 1 C pz
98 0.157129 5 H s 109 -0.124336 6 H s
89 -0.108748 4 H s 38 0.106505 2 C pz
100 0.095372 5 H s 108 -0.086095 6 H s
Vector 10 Occ=2.000000D+00 E=-3.767566D-01
MO Center= -5.0D-01, 2.5D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.222599 1 C py 89 0.195821 4 H s
4 0.159682 1 C py 65 -0.156389 3 C px
12 0.148695 1 C py 109 -0.143703 6 H s
88 0.140950 4 H s 37 -0.127109 2 C py
139 -0.120873 9 H s 61 -0.114430 3 C px
Vector 11 Occ=2.000000D+00 E=-3.488710D-01
MO Center= 3.2D-01, -2.7D-02, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.181167 7 H s 7 0.175438 1 C px
36 -0.166233 2 C px 129 -0.144203 8 H s
139 0.135057 9 H s 37 -0.131670 2 C py
118 -0.132307 7 H s 3 0.121250 1 C px
65 0.117223 3 C px 32 -0.114248 2 C px
Vector 12 Occ=2.000000D+00 E=-2.621449D-01
MO Center= 5.2D-01, -1.9D-01, 9.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274859 3 C pz 38 0.252803 2 C pz
71 0.235939 3 C pz 42 0.212748 2 C pz
63 0.183108 3 C pz 34 0.167390 2 C pz
99 -0.107437 5 H s 100 -0.094971 5 H s
9 -0.082048 1 C pz 98 -0.069675 5 H s
Vector 13 Occ=0.000000D+00 E=-4.634953D-03
MO Center= -5.7D-01, 4.7D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.694864 1 C s 43 -3.453462 2 C s
72 2.292182 3 C s 44 1.689762 2 C px
121 -1.449401 7 H s 101 -1.131569 5 H s
45 1.076107 2 C py 131 -1.053662 8 H s
91 -1.005558 4 H s 111 -0.765005 6 H s
Vector 14 Occ=0.000000D+00 E=-3.374696D-03
MO Center= 4.1D-01, -3.2D-01, -9.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.555067 1 C s 43 -1.525237 2 C s
72 1.523945 3 C s 111 -0.872159 6 H s
46 -0.706476 2 C pz 45 0.657830 2 C py
75 0.657810 3 C pz 121 -0.547215 7 H s
101 0.496659 5 H s 42 -0.387438 2 C pz
Vector 15 Occ=0.000000D+00 E= 1.538237D-02
MO Center= 5.0D-01, 4.1D-01, -1.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.174993 1 C s 121 2.456934 7 H s
72 -2.213801 3 C s 141 1.707013 9 H s
43 -1.433328 2 C s 111 -1.424745 6 H s
45 -1.202346 2 C py 101 -0.932574 5 H s
91 -0.599874 4 H s 131 -0.582783 8 H s
Vector 16 Occ=0.000000D+00 E= 1.732405D-02
MO Center= 4.9D-01, -8.2D-01, -3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.183791 3 C s 43 -2.623025 2 C s
131 -2.419343 8 H s 91 1.541945 4 H s
141 -1.351580 9 H s 121 1.164487 7 H s
15 0.502079 1 C px 74 -0.479976 3 C py
44 0.354136 2 C px 16 -0.347306 1 C py
Vector 17 Occ=0.000000D+00 E= 3.625538D-02
MO Center= -1.5D+00, 8.0D-01, 7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.230752 2 C s 72 -5.673148 3 C s
101 -4.090836 5 H s 91 2.677030 4 H s
45 -1.919776 2 C py 17 1.727647 1 C pz
73 1.682013 3 C px 111 1.624561 6 H s
14 -1.294811 1 C s 141 -0.849850 9 H s
Vector 18 Occ=0.000000D+00 E= 4.547239D-02
MO Center= 8.4D-01, -2.2D-01, 8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.906109 9 H s 121 -4.961626 7 H s
43 4.906737 2 C s 131 -4.826425 8 H s
73 -3.547441 3 C px 44 3.277886 2 C px
74 -2.929532 3 C py 72 -2.327049 3 C s
45 2.052054 2 C py 91 1.519001 4 H s
Vector 19 Occ=0.000000D+00 E= 5.453069D-02
MO Center= -8.4D-01, -6.4D-01, -7.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.500977 6 H s 131 -3.545417 8 H s
91 -3.426254 4 H s 43 -2.522570 2 C s
141 1.727581 9 H s 73 -1.658554 3 C px
16 1.621514 1 C py 72 1.392928 3 C s
44 1.354972 2 C px 14 1.250370 1 C s
Vector 20 Occ=0.000000D+00 E= 7.979206D-02
MO Center= -6.3D-01, -5.4D-02, -8.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.184754 1 C s 15 3.146947 1 C px
44 2.781417 2 C px 101 2.537801 5 H s
121 -2.205003 7 H s 43 -2.068854 2 C s
131 -1.902284 8 H s 17 -1.544840 1 C pz
74 -1.155023 3 C py 46 0.905597 2 C pz
Vector 21 Occ=0.000000D+00 E= 8.841325D-02
MO Center= 1.1D-01, -1.4D-01, 3.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.531843 2 C s 72 -8.813057 3 C s
45 -4.021275 2 C py 14 -3.395452 1 C s
111 2.660641 6 H s 16 2.534508 1 C py
74 -1.994168 3 C py 121 1.962959 7 H s
73 1.751798 3 C px 46 1.531103 2 C pz
Vector 22 Occ=0.000000D+00 E= 8.914405D-02
MO Center= 1.7D-01, -3.2D-01, 1.6D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.933671 2 C s 72 -16.364553 3 C s
14 -12.646539 1 C s 45 -7.615957 2 C py
121 6.013441 7 H s 73 5.210602 3 C px
15 -3.862107 1 C px 44 -3.785917 2 C px
141 -2.928758 9 H s 16 2.889734 1 C py
Vector 23 Occ=0.000000D+00 E= 1.034758D-01
MO Center= -4.5D-01, 1.1D+00, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.721517 2 C s 14 -12.756329 1 C s
72 -7.252482 3 C s 73 3.807130 3 C px
45 -3.668058 2 C py 44 -3.580151 2 C px
15 -3.562115 1 C px 141 -3.500632 9 H s
111 -3.223100 6 H s 131 3.143482 8 H s
Vector 24 Occ=0.000000D+00 E= 1.146626D-01
MO Center= 2.6D-01, 1.3D-01, 6.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.042726 1 C s 43 -9.329806 2 C s
44 6.244565 2 C px 72 -3.825111 3 C s
73 -2.972133 3 C px 16 2.809658 1 C py
15 2.145292 1 C px 45 -2.128121 2 C py
141 1.817190 9 H s 46 1.774858 2 C pz
Vector 25 Occ=0.000000D+00 E= 1.228456D-01
MO Center= -8.5D-01, 4.9D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.587931 1 C s 91 -3.262895 4 H s
111 -3.067680 6 H s 72 2.986367 3 C s
44 2.965233 2 C px 141 -2.449261 9 H s
101 -2.322291 5 H s 43 -1.388962 2 C s
39 -1.349891 2 C s 45 1.265995 2 C py
Vector 26 Occ=0.000000D+00 E= 1.376302D-01
MO Center= 3.6D-01, 4.6D-01, -7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.149729 1 C s 121 5.853167 7 H s
72 -4.443858 3 C s 45 -3.787335 2 C py
43 -3.711383 2 C s 111 -3.066736 6 H s
131 -2.402992 8 H s 141 2.068952 9 H s
74 -1.881207 3 C py 39 1.616527 2 C s
Vector 27 Occ=0.000000D+00 E= 1.386027D-01
MO Center= 2.7D-01, -2.1D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.923861 1 C s 72 -14.430835 3 C s
44 12.284781 2 C px 15 7.101519 1 C px
74 -7.088373 3 C py 43 -4.057350 2 C s
131 -3.968964 8 H s 46 3.426551 2 C pz
101 3.312067 5 H s 121 -2.957815 7 H s
Vector 28 Occ=0.000000D+00 E= 1.419250D-01
MO Center= 3.8D-01, -4.4D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.648148 3 C s 14 -9.582900 1 C s
91 4.281567 4 H s 44 -3.987716 2 C px
141 -3.836128 9 H s 131 -2.749633 8 H s
101 -2.660241 5 H s 17 2.410202 1 C pz
68 -2.202695 3 C s 73 2.198466 3 C px
Vector 29 Occ=0.000000D+00 E= 1.464887D-01
MO Center= 4.2D-01, -9.1D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.855886 1 C s 44 12.298228 2 C px
72 -10.736010 3 C s 74 -7.525047 3 C py
131 -7.435256 8 H s 15 5.303029 1 C px
111 5.178381 6 H s 45 -4.696041 2 C py
16 3.920926 1 C py 91 -2.436906 4 H s
Vector 30 Occ=0.000000D+00 E= 1.593686D-01
MO Center= 6.1D-01, -1.7D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.030244 3 C s 14 -11.717936 1 C s
45 11.300381 2 C py 73 -11.038931 3 C px
141 9.375281 9 H s 121 -8.021624 7 H s
131 -7.167502 8 H s 15 -3.659771 1 C px
101 3.219314 5 H s 17 -2.363929 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.657268D-01
MO Center= 8.8D-02, 9.7D-02, 4.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.496422 3 C s 43 -37.939371 2 C s
44 -12.208269 2 C px 74 11.011133 3 C py
45 9.641461 2 C py 14 -6.883740 1 C s
101 5.303605 5 H s 111 -4.615347 6 H s
17 -4.499474 1 C pz 131 3.458893 8 H s
Vector 32 Occ=0.000000D+00 E= 1.821221D-01
MO Center= -9.2D-01, 2.9D-01, -7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.367701 3 C s 45 6.106729 2 C py
43 -4.967615 2 C s 111 -4.851272 6 H s
121 -4.379491 7 H s 131 3.766690 8 H s
74 3.652929 3 C py 91 3.305065 4 H s
16 -2.974202 1 C py 90 -2.267296 4 H s
Vector 33 Occ=0.000000D+00 E= 2.069957D-01
MO Center= -1.7D-01, -3.2D-01, -2.5D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.141163 3 C s 14 21.753249 1 C s
44 13.338841 2 C px 45 -7.727594 2 C py
74 -7.477992 3 C py 15 6.519234 1 C px
43 3.673857 2 C s 68 3.486626 3 C s
73 2.810376 3 C px 130 -2.531255 8 H s
Vector 34 Occ=0.000000D+00 E= 2.125609D-01
MO Center= 4.7D-02, 4.7D-01, -6.4D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.595147 1 C s 73 4.013493 3 C px
141 -3.307136 9 H s 120 -3.072127 7 H s
39 2.320594 2 C s 140 -2.192544 9 H s
45 2.026367 2 C py 15 1.975938 1 C px
130 1.875202 8 H s 131 1.738043 8 H s
Vector 35 Occ=0.000000D+00 E= 2.177007D-01
MO Center= 3.1D-01, -1.0D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.279227 2 C s 72 -47.549732 3 C s
14 -30.436311 1 C s 45 -15.305319 2 C py
15 -7.893095 1 C px 73 7.884746 3 C px
74 -6.051486 3 C py 44 -5.930265 2 C px
121 5.699413 7 H s 39 -3.509493 2 C s
Vector 36 Occ=0.000000D+00 E= 2.577275D-01
MO Center= -4.3D-01, 2.5D-01, 6.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.432438 1 C s 44 15.614866 2 C px
43 -11.266331 2 C s 72 -9.751812 3 C s
15 7.527364 1 C px 74 -6.459773 3 C py
121 -6.031654 7 H s 73 -5.424933 3 C px
131 -5.392853 8 H s 141 4.898730 9 H s
Vector 37 Occ=0.000000D+00 E= 2.861587D-01
MO Center= -1.0D+00, 3.2D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.591528 1 C s 10 8.239003 1 C s
72 -8.067242 3 C s 43 -7.774132 2 C s
73 7.084954 3 C px 45 -6.900561 2 C py
39 -6.006562 2 C s 121 5.430000 7 H s
100 -5.218288 5 H s 141 -4.930365 9 H s
Vector 38 Occ=0.000000D+00 E= 3.469222D-01
MO Center= 2.9D-01, -1.6D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.408390 1 C s 43 -14.974337 2 C s
44 13.790987 2 C px 73 -12.107996 3 C px
45 9.646744 2 C py 72 7.968773 3 C s
131 -7.550828 8 H s 121 -7.304737 7 H s
141 7.026602 9 H s 74 -6.671326 3 C py
Vector 39 Occ=0.000000D+00 E= 3.649531D-01
MO Center= 3.9D-01, -4.7D-01, -2.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.902550 3 C s 68 -9.136129 3 C s
39 7.899611 2 C s 14 -6.900390 1 C s
44 -6.252418 2 C px 43 -5.838720 2 C s
74 4.949295 3 C py 41 -4.315503 2 C py
70 -3.950299 3 C py 45 3.253708 2 C py
Vector 40 Occ=0.000000D+00 E= 4.084628D-01
MO Center= 1.1D-01, 1.2D-01, 4.8D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.857047 2 C s 72 -8.925257 3 C s
68 -6.163170 3 C s 45 -5.776515 2 C py
14 -4.286574 1 C s 121 3.074762 7 H s
73 2.531691 3 C px 64 2.399411 3 C s
44 -1.916413 2 C px 110 -1.830112 6 H s
Vector 41 Occ=0.000000D+00 E= 4.294794D-01
MO Center= -3.3D-01, 9.3D-02, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.273600 2 C s 14 -8.352412 1 C s
39 -5.708415 2 C s 73 -4.259340 3 C px
141 3.566013 9 H s 10 -3.369336 1 C s
121 -2.621602 7 H s 35 2.587935 2 C s
130 -2.377337 8 H s 100 2.180490 5 H s
Vector 42 Occ=0.000000D+00 E= 4.391523D-01
MO Center= 2.3D-02, 1.7D-01, 1.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -13.209391 3 C s 43 12.611406 2 C s
14 -6.729492 1 C s 10 -6.155550 1 C s
45 -5.099063 2 C py 74 -3.887837 3 C py
90 2.889723 4 H s 121 2.847286 7 H s
120 2.679854 7 H s 131 -2.251999 8 H s
Vector 43 Occ=0.000000D+00 E= 4.613871D-01
MO Center= -7.3D-01, 2.8D-01, -6.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.315636 2 C s 72 -9.253327 3 C s
45 -4.811818 2 C py 68 -4.116165 3 C s
74 -3.455294 3 C py 111 3.393992 6 H s
44 3.352330 2 C px 17 2.950990 1 C pz
16 2.914633 1 C py 131 -2.454116 8 H s
Vector 44 Occ=0.000000D+00 E= 4.771558D-01
MO Center= -4.2D-01, 1.6D-01, 5.8D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.395018 2 C s 39 -3.783441 2 C s
16 -2.908273 1 C py 73 2.290439 3 C px
91 2.121039 4 H s 141 -1.810930 9 H s
120 -1.548797 7 H s 121 -1.527857 7 H s
111 -1.385897 6 H s 140 -1.387285 9 H s
Vector 45 Occ=0.000000D+00 E= 5.048052D-01
MO Center= 3.1D-01, -3.8D-01, 1.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.604794 3 C s 43 21.599056 2 C s
10 -8.464864 1 C s 45 -7.211651 2 C py
14 -5.516077 1 C s 39 2.891309 2 C s
73 2.884482 3 C px 121 2.427445 7 H s
6 2.398121 1 C s 140 2.310247 9 H s
Vector 46 Occ=0.000000D+00 E= 5.222370D-01
MO Center= -1.3D-01, -3.5D-02, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.005578 1 C s 14 5.371295 1 C s
39 -4.531909 2 C s 43 -3.685752 2 C s
6 -3.422351 1 C s 45 -3.065098 2 C py
120 2.985413 7 H s 130 -2.421004 8 H s
100 -2.373343 5 H s 27 -1.997516 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.277929D-01
MO Center= 5.2D-01, 1.3D-01, 4.0D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.007820 2 C s 72 -5.131639 3 C s
68 2.487470 3 C s 14 -1.752165 1 C s
13 1.587629 1 C pz 90 1.422425 4 H s
64 -1.262624 3 C s 120 -1.222199 7 H s
100 -1.128795 5 H s 73 1.024514 3 C px
Vector 48 Occ=0.000000D+00 E= 5.388977D-01
MO Center= 4.4D-01, -6.6D-01, 1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.339774 3 C s 68 -11.176048 3 C s
39 7.757893 2 C s 43 -7.562019 2 C s
10 -6.090494 1 C s 64 3.864535 3 C s
44 -3.098392 2 C px 14 -2.897473 1 C s
35 -2.865815 2 C s 121 2.465595 7 H s
Vector 49 Occ=0.000000D+00 E= 5.497478D-01
MO Center= -4.2D-01, 2.0D-01, 1.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.006177 1 C s 43 6.904900 2 C s
72 -5.107463 3 C s 68 -5.049287 3 C s
6 -3.246316 1 C s 140 2.963211 9 H s
100 -2.423794 5 H s 90 -2.083851 4 H s
39 -2.045297 2 C s 24 -2.026171 1 C dxx
Vector 50 Occ=0.000000D+00 E= 5.597644D-01
MO Center= 2.8D-01, 4.5D-01, 2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.274496 2 C s 14 -7.827195 1 C s
39 -7.475359 2 C s 72 -4.060008 3 C s
10 -3.728655 1 C s 44 -3.120073 2 C px
120 2.703498 7 H s 73 2.319021 3 C px
15 -2.300967 1 C px 131 2.180645 8 H s
Vector 51 Occ=0.000000D+00 E= 5.681890D-01
MO Center= -4.3D-01, 2.6D-01, -4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.456580 1 C s 68 7.172367 3 C s
72 -6.138507 3 C s 44 5.681642 2 C px
90 -3.097319 4 H s 91 3.016330 4 H s
12 2.440093 1 C py 15 2.306308 1 C px
39 -2.286696 2 C s 121 -2.294424 7 H s
Vector 52 Occ=0.000000D+00 E= 5.788051D-01
MO Center= -8.5D-01, -4.0D-01, -3.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.580521 2 C s 72 -9.773905 3 C s
10 -7.561040 1 C s 110 3.930397 6 H s
68 3.560650 3 C s 14 -3.429634 1 C s
45 -2.976921 2 C py 111 -2.763058 6 H s
39 -2.721577 2 C s 131 2.460876 8 H s
Vector 53 Occ=0.000000D+00 E= 5.989331D-01
MO Center= -1.6D-01, 5.9D-02, 3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.314496 2 C s 39 -11.781602 2 C s
72 -10.747889 3 C s 14 -7.555690 1 C s
10 6.113084 1 C s 44 -4.187753 2 C px
15 -3.546965 1 C px 45 -3.415440 2 C py
68 3.134292 3 C s 11 3.057348 1 C px
Vector 54 Occ=0.000000D+00 E= 6.028860D-01
MO Center= 2.9D-01, 5.7D-02, -3.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.838992 2 C s 39 -9.129231 2 C s
72 -8.429792 3 C s 10 5.720726 1 C s
45 -3.744933 2 C py 44 -2.897002 2 C px
14 -2.839112 1 C s 15 -2.431071 1 C px
35 2.243877 2 C s 121 2.238680 7 H s
Vector 55 Occ=0.000000D+00 E= 6.459684D-01
MO Center= 3.4D-01, -1.5D-01, 3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.886542 1 C s 39 -4.881552 2 C s
43 3.720136 2 C s 72 -3.674885 3 C s
100 -2.576878 5 H s 14 2.283617 1 C s
6 -1.908647 1 C s 13 1.752025 1 C pz
35 1.499196 2 C s 40 1.433746 2 C px
Vector 56 Occ=0.000000D+00 E= 6.775216D-01
MO Center= 2.6D-01, 3.4D-02, -7.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.479193 1 C s 43 -7.785974 2 C s
39 5.212614 2 C s 10 -5.004367 1 C s
72 2.421017 3 C s 44 2.327611 2 C px
15 1.575560 1 C px 6 1.505143 1 C s
68 -1.190408 3 C s 11 -1.171114 1 C px
Vector 57 Occ=0.000000D+00 E= 6.878452D-01
MO Center= 9.4D-01, -2.7D-01, 8.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.670846 1 C s 43 -11.052623 2 C s
44 10.137220 2 C px 73 -9.538479 3 C px
45 8.076832 2 C py 72 7.045176 3 C s
120 -6.255889 7 H s 130 -5.998033 8 H s
121 -5.661125 7 H s 10 5.238742 1 C s
Vector 58 Occ=0.000000D+00 E= 7.014899D-01
MO Center= -7.5D-01, 1.7D-01, 8.2D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.197522 1 C s 43 -12.927933 2 C s
10 -7.605698 1 C s 44 6.658960 2 C px
39 4.888324 2 C s 15 4.820164 1 C px
40 -3.732815 2 C px 72 -3.632380 3 C s
11 -3.566532 1 C px 100 -2.883275 5 H s
Vector 59 Occ=0.000000D+00 E= 7.219916D-01
MO Center= 7.5D-01, -2.0D-01, 5.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.492874 3 C s 43 -19.731001 2 C s
68 -15.298004 3 C s 39 14.665965 2 C s
41 -6.404222 2 C py 70 -6.268488 3 C py
74 6.280676 3 C py 45 6.095914 2 C py
44 -5.853214 2 C px 40 5.098632 2 C px
Vector 60 Occ=0.000000D+00 E= 7.789797D-01
MO Center= 1.9D-01, -1.5D-01, -6.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -3.381061 2 C px 69 3.312358 3 C px
39 3.144836 2 C s 73 -2.580346 3 C px
44 2.336410 2 C px 141 2.206429 9 H s
131 -2.148570 8 H s 41 -2.096755 2 C py
121 -2.071055 7 H s 45 1.887399 2 C py
Vector 61 Occ=0.000000D+00 E= 8.110529D-01
MO Center= -3.9D-01, 4.9D-01, -1.7D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.926294 1 C s 68 4.109185 3 C s
41 3.763756 2 C py 43 -3.727094 2 C s
72 -2.952810 3 C s 10 -2.627925 1 C s
45 -2.369207 2 C py 12 -1.863900 1 C py
119 -1.843969 7 H s 121 1.693874 7 H s
Vector 62 Occ=0.000000D+00 E= 8.749426D-01
MO Center= -8.8D-01, 1.4D-01, -9.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.977013 2 C s 14 1.767234 1 C s
69 -1.765406 3 C px 40 1.707097 2 C px
72 -1.535920 3 C s 41 1.322720 2 C py
70 -1.069642 3 C py 129 -0.833183 8 H s
119 -0.824791 7 H s 120 -0.810440 7 H s
Vector 63 Occ=0.000000D+00 E= 9.171845D-01
MO Center= 1.1D+00, -1.0D+00, 1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.595129 1 C s 69 3.454048 3 C px
39 2.505067 2 C s 40 -2.218403 2 C px
43 -2.169283 2 C s 44 2.047360 2 C px
70 1.971864 3 C py 139 -1.669999 9 H s
73 -1.615476 3 C px 129 1.520731 8 H s
Vector 64 Occ=0.000000D+00 E= 9.405770D-01
MO Center= -1.7D-04, -5.0D-02, 2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.206228 2 C s 10 -9.089563 1 C s
40 -5.007596 2 C px 72 -4.561978 3 C s
14 3.603854 1 C s 11 -3.345143 1 C px
41 -3.170835 2 C py 69 2.764451 3 C px
35 -2.266067 2 C s 68 -2.228113 3 C s
Vector 65 Occ=0.000000D+00 E= 9.532556D-01
MO Center= -2.0D-01, 8.7D-02, 8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.923756 3 C s 10 2.893191 1 C s
41 -1.931593 2 C py 42 1.524254 2 C pz
40 1.328903 2 C px 72 1.183945 3 C s
14 -0.957490 1 C s 43 0.783440 2 C s
129 0.775122 8 H s 86 -0.757100 3 C dyz
Vector 66 Occ=0.000000D+00 E= 9.761495D-01
MO Center= 1.7D-01, 3.7D-01, 6.4D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.825756 1 C s 43 -2.491336 2 C s
40 -1.944264 2 C px 68 1.421505 3 C s
89 1.389313 4 H s 44 1.376391 2 C px
28 1.261622 1 C dyz 6 -1.001255 1 C s
27 -0.992783 1 C dyy 11 -0.972484 1 C px
Vector 67 Occ=0.000000D+00 E= 1.012661D+00
MO Center= 7.9D-01, -7.3D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.645017 2 C s 10 -2.723564 1 C s
41 -1.780585 2 C py 71 1.487650 3 C pz
137 -1.206635 8 H pz 14 1.140101 1 C s
42 -1.056979 2 C pz 68 -1.031472 3 C s
12 0.992225 1 C py 35 -0.992171 2 C s
Vector 68 Occ=0.000000D+00 E= 1.036837D+00
MO Center= -4.1D-02, 5.3D-02, -2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.433266 3 C s 39 4.719994 2 C s
43 -4.682619 2 C s 41 -3.636973 2 C py
68 -3.000127 3 C s 40 2.640207 2 C px
45 2.058508 2 C py 35 -1.833631 2 C s
12 1.733236 1 C py 89 -1.437485 4 H s
Vector 69 Occ=0.000000D+00 E= 1.089004D+00
MO Center= -6.1D-01, 8.8D-02, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.392300 2 C s 14 -5.586411 1 C s
68 -5.424900 3 C s 72 -5.364008 3 C s
45 -2.939396 2 C py 12 -2.161988 1 C py
35 1.995081 2 C s 70 -1.815453 3 C py
109 -1.618010 6 H s 16 1.530420 1 C py
Vector 70 Occ=0.000000D+00 E= 1.111834D+00
MO Center= -1.1D-01, -3.6D-02, -6.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.577699 2 C s 10 -4.130960 1 C s
35 -2.005861 2 C s 41 -1.600560 2 C py
43 -1.607525 2 C s 13 1.576674 1 C pz
68 1.543865 3 C s 6 1.364332 1 C s
58 -1.307988 2 C dzz 87 -1.312304 3 C dzz
Vector 71 Occ=0.000000D+00 E= 1.141909D+00
MO Center= -2.1D-01, -6.7D-02, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.163268 3 C s 13 -2.579386 1 C pz
45 2.314588 2 C py 41 -2.194894 2 C py
40 2.179769 2 C px 10 2.155056 1 C s
70 -2.134082 3 C py 14 -2.073500 1 C s
64 -1.681139 3 C s 42 1.652624 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.163419D+00
MO Center= -4.8D-01, 1.0D-01, -1.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.747545 2 C s 14 5.703800 1 C s
12 -3.138267 1 C py 41 2.952712 2 C py
44 2.584628 2 C px 13 -2.279693 1 C pz
72 2.278219 3 C s 70 2.024486 3 C py
68 1.928546 3 C s 109 -1.909613 6 H s
Vector 73 Occ=0.000000D+00 E= 1.188474D+00
MO Center= -3.0D-01, 3.0D-02, 1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.749086 1 C s 43 -4.818454 2 C s
68 4.510706 3 C s 72 3.800093 3 C s
39 -3.109879 2 C s 40 2.457516 2 C px
12 -2.259926 1 C py 14 2.026976 1 C s
11 1.755263 1 C px 64 -1.715979 3 C s
Vector 74 Occ=0.000000D+00 E= 1.199831D+00
MO Center= -8.8D-01, 2.5D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.041620 3 C s 11 -3.875733 1 C px
64 -3.835360 3 C s 10 -3.684606 1 C s
72 -3.280073 3 C s 35 3.129307 2 C s
43 2.968440 2 C s 82 -2.634702 3 C dxx
56 2.582999 2 C dyy 85 -2.483208 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.221855D+00
MO Center= 6.3D-02, 5.3D-02, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.836314 3 C s 10 -4.341200 1 C s
43 -3.317135 2 C s 69 -2.197788 3 C px
6 1.998056 1 C s 26 -1.731118 1 C dxz
41 1.669384 2 C py 29 1.508928 1 C dzz
140 1.509107 9 H s 100 1.494922 5 H s
Vector 76 Occ=0.000000D+00 E= 1.285748D+00
MO Center= 5.7D-01, 1.9D-02, 1.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.837714 3 C s 83 -1.685497 3 C dxy
130 -1.567392 8 H s 53 -1.519168 2 C dxx
85 -1.410163 3 C dyy 35 -1.397901 2 C s
64 -1.369662 3 C s 72 -1.328639 3 C s
129 1.332534 8 H s 74 -1.205105 3 C py
Vector 77 Occ=0.000000D+00 E= 1.307825D+00
MO Center= -2.6D-01, 5.9D-02, 1.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -12.609460 3 C s 10 11.672723 1 C s
72 9.709759 3 C s 43 -7.113240 2 C s
40 6.923232 2 C px 70 -4.713969 3 C py
41 -3.895289 2 C py 39 3.846594 2 C s
11 3.424357 1 C px 29 -2.827087 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.320687D+00
MO Center= -3.5D-01, 3.8D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.136938 1 C s 40 4.177960 2 C px
39 -2.499391 2 C s 14 -1.553964 1 C s
27 -1.436285 1 C dyy 86 1.312159 3 C dyz
57 1.234904 2 C dyz 55 -1.145393 2 C dxz
69 -1.118155 3 C px 70 -1.098317 3 C py
Vector 79 Occ=0.000000D+00 E= 1.370132D+00
MO Center= -3.7D-01, 2.7D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.790125 2 C s 43 -4.649137 2 C s
72 3.101048 3 C s 10 -2.613707 1 C s
90 1.799010 4 H s 54 -1.647316 2 C dxy
57 1.646496 2 C dyz 64 -1.642274 3 C s
82 -1.638598 3 C dxx 41 -1.439083 2 C py
Vector 80 Occ=0.000000D+00 E= 1.387902D+00
MO Center= -1.4D-01, 1.8D-01, -1.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.895207 2 C s 43 -13.103765 2 C s
72 9.746448 3 C s 68 -9.492703 3 C s
41 -3.902290 2 C py 35 -3.490310 2 C s
58 -3.075633 2 C dzz 24 -2.872319 1 C dxx
6 -2.721753 1 C s 70 -2.715472 3 C py
Vector 81 Occ=0.000000D+00 E= 1.403863D+00
MO Center= -6.1D-01, 2.0D-01, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.735543 3 C s 43 -5.218996 2 C s
68 -2.575500 3 C s 45 2.421314 2 C py
13 -2.154893 1 C pz 109 -1.869211 6 H s
27 1.839525 1 C dyy 6 1.733716 1 C s
83 1.683960 3 C dxy 70 -1.668447 3 C py
Vector 82 Occ=0.000000D+00 E= 1.419422D+00
MO Center= 3.8D-01, 6.2D-02, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.503721 2 C s 43 -6.408507 2 C s
72 5.043740 3 C s 10 -3.725243 1 C s
140 -1.981922 9 H s 129 1.969985 8 H s
89 -1.939306 4 H s 83 -1.882728 3 C dxy
139 -1.753502 9 H s 69 1.690720 3 C px
Vector 83 Occ=0.000000D+00 E= 1.441970D+00
MO Center= -7.4D-01, 1.3D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.689934 1 C s 39 -5.519354 2 C s
68 3.955203 3 C s 72 -3.688967 3 C s
28 3.640416 1 C dyz 43 3.493042 2 C s
29 -2.972323 1 C dzz 6 -2.783450 1 C s
89 2.712134 4 H s 109 -2.671789 6 H s
Vector 84 Occ=0.000000D+00 E= 1.448256D+00
MO Center= 6.4D-02, 6.4D-02, -2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.735747 2 C s 10 5.501724 1 C s
41 3.687911 2 C py 68 3.614151 3 C s
44 3.581073 2 C px 29 -3.195974 1 C dzz
43 2.990727 2 C s 72 -2.979796 3 C s
69 -2.849430 3 C px 74 -2.682717 3 C py
Vector 85 Occ=0.000000D+00 E= 1.481217D+00
MO Center= 4.1D-01, -2.9D-01, 9.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.496274 3 C s 10 9.325019 1 C s
39 -7.593944 2 C s 72 -6.478965 3 C s
85 -4.747764 3 C dyy 64 -4.315631 3 C s
35 3.830792 2 C s 6 -3.554225 1 C s
82 -3.079557 3 C dxx 43 2.864189 2 C s
Vector 86 Occ=0.000000D+00 E= 1.507948D+00
MO Center= 5.7D-01, -1.0D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.814134 1 C s 68 8.034654 3 C s
44 5.851173 2 C px 43 -4.646403 2 C s
39 -4.474570 2 C s 130 -3.901764 8 H s
73 -2.864155 3 C px 129 -2.861769 8 H s
121 -2.703170 7 H s 74 -2.602112 3 C py
Vector 87 Occ=0.000000D+00 E= 1.517936D+00
MO Center= -4.6D-02, 2.5D-01, 1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.923787 2 C s 26 -3.635878 1 C dxz
14 3.424579 1 C s 99 -3.113572 5 H s
43 -2.547178 2 C s 44 2.218380 2 C px
120 -2.048655 7 H s 55 -1.911683 2 C dxz
107 1.850378 5 H pz 73 -1.697348 3 C px
Vector 88 Occ=0.000000D+00 E= 1.535971D+00
MO Center= -6.2D-02, 2.3D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.563199 2 C s 14 -11.297892 1 C s
39 -9.176582 2 C s 72 -5.917092 3 C s
10 -5.853976 1 C s 44 -4.929687 2 C px
73 4.115899 3 C px 45 -4.084407 2 C py
68 3.376899 3 C s 120 3.182418 7 H s
Vector 89 Occ=0.000000D+00 E= 1.546605D+00
MO Center= -3.1D-01, -1.8D-01, -1.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.717229 1 C s 14 4.910628 1 C s
39 -4.133536 2 C s 110 -2.585370 6 H s
83 -2.492994 3 C dxy 73 2.430314 3 C px
100 -2.371538 5 H s 45 -2.171216 2 C py
70 2.161288 3 C py 11 -2.129405 1 C px
Vector 90 Occ=0.000000D+00 E= 1.597105D+00
MO Center= -4.8D-01, 5.4D-02, -3.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.071978 1 C s 10 -5.680043 1 C s
14 5.625990 1 C s 27 4.322177 1 C dyy
39 4.312323 2 C s 89 -3.936085 4 H s
29 3.450889 1 C dzz 139 2.932257 9 H s
68 -2.850108 3 C s 24 2.632176 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.700026D+00
MO Center= -3.5D-01, 4.0D-01, 1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.300161 1 C s 54 4.959027 2 C dxy
10 -4.528416 1 C s 6 4.022239 1 C s
25 3.935255 1 C dxy 27 3.360509 1 C dyy
68 3.296182 3 C s 109 -3.309147 6 H s
72 -2.975297 3 C s 56 -2.787445 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.875026D+00
MO Center= 1.7D-01, -4.3D-02, 4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.138800 7 H s 56 -7.367073 2 C dyy
82 6.703426 3 C dxx 139 -6.461724 9 H s
54 -5.997821 2 C dxy 10 -5.376253 1 C s
35 -4.221062 2 C s 39 3.660586 2 C s
64 2.958681 3 C s 68 -2.773320 3 C s
Vector 93 Occ=0.000000D+00 E= 1.979166D+00
MO Center= 4.4D-01, -3.7D-02, 5.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.620651 2 C dxx 64 -6.450999 3 C s
129 6.407684 8 H s 43 5.915153 2 C s
85 -5.909950 3 C dyy 6 -5.709620 1 C s
10 5.490935 1 C s 14 -5.352877 1 C s
82 -5.302353 3 C dxx 35 4.758895 2 C s
Vector 94 Occ=0.000000D+00 E= 2.625409D+00
MO Center= -8.7D-01, 4.8D-01, -2.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.490046 2 C s 72 -4.222791 3 C s
89 -3.522128 4 H s 14 -1.786829 1 C s
12 1.685843 1 C py 119 1.404051 7 H s
45 -1.395082 2 C py 109 1.383232 6 H s
88 1.189145 4 H s 91 1.053906 4 H s
Vector 95 Occ=0.000000D+00 E= 2.645015D+00
MO Center= -1.1D+00, -2.9D-02, -6.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.188877 2 C s 43 -3.072127 2 C s
68 -3.042721 3 C s 109 2.998914 6 H s
72 2.673849 3 C s 99 -2.464297 5 H s
139 -1.935846 9 H s 10 -1.893814 1 C s
82 1.867968 3 C dxx 56 -1.810088 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.746798D+00
MO Center= 4.8D-01, -2.1D-01, 9.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.183142 7 H s 129 -3.846111 8 H s
10 -2.489650 1 C s 39 2.342674 2 C s
35 -2.092161 2 C s 56 -1.918006 2 C dyy
64 1.925596 3 C s 14 1.769573 1 C s
82 1.367522 3 C dxx 41 -1.307974 2 C py
Vector 97 Occ=0.000000D+00 E= 2.766741D+00
MO Center= 4.0D-01, 3.2D-02, 3.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.446794 4 H s 43 1.406913 2 C s
38 -1.145799 2 C pz 14 -1.040239 1 C s
67 -0.990679 3 C pz 72 -0.986401 3 C s
34 0.914976 2 C pz 68 -0.893498 3 C s
26 0.856039 1 C dxz 63 0.806382 3 C pz
Vector 98 Occ=0.000000D+00 E= 2.821522D+00
MO Center= 9.8D-01, -1.8D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.698047 3 C s 139 4.300270 9 H s
43 -3.745932 2 C s 45 2.601173 2 C py
119 2.463448 7 H s 68 -2.416296 3 C s
39 2.150782 2 C s 41 -2.094872 2 C py
129 1.983074 8 H s 64 -1.853299 3 C s
Vector 99 Occ=0.000000D+00 E= 2.891211D+00
MO Center= 6.5D-01, -3.3D-01, 5.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.484377 3 C s 43 1.379963 2 C s
109 -1.269062 6 H s 67 1.247814 3 C pz
38 -1.219469 2 C pz 139 -0.983757 9 H s
63 -0.867607 3 C pz 34 0.825419 2 C pz
12 -0.757475 1 C py 129 -0.734875 8 H s
Vector 100 Occ=0.000000D+00 E= 2.967964D+00
MO Center= 4.5D-01, -1.3D-01, 6.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.238543 2 C s 69 3.158094 3 C px
41 -2.821527 2 C py 119 2.817745 7 H s
139 -2.782122 9 H s 68 -2.281947 3 C s
109 -2.203947 6 H s 35 -2.158260 2 C s
6 2.147291 1 C s 53 -1.849716 2 C dxx
Vector 101 Occ=0.000000D+00 E= 3.011509D+00
MO Center= -7.2D-01, 6.9D-02, -3.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.618689 1 C s 89 4.265304 4 H s
99 4.188525 5 H s 6 -4.137058 1 C s
129 3.939635 8 H s 43 -3.855066 2 C s
64 -3.749445 3 C s 109 3.581872 6 H s
82 -2.624856 3 C dxx 139 2.424784 9 H s
Vector 102 Occ=0.000000D+00 E= 3.105020D+00
MO Center= -7.6D-03, -1.9D-02, -6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.116221 6 H s 12 1.565235 1 C py
139 1.180585 9 H s 64 -1.142122 3 C s
119 -1.117233 7 H s 35 1.028404 2 C s
10 0.997965 1 C s 82 -1.002357 3 C dxx
54 0.991538 2 C dxy 89 -0.989120 4 H s
Vector 103 Occ=0.000000D+00 E= 3.151657D+00
MO Center= -2.1D-01, -3.4D-02, 1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.990033 1 C s 43 1.929127 2 C s
39 -1.650755 2 C s 72 -1.518831 3 C s
99 1.481463 5 H s 40 1.417730 2 C px
89 -1.209232 4 H s 13 -1.135706 1 C pz
119 -1.017235 7 H s 85 -0.995091 3 C dyy
Vector 104 Occ=0.000000D+00 E= 3.158581D+00
MO Center= -1.7D-02, -1.2D-03, 2.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.765549 1 C s 119 -1.915229 7 H s
53 1.877524 2 C dxx 35 1.672079 2 C s
40 1.630859 2 C px 85 -1.524050 3 C dyy
70 -1.438985 3 C py 72 1.355129 3 C s
99 -1.328039 5 H s 36 1.072685 2 C px
Vector 105 Occ=0.000000D+00 E= 3.168797D+00
MO Center= 5.2D-01, -3.9D-01, 7.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.858918 5 H s 43 -1.323572 2 C s
10 -1.286443 1 C s 72 1.201126 3 C s
26 1.133064 1 C dxz 13 -1.058535 1 C pz
80 1.013312 3 C dyz 78 0.847047 3 C dxz
139 0.784581 9 H s 64 -0.763998 3 C s
Vector 106 Occ=0.000000D+00 E= 3.194116D+00
MO Center= 2.2D-01, 5.6D-03, 3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.791265 3 C s 10 2.490241 1 C s
119 -2.331235 7 H s 64 -2.139407 3 C s
40 1.779089 2 C px 139 1.645062 9 H s
69 -1.599440 3 C px 89 -1.513371 4 H s
41 1.343364 2 C py 82 -1.341845 3 C dxx
Vector 107 Occ=0.000000D+00 E= 3.229510D+00
MO Center= -4.7D-01, 2.7D-02, -7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.269871 3 C s 109 1.878943 6 H s
25 -1.380912 1 C dxy 43 -1.349463 2 C s
14 1.248382 1 C s 41 1.205871 2 C py
28 -1.131236 1 C dyz 83 -1.033089 3 C dxy
69 -0.980093 3 C px 39 -0.968243 2 C s
Vector 108 Occ=0.000000D+00 E= 3.287695D+00
MO Center= 2.6D-02, 3.1D-02, 3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.787326 3 C s 40 1.769740 2 C px
10 1.444473 1 C s 69 -1.447414 3 C px
119 -1.318788 7 H s 83 -1.286789 3 C dxy
41 1.132436 2 C py 43 -1.107148 2 C s
85 -0.913427 3 C dyy 11 0.869378 1 C px
Vector 109 Occ=0.000000D+00 E= 3.382274D+00
MO Center= 4.6D-01, 2.1D-01, 3.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.720001 1 C s 40 3.114024 2 C px
39 -2.952505 2 C s 85 -1.938218 3 C dyy
72 1.884739 3 C s 129 1.724077 8 H s
120 -1.606988 7 H s 45 1.578641 2 C py
53 1.559295 2 C dxx 35 1.533932 2 C s
Vector 110 Occ=0.000000D+00 E= 3.405585D+00
MO Center= -1.1D-01, -6.0D-02, -4.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.429516 1 C s 72 3.842594 3 C s
40 3.187076 2 C px 43 -3.173226 2 C s
11 2.026799 1 C px 68 -1.850818 3 C s
45 1.370189 2 C py 27 -1.309828 1 C dyy
70 -1.267968 3 C py 6 -1.240636 1 C s
Vector 111 Occ=0.000000D+00 E= 3.425185D+00
MO Center= 5.7D-02, 8.9D-03, 2.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.608452 3 C s 72 -4.137978 3 C s
10 -3.964094 1 C s 43 2.632339 2 C s
11 -2.143067 1 C px 44 2.025235 2 C px
40 -2.012378 2 C px 6 1.971432 1 C s
41 1.809002 2 C py 89 -1.777258 4 H s
Vector 112 Occ=0.000000D+00 E= 3.489469D+00
MO Center= -1.1D-01, -1.0D-01, -2.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.974136 9 H s 64 -1.871246 3 C s
65 -1.681395 3 C px 82 -1.652395 3 C dxx
25 1.636313 1 C dxy 68 -1.564512 3 C s
145 -1.568174 9 H px 39 1.507955 2 C s
41 -1.409434 2 C py 129 1.123004 8 H s
Vector 113 Occ=0.000000D+00 E= 3.522421D+00
MO Center= -3.3D-01, 1.5D-01, -5.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.180800 6 H s 13 2.024679 1 C pz
89 2.011049 4 H s 72 -1.879344 3 C s
129 -1.883874 8 H s 43 1.838596 2 C s
27 -1.735015 1 C dyy 9 1.618082 1 C pz
6 -1.475959 1 C s 64 1.453543 3 C s
Vector 114 Occ=0.000000D+00 E= 3.563824D+00
MO Center= -4.2D-01, 1.5D-01, -2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.190197 6 H s 68 2.024131 3 C s
9 -1.833391 1 C pz 99 1.788020 5 H s
39 -1.770670 2 C s 26 1.722773 1 C dxz
64 -1.430803 3 C s 8 -1.351662 1 C py
129 1.318321 8 H s 12 -1.287145 1 C py
Vector 115 Occ=0.000000D+00 E= 3.596380D+00
MO Center= -2.1D-02, -5.9D-02, 2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.762873 5 H s 39 2.580163 2 C s
43 -2.424571 2 C s 9 -2.003738 1 C pz
129 -2.006727 8 H s 66 -1.907010 3 C py
119 -1.598145 7 H s 89 -1.542933 4 H s
13 -1.473712 1 C pz 83 1.424588 3 C dxy
Vector 116 Occ=0.000000D+00 E= 3.625815D+00
MO Center= -6.0D-01, 2.8D-01, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.177499 4 H s 8 -2.608853 1 C py
12 -2.441741 1 C py 28 2.397352 1 C dyz
39 2.253791 2 C s 109 -2.189255 6 H s
14 2.097656 1 C s 53 1.765658 2 C dxx
44 1.336168 2 C px 119 -1.328891 7 H s
Vector 117 Occ=0.000000D+00 E= 3.663653D+00
MO Center= -7.1D-02, -4.4D-03, -4.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.651905 8 H s 64 4.389836 3 C s
85 3.742837 3 C dyy 43 3.517649 2 C s
53 -3.310662 2 C dxx 39 -3.185775 2 C s
139 -3.011376 9 H s 14 -2.980375 1 C s
119 2.969507 7 H s 82 2.875228 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.676181D+00
MO Center= 3.5D-01, -9.3D-02, 3.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.928672 3 C s 109 -1.842457 6 H s
139 -1.689261 9 H s 39 -1.666985 2 C s
43 1.504735 2 C s 82 1.509594 3 C dxx
129 -1.289942 8 H s 53 -1.152067 2 C dxx
85 1.065606 3 C dyy 8 -1.045416 1 C py
Vector 119 Occ=0.000000D+00 E= 3.736152D+00
MO Center= -3.4D-01, 1.9D-01, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.961075 2 C dxy 119 -2.783094 7 H s
25 1.951365 1 C dxy 37 1.927871 2 C py
56 1.283354 2 C dyy 12 1.238873 1 C py
72 -1.131146 3 C s 73 1.044039 3 C px
139 -1.045672 9 H s 35 1.003896 2 C s
Vector 120 Occ=0.000000D+00 E= 3.776303D+00
MO Center= 2.3D-01, -8.5D-02, 3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.672455 2 C dxy 68 2.998559 3 C s
83 -2.997537 3 C dxy 14 2.638909 1 C s
41 2.604849 2 C py 139 2.450666 9 H s
44 2.251607 2 C px 70 2.250095 3 C py
39 -2.157307 2 C s 37 2.018622 2 C py
Vector 121 Occ=0.000000D+00 E= 3.813151D+00
MO Center= -5.8D-01, 1.7D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.400489 7 H s 56 3.093326 2 C dyy
43 2.797148 2 C s 129 -1.930258 8 H s
14 -1.833347 1 C s 35 1.795788 2 C s
72 -1.770211 3 C s 39 -1.668188 2 C s
54 1.626983 2 C dxy 6 1.533524 1 C s
Vector 122 Occ=0.000000D+00 E= 3.834512D+00
MO Center= -2.1D-01, -7.0D-02, -5.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.694186 9 H s 82 -3.271150 3 C dxx
119 -2.434862 7 H s 56 2.166185 2 C dyy
65 -1.926372 3 C px 54 1.700102 2 C dxy
64 -1.456301 3 C s 145 -1.327683 9 H px
6 1.040310 1 C s 43 -0.965291 2 C s
Vector 123 Occ=0.000000D+00 E= 3.937046D+00
MO Center= 9.8D-01, -2.8D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.091664 2 C s 72 -0.863596 3 C s
14 -0.672001 1 C s 124 -0.664623 7 H pz
134 -0.661481 8 H pz 144 -0.646958 9 H pz
55 -0.580000 2 C dxz 137 0.569386 8 H pz
127 0.557297 7 H pz 86 0.516469 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.957702D+00
MO Center= 1.8D-01, -3.7D-02, 8.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.739803 3 C s 10 -1.192743 1 C s
39 -1.064355 2 C s 56 0.937773 2 C dyy
14 -0.895207 1 C s 6 0.870580 1 C s
65 0.794167 3 C px 72 0.762369 3 C s
26 -0.705162 1 C dxz 143 -0.651875 9 H py
Vector 125 Occ=0.000000D+00 E= 3.967042D+00
MO Center= -5.2D-01, -2.8D-01, 8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.831185 2 C s 14 -1.183067 1 C s
68 -0.759755 3 C s 72 -0.632327 3 C s
83 0.610653 3 C dxy 112 -0.603499 6 H px
53 -0.576825 2 C dxx 39 0.563341 2 C s
102 0.564579 5 H px 26 0.534676 1 C dxz
Vector 126 Occ=0.000000D+00 E= 3.997584D+00
MO Center= 1.1D+00, -8.0D-01, 1.8D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.967292 3 C dxz 78 -0.879017 3 C dxz
144 0.795094 9 H pz 147 -0.704871 9 H pz
14 -0.593255 1 C s 134 -0.594325 8 H pz
68 -0.588934 3 C s 86 0.559735 3 C dyz
137 0.558472 8 H pz 80 -0.515722 3 C dyz
Vector 127 Occ=0.000000D+00 E= 4.006607D+00
MO Center= 5.7D-01, 1.4D-01, 1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.105094 3 C s 43 -0.963637 2 C s
124 0.840322 7 H pz 127 -0.732319 7 H pz
57 0.637766 2 C dyz 51 -0.619565 2 C dyz
134 -0.606448 8 H pz 45 0.501628 2 C py
137 0.486404 8 H pz 42 0.391249 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.049154D+00
MO Center= -6.2D-01, 1.8D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.799417 1 C s 39 -2.790197 2 C s
68 1.764742 3 C s 72 -1.631444 3 C s
119 1.545935 7 H s 54 -1.495198 2 C dxy
139 -1.392525 9 H s 129 -1.337693 8 H s
36 -1.305947 2 C px 7 -1.193632 1 C px
Vector 129 Occ=0.000000D+00 E= 4.058909D+00
MO Center= -6.7D-01, 4.6D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.581958 3 C s 43 -3.789236 2 C s
45 2.184312 2 C py 54 -1.699733 2 C dxy
40 1.646926 2 C px 10 1.306584 1 C s
39 1.258595 2 C s 73 -1.169258 3 C px
82 1.113789 3 C dxx 6 -1.107312 1 C s
Vector 130 Occ=0.000000D+00 E= 4.113984D+00
MO Center= -1.2D+00, 5.2D-01, -4.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.978143 1 C pz 43 0.979468 2 C s
14 -0.902562 1 C s 39 -0.827448 2 C s
94 0.716545 4 H pz 35 0.700089 2 C s
72 -0.700980 3 C s 56 0.697165 2 C dyy
119 -0.682985 7 H s 97 -0.652694 4 H pz
Vector 131 Occ=0.000000D+00 E= 4.130572D+00
MO Center= -5.9D-01, -1.8D-01, 8.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.058283 2 C s 10 -1.326110 1 C s
56 -1.157507 2 C dyy 68 -1.153602 3 C s
40 -1.133244 2 C px 35 -1.122422 2 C s
64 1.042380 3 C s 119 0.886624 7 H s
43 -0.804118 2 C s 69 0.796099 3 C px
Vector 132 Occ=0.000000D+00 E= 4.160687D+00
MO Center= -7.3D-02, 1.5D-01, 1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.537068 2 C s 119 2.501678 7 H s
56 -2.347720 2 C dyy 10 -1.989010 1 C s
54 -1.749029 2 C dxy 40 -1.505976 2 C px
35 -1.383160 2 C s 14 1.372565 1 C s
82 1.299482 3 C dxx 43 -1.035925 2 C s
Vector 133 Occ=0.000000D+00 E= 4.190773D+00
MO Center= -7.0D-01, 3.4D-01, -9.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.060346 1 C s 68 -2.728648 3 C s
40 1.684500 2 C px 11 1.553403 1 C px
72 1.255491 3 C s 41 -1.226939 2 C py
70 -1.153110 3 C py 7 -0.786165 1 C px
115 -0.750072 6 H px 112 0.675685 6 H px
Vector 134 Occ=0.000000D+00 E= 4.241975D+00
MO Center= 2.4D-01, 1.5D-01, 4.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.856486 3 C s 39 -5.215653 2 C s
41 2.504292 2 C py 72 -2.479071 3 C s
64 -2.339507 3 C s 43 2.282965 2 C s
53 2.165826 2 C dxx 35 2.130338 2 C s
85 -2.011416 3 C dyy 70 1.931503 3 C py
Vector 135 Occ=0.000000D+00 E= 4.436468D+00
MO Center= 1.6D-02, 2.0D-02, 1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.293332 2 C s 139 2.784358 9 H s
14 2.575971 1 C s 68 -2.388935 3 C s
43 -2.257811 2 C s 82 -2.095166 3 C dxx
119 -2.025467 7 H s 129 1.732774 8 H s
54 1.405144 2 C dxy 145 -1.251069 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641542D+00
MO Center= 7.2D-01, -3.5D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.268913 1 C s 43 -3.823964 2 C s
129 -2.389228 8 H s 68 2.184068 3 C s
53 -1.933390 2 C dxx 85 1.929093 3 C dyy
44 1.891697 2 C px 35 -1.803536 2 C s
139 -1.709702 9 H s 6 1.569326 1 C s
Vector 137 Occ=0.000000D+00 E= 4.906055D+00
MO Center= 4.9D-02, 3.4D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.089763 2 C dxx 6 1.963387 1 C s
139 -1.797027 9 H s 10 -1.724476 1 C s
7 1.663141 1 C px 24 1.608433 1 C dxx
36 1.457679 2 C px 64 1.353960 3 C s
82 1.342963 3 C dxx 35 -1.267071 2 C s
Vector 138 Occ=0.000000D+00 E= 5.064646D+00
MO Center= -2.8D-01, -4.1D-01, 2.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.727586 2 C px 14 1.459407 1 C s
73 -1.002957 3 C px 74 -1.004093 3 C py
66 0.936508 3 C py 130 -0.931450 8 H s
9 -0.922866 1 C pz 140 0.817484 9 H s
72 -0.808940 3 C s 109 -0.770441 6 H s
Vector 139 Occ=0.000000D+00 E= 5.068226D+00
MO Center= -9.9D-01, 3.9D-01, 1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.767766 2 C s 72 -2.397476 3 C s
9 -1.140540 1 C pz 45 -1.039314 2 C py
73 1.044415 3 C px 119 0.971747 7 H s
89 -0.933688 4 H s 20 0.841594 1 C dxz
39 -0.814717 2 C s 14 -0.758840 1 C s
Vector 140 Occ=0.000000D+00 E= 5.157056D+00
MO Center= -6.4D-01, -9.3D-02, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.868826 2 C dxy 119 -2.166912 7 H s
66 1.511436 3 C py 8 1.426029 1 C py
43 -1.407888 2 C s 139 1.354668 9 H s
82 -1.306756 3 C dxx 37 1.222649 2 C py
56 1.091724 2 C dyy 14 1.003917 1 C s
Vector 141 Occ=0.000000D+00 E= 5.192335D+00
MO Center= 9.1D-01, -4.8D-03, 8.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.257721 2 C py 66 1.948939 3 C py
83 -1.873241 3 C dxy 65 -1.807449 3 C px
43 -1.794926 2 C s 35 -1.583096 2 C s
56 -1.447868 2 C dyy 39 1.358856 2 C s
48 1.278722 2 C dxy 64 1.217716 3 C s
Vector 142 Occ=0.000000D+00 E= 8.651918D+00
MO Center= 6.9D-01, -2.1D-01, 8.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.350678 3 C s 39 4.648821 2 C s
43 -4.509342 2 C s 35 4.469290 2 C s
68 3.442125 3 C s 14 2.751400 1 C s
76 -2.284890 3 C dxx 79 -2.257648 3 C dyy
81 -2.263226 3 C dzz 47 -2.228185 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811102D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.024541 1 C s 6 6.618815 1 C s
21 -3.157994 1 C dyy 23 -3.167168 1 C dzz
18 -3.124823 1 C dxx 27 -2.511999 1 C dyy
29 -2.418954 1 C dzz 24 -2.395720 1 C dxx
43 -2.281911 2 C s 2 -1.791949 1 C s
Vector 144 Occ=0.000000D+00 E= 8.950341D+00
MO Center= 6.2D-01, -1.6D-01, 7.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.794777 2 C s 68 -5.913643 3 C s
35 4.384965 2 C s 64 -4.281351 3 C s
72 3.412647 3 C s 43 -3.393512 2 C s
10 -2.379038 1 C s 50 -2.308687 2 C dyy
52 -2.298288 2 C dzz 47 -2.264431 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463521D+01
MO Center= 6.7D-01, -2.4D-01, 8.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.293335 2 C s 39 5.016801 2 C s
64 4.984692 3 C s 68 4.632570 3 C s
35 3.504722 2 C s 60 -3.278717 3 C s
14 3.261168 1 C s 31 -2.876553 2 C s
53 -2.027109 2 C dxx 56 -2.006841 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531069D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.549886 1 C s 6 5.773544 1 C s
2 -4.436658 1 C s 27 -2.798915 1 C dyy
39 -2.804919 2 C s 23 -2.723469 1 C dzz
21 -2.703378 1 C dyy 18 -2.666904 1 C dxx
24 -2.635854 1 C dxx 29 -2.607628 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561669D+01
MO Center= 6.4D-01, -1.4D-01, 7.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.120716 2 C s 68 -6.886886 3 C s
43 -5.007701 2 C s 72 4.563813 3 C s
35 4.180184 2 C s 64 -3.763637 3 C s
31 -3.388968 2 C s 60 3.059014 3 C s
53 -2.449546 2 C dxx 58 -2.303415 2 C dzz
center of mass
--------------
x = 0.05170441 y = -0.00353212 z = 0.00415989
moments of inertia (a.u.)
------------------
69.524337191821 59.723429742093 -19.259268342022
59.723429742093 165.167559549696 9.773595715056
-19.259268342022 9.773595715056 218.387409999752
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.143191 -0.071596 -0.071596 -0.000000
1 0 1 0 0.081217 0.040608 0.040608 -0.000000
1 0 0 1 -0.002226 -0.001113 -0.001113 -0.000000
2 2 0 0 -14.606593 -58.030603 -58.030603 101.454614
2 1 1 0 0.036157 17.852151 17.852151 -35.668146
2 1 0 1 0.184203 -5.931640 -5.931640 12.047483
2 0 2 0 -14.242198 -28.883091 -28.883091 43.523984
2 0 1 1 -0.134576 2.990363 2.990363 -6.115302
2 0 0 2 -16.371716 -11.752681 -11.752681 7.133646
Task times cpu: 17.5s wall: 17.6s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17379146 0.38103375 -0.14490171
2 C 6.0000 0.31661354 0.35107275 0.00430029
3 C 6.0000 1.05045954 -0.74507025 0.15590129
4 H 1.0000 -1.50242646 1.29170075 -0.65082371
5 H 1.0000 -1.66225446 0.37296075 0.83294729
6 H 1.0000 -1.53641746 -0.47593525 -0.71199271
7 H 1.0000 0.81609054 1.31525075 -0.00651671
8 H 1.0000 0.60067654 -1.73045425 0.17520229
9 H 1.0000 2.12464154 -0.69574025 0.26938429
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8579504329
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22838
12 Bend 2 1 5 110.81267
13 Bend 2 1 6 111.53990
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62062
18 Bend 4 1 6 108.32885
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -156.58222
24 Torsion 3 2 1 5 84.99784
25 Torsion 3 2 1 6 -35.51677
26 Torsion 4 1 2 7 23.97581
27 Torsion 5 1 2 7 -94.44413
28 Torsion 6 1 2 7 145.04126
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17379146 0.38103375 -0.14490171
C 0.31661354 0.35107275 0.00430029
C 1.05045954 -0.74507025 0.15590129
H -1.50242646 1.29170075 -0.65082371
H -1.66225446 0.37296075 0.83294729
H -1.53641746 -0.47593525 -0.71199271
H 0.81609054 1.31525075 -0.00651671
H 0.60067654 -1.73045425 0.17520229
H 2.12464154 -0.69574025 0.26938429
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 121.5
Time prior to 1st pass: 121.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9494863608 -1.89D+02 3.91D-04 8.11D-03 125.7
d= 0,ls=0.0,diis 2 -117.9510101767 -1.52D-03 5.68D-05 5.52D-05 130.1
d= 0,ls=0.0,diis 3 -117.9510259620 -1.58D-05 1.23D-05 3.34D-06 134.3
d= 0,ls=0.0,diis 4 -117.9510259174 4.46D-08 6.58D-06 3.85D-06 138.4
Total DFT energy = -117.951025917379
One electron energy = -297.134514050016
Coulomb energy = 126.834967932689
Exchange-Corr. energy = -18.509430232979
Nuclear repulsion energy = 70.857950432926
Numeric. integr. density = 23.999998870553
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017864D+01
MO Center= 3.2D-01, 3.5D-01, 4.4D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564831 2 C s 31 0.452884 2 C s
39 0.068890 2 C s 43 -0.049436 2 C s
35 0.029994 2 C s 72 0.026606 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016889D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452973 1 C s
10 0.058303 1 C s 6 0.035314 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016262D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564850 3 C s 60 0.452951 3 C s
68 0.058365 3 C s 64 0.036662 3 C s
Vector 4 Occ=2.000000D+00 E=-7.908378D-01
MO Center= 7.9D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343894 2 C s 64 0.256472 3 C s
6 0.253875 1 C s 39 0.137534 2 C s
31 -0.128653 2 C s 68 0.097884 3 C s
60 -0.096645 3 C s 2 -0.093506 1 C s
30 -0.086639 2 C s 10 0.082075 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895998D-01
MO Center= -2.6D-01, 8.3D-03, -2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341050 1 C s 64 -0.307720 3 C s
10 0.149907 1 C s 2 -0.126049 1 C s
68 -0.116080 3 C s 36 -0.111809 2 C px
60 0.110552 3 C s 89 0.086672 4 H s
1 -0.084100 1 C s 32 -0.080099 2 C px
Vector 6 Occ=2.000000D+00 E=-5.573308D-01
MO Center= 3.8D-01, -7.7D-02, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301313 2 C s 64 -0.233091 3 C s
119 0.138966 7 H s 39 0.133675 2 C s
6 -0.130030 1 C s 129 -0.116410 8 H s
66 0.115257 3 C py 118 0.114415 7 H s
68 -0.109887 3 C s 31 -0.101767 2 C s
Vector 7 Occ=2.000000D+00 E=-4.710372D-01
MO Center= 4.6D-01, -2.2D-02, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204511 3 C px 139 0.172700 9 H s
37 0.160951 2 C py 61 0.150903 3 C px
8 0.125081 1 C py 138 0.124869 9 H s
119 0.121929 7 H s 33 0.118836 2 C py
89 0.113898 4 H s 69 0.097054 3 C px
Vector 8 Occ=2.000000D+00 E=-4.274984D-01
MO Center= 1.8D-02, -3.5D-01, -2.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224468 3 C py 129 -0.182950 8 H s
36 0.172527 2 C px 62 0.164929 3 C py
7 -0.157863 1 C px 128 -0.125635 8 H s
32 0.121133 2 C px 37 -0.119864 2 C py
109 0.117511 6 H s 8 -0.115019 1 C py
Vector 9 Occ=2.000000D+00 E=-4.178610D-01
MO Center= -1.2D+00, 3.1D-01, 4.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275703 1 C pz 99 0.221537 5 H s
5 0.196771 1 C pz 13 0.167598 1 C pz
98 0.156499 5 H s 109 -0.139708 6 H s
38 0.106758 2 C pz 108 -0.096927 6 H s
100 0.094377 5 H s 89 -0.090732 4 H s
Vector 10 Occ=2.000000D+00 E=-3.766456D-01
MO Center= -5.0D-01, 2.8D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.221569 1 C py 89 0.202938 4 H s
4 0.158726 1 C py 65 -0.157281 3 C px
12 0.148413 1 C py 88 0.146165 4 H s
109 -0.131711 6 H s 37 -0.125438 2 C py
139 -0.121769 9 H s 61 -0.115197 3 C px
Vector 11 Occ=2.000000D+00 E=-3.485168D-01
MO Center= 3.1D-01, -1.7D-02, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.182453 7 H s 7 0.174362 1 C px
36 -0.164969 2 C px 129 -0.143722 8 H s
139 0.134087 9 H s 37 -0.132791 2 C py
118 -0.132771 7 H s 3 0.120463 1 C px
65 0.115533 3 C px 32 -0.113431 2 C px
Vector 12 Occ=2.000000D+00 E=-2.619137D-01
MO Center= 5.2D-01, -2.0D-01, 9.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274983 3 C pz 38 0.252886 2 C pz
71 0.235956 3 C pz 42 0.213471 2 C pz
63 0.183097 3 C pz 34 0.167449 2 C pz
99 -0.106244 5 H s 100 -0.093787 5 H s
9 -0.082990 1 C pz 98 -0.069441 5 H s
Vector 13 Occ=0.000000D+00 E=-4.778645D-03
MO Center= -2.2D-01, 1.9D-01, 4.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.303125 1 C s 43 -2.517406 2 C s
72 1.496029 3 C s 44 1.324387 2 C px
101 -1.231786 5 H s 121 -1.049390 7 H s
131 -0.836894 8 H s 91 -0.772028 4 H s
45 0.693215 2 C py 15 0.572439 1 C px
Vector 14 Occ=0.000000D+00 E=-4.205053D-03
MO Center= 4.9D-02, -5.9D-02, -4.0D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.317206 1 C s 43 -2.810478 2 C s
72 2.288494 3 C s 111 -1.133618 6 H s
121 -1.093314 7 H s 44 1.081193 2 C px
45 1.005652 2 C py 91 -0.738308 4 H s
131 -0.705236 8 H s 73 -0.540770 3 C px
Vector 15 Occ=0.000000D+00 E= 1.532413D-02
MO Center= 5.0D-01, 4.3D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.225177 1 C s 121 2.514874 7 H s
72 -2.292893 3 C s 141 1.672617 9 H s
43 -1.400006 2 C s 111 -1.384382 6 H s
45 -1.275167 2 C py 101 -0.988702 5 H s
91 -0.597790 4 H s 131 -0.586774 8 H s
Vector 16 Occ=0.000000D+00 E= 1.728627D-02
MO Center= 4.8D-01, -7.6D-01, -3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.795217 3 C s 131 -2.368419 8 H s
43 -2.217029 2 C s 91 1.632805 4 H s
141 -1.415585 9 H s 121 1.182342 7 H s
74 -0.521902 3 C py 15 0.501623 1 C px
16 -0.383231 1 C py 44 0.361122 2 C px
Vector 17 Occ=0.000000D+00 E= 3.692340D-02
MO Center= -1.5D+00, 6.0D-01, 8.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.167350 2 C s 72 -5.528450 3 C s
101 -4.090028 5 H s 91 2.526953 4 H s
45 -1.817142 2 C py 111 1.753929 6 H s
73 1.694462 3 C px 17 1.675729 1 C pz
14 -1.341704 1 C s 131 0.887049 8 H s
Vector 18 Occ=0.000000D+00 E= 4.554701D-02
MO Center= 8.5D-01, -2.6D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.947008 9 H s 43 5.308377 2 C s
121 -4.910791 7 H s 131 -4.902116 8 H s
73 -3.523639 3 C px 44 3.336207 2 C px
74 -3.019578 3 C py 72 -2.717816 3 C s
45 1.911055 2 C py 91 1.462831 4 H s
Vector 19 Occ=0.000000D+00 E= 5.374957D-02
MO Center= -8.2D-01, -4.9D-01, -8.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -4.257876 6 H s 43 3.891999 2 C s
91 3.679259 4 H s 131 3.446952 8 H s
72 -2.551092 3 C s 73 1.837180 3 C px
14 -1.662652 1 C s 141 -1.653564 9 H s
16 -1.637881 1 C py 44 -1.296016 2 C px
Vector 20 Occ=0.000000D+00 E= 7.971277D-02
MO Center= -7.0D-01, -1.1D-01, -7.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.201849 1 C s 72 -3.039576 3 C s
15 2.892513 1 C px 44 2.657683 2 C px
101 2.356470 5 H s 131 -1.792792 8 H s
74 -1.701154 3 C py 121 -1.508653 7 H s
45 -1.482018 2 C py 17 -1.459559 1 C pz
Vector 21 Occ=0.000000D+00 E= 8.804592D-02
MO Center= 2.5D-01, -1.8D-01, 3.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.861020 2 C s 72 -8.068841 3 C s
45 -3.699623 2 C py 14 -3.505654 1 C s
111 2.648393 6 H s 16 2.333041 1 C py
121 1.937568 7 H s 74 -1.735741 3 C py
73 1.643125 3 C px 91 -1.310468 4 H s
Vector 22 Occ=0.000000D+00 E= 8.977551D-02
MO Center= 1.3D-01, -2.0D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.603452 2 C s 72 -16.893094 3 C s
14 -14.248384 1 C s 45 -7.874471 2 C py
121 6.510358 7 H s 73 5.603586 3 C px
15 -4.449326 1 C px 44 -4.431165 2 C px
141 -3.276945 9 H s 91 -2.789973 4 H s
Vector 23 Occ=0.000000D+00 E= 1.050965D-01
MO Center= -4.6D-01, 1.0D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.464542 2 C s 14 -10.955869 1 C s
72 -6.521953 3 C s 111 -3.433839 6 H s
45 -3.319313 2 C py 73 3.187421 3 C px
141 -3.037932 9 H s 15 -2.957983 1 C px
131 2.851568 8 H s 44 -2.758073 2 C px
Vector 24 Occ=0.000000D+00 E= 1.149321D-01
MO Center= 1.9D-01, 1.9D-01, -2.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.175989 1 C s 43 -7.447052 2 C s
44 6.014344 2 C px 72 -4.969572 3 C s
16 3.051998 1 C py 45 -2.745140 2 C py
73 -2.560981 3 C px 15 1.948399 1 C px
46 1.687210 2 C pz 141 1.612218 9 H s
Vector 25 Occ=0.000000D+00 E= 1.230741D-01
MO Center= -8.6D-01, 4.8D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.126907 1 C s 91 -3.367742 4 H s
111 -2.978618 6 H s 44 2.802012 2 C px
72 2.705134 3 C s 141 -2.525464 9 H s
101 -2.329885 5 H s 39 -1.346611 2 C s
74 -1.241059 3 C py 68 -1.170283 3 C s
Vector 26 Occ=0.000000D+00 E= 1.373752D-01
MO Center= 3.7D-01, 5.2D-01, -8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.231548 1 C s 72 -5.961748 3 C s
121 5.930346 7 H s 45 -4.221201 2 C py
43 -3.464915 2 C s 111 -3.030483 6 H s
131 -2.225945 8 H s 74 -2.043266 3 C py
141 2.024746 9 H s 39 1.591364 2 C s
Vector 27 Occ=0.000000D+00 E= 1.388256D-01
MO Center= 2.9D-01, -1.6D-01, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.259021 1 C s 72 -13.086497 3 C s
44 11.404128 2 C px 15 6.730535 1 C px
74 -6.640927 3 C py 131 -3.797991 8 H s
43 -3.771874 2 C s 46 3.783941 2 C pz
101 3.467121 5 H s 121 -2.868152 7 H s
Vector 28 Occ=0.000000D+00 E= 1.413184D-01
MO Center= 3.7D-01, -4.2D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.563123 3 C s 14 11.361646 1 C s
44 4.925896 2 C px 91 -4.299761 4 H s
141 4.022339 9 H s 131 2.648557 8 H s
101 2.553472 5 H s 73 -2.358804 3 C px
17 -2.267521 1 C pz 68 2.222179 3 C s
Vector 29 Occ=0.000000D+00 E= 1.459352D-01
MO Center= 4.7D-01, -8.0D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.217446 1 C s 72 -15.247154 3 C s
44 14.089422 2 C px 74 -8.510463 3 C py
131 -7.360919 8 H s 15 6.134537 1 C px
45 -5.545160 2 C py 111 5.252117 6 H s
16 3.803937 1 C py 75 2.383975 3 C pz
Vector 30 Occ=0.000000D+00 E= 1.592093D-01
MO Center= 7.1D-01, -3.5D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.444068 3 C s 73 -11.117645 3 C px
14 -10.695572 1 C s 45 10.082988 2 C py
141 9.658785 9 H s 131 -7.923756 8 H s
121 -7.524047 7 H s 15 -3.329624 1 C px
101 3.065208 5 H s 74 -2.560839 3 C py
Vector 31 Occ=0.000000D+00 E= 1.667162D-01
MO Center= 1.0D-02, 1.1D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -40.453725 3 C s 43 37.118617 2 C s
44 10.553042 2 C px 74 -9.710181 3 C py
45 -7.906611 2 C py 101 -5.225768 5 H s
14 5.098843 1 C s 17 4.257697 1 C pz
91 4.271381 4 H s 73 3.396851 3 C px
Vector 32 Occ=0.000000D+00 E= 1.824116D-01
MO Center= -9.4D-01, 2.5D-01, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.911401 3 C s 43 -8.046239 2 C s
45 7.103308 2 C py 111 -4.942174 6 H s
121 -4.570074 7 H s 74 4.180897 3 C py
131 3.385265 8 H s 16 -2.826068 1 C py
91 2.790958 4 H s 44 -2.442973 2 C px
Vector 33 Occ=0.000000D+00 E= 2.059336D-01
MO Center= -2.2D-01, -3.0D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.307113 3 C s 14 -15.742365 1 C s
44 -11.480793 2 C px 43 -10.730349 2 C s
45 8.897475 2 C py 74 7.702108 3 C py
15 -4.972859 1 C px 68 -3.232815 3 C s
73 -3.009851 3 C px 130 2.516708 8 H s
Vector 34 Occ=0.000000D+00 E= 2.145009D-01
MO Center= 4.2D-01, 2.5D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.554969 2 C s 14 -22.206454 1 C s
72 -14.538844 3 C s 45 -6.413638 2 C py
15 -6.202211 1 C px 44 -6.214051 2 C px
121 3.630532 7 H s 140 3.402135 9 H s
39 -3.284512 2 C s 141 2.981013 9 H s
Vector 35 Occ=0.000000D+00 E= 2.175587D-01
MO Center= -3.2D-02, 8.8D-02, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 59.230175 2 C s 72 -41.940487 3 C s
14 -24.335293 1 C s 45 -12.418941 2 C py
73 8.897271 3 C px 15 -6.324112 1 C px
44 -5.237930 2 C px 74 -4.770313 3 C py
121 4.405949 7 H s 131 3.242662 8 H s
Vector 36 Occ=0.000000D+00 E= 2.572022D-01
MO Center= -4.9D-01, 2.2D-01, 5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.279445 1 C s 44 15.703521 2 C px
43 -13.078622 2 C s 72 -8.493960 3 C s
15 7.747888 1 C px 74 -6.346689 3 C py
121 -6.017917 7 H s 73 -5.558453 3 C px
131 -5.506323 8 H s 141 4.850941 9 H s
Vector 37 Occ=0.000000D+00 E= 2.885456D-01
MO Center= -9.9D-01, 3.4D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.089518 1 C s 43 -10.579306 2 C s
10 8.176891 1 C s 73 6.906560 3 C px
45 -6.589538 2 C py 39 -6.012750 2 C s
121 5.694263 7 H s 72 -5.560792 3 C s
100 -5.176504 5 H s 141 -5.068775 9 H s
Vector 38 Occ=0.000000D+00 E= 3.466791D-01
MO Center= 2.8D-01, -1.5D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.807027 1 C s 43 -14.237966 2 C s
44 14.067012 2 C px 73 -11.922456 3 C px
45 8.960261 2 C py 131 -7.654240 8 H s
121 -6.993237 7 H s 74 -6.944878 3 C py
141 6.954443 9 H s 72 6.727922 3 C s
Vector 39 Occ=0.000000D+00 E= 3.624538D-01
MO Center= 4.1D-01, -5.0D-01, 1.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.533942 3 C s 68 -9.177408 3 C s
39 7.947543 2 C s 43 -6.686197 2 C s
14 -6.471156 1 C s 44 -6.247409 2 C px
74 4.970935 3 C py 41 -4.370319 2 C py
70 -3.965124 3 C py 45 3.479118 2 C py
Vector 40 Occ=0.000000D+00 E= 4.099338D-01
MO Center= 1.0D-01, 1.9D-01, -1.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.228192 2 C s 72 -9.775088 3 C s
45 -6.182404 2 C py 68 -6.142212 3 C s
14 -3.680880 1 C s 121 3.249445 7 H s
73 3.056001 3 C px 64 2.461972 3 C s
110 -1.925467 6 H s 141 -1.893141 9 H s
Vector 41 Occ=0.000000D+00 E= 4.295115D-01
MO Center= -2.7D-01, 5.1D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.310046 2 C s 14 -8.740043 1 C s
39 -5.715789 2 C s 73 -4.226655 3 C px
141 3.624688 9 H s 10 -3.479929 1 C s
35 2.630488 2 C s 121 -2.534893 7 H s
130 -2.390215 8 H s 100 2.086785 5 H s
Vector 42 Occ=0.000000D+00 E= 4.383542D-01
MO Center= 4.2D-02, 1.8D-01, 1.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.242977 3 C s 43 -11.597357 2 C s
10 6.043514 1 C s 14 5.372507 1 C s
45 5.147569 2 C py 74 3.809929 3 C py
121 -2.999538 7 H s 90 -2.787562 4 H s
120 -2.718324 7 H s 39 -2.621865 2 C s
Vector 43 Occ=0.000000D+00 E= 4.591514D-01
MO Center= -8.7D-01, 3.6D-01, -7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.532884 2 C s 72 -9.431425 3 C s
45 -4.755400 2 C py 68 -4.007856 3 C s
17 3.228550 1 C pz 74 -3.132563 3 C py
111 3.117598 6 H s 44 2.795108 2 C px
16 2.421338 1 C py 101 -2.200575 5 H s
Vector 44 Occ=0.000000D+00 E= 4.793448D-01
MO Center= -4.0D-01, 7.7D-02, 9.1D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.778396 2 C s 72 -3.535197 3 C s
39 -3.054279 2 C s 16 -2.823635 1 C py
73 2.716901 3 C px 91 2.238432 4 H s
141 -1.926653 9 H s 74 -1.493075 3 C py
111 -1.331780 6 H s 12 1.214924 1 C py
Vector 45 Occ=0.000000D+00 E= 5.012483D-01
MO Center= 3.6D-01, -4.2D-01, 1.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.600895 3 C s 43 -20.192719 2 C s
45 7.469453 2 C py 10 6.892747 1 C s
14 5.383829 1 C s 121 -2.682430 7 H s
140 -2.543662 9 H s 73 -2.528739 3 C px
39 -2.415841 2 C s 74 1.975021 3 C py
Vector 46 Occ=0.000000D+00 E= 5.243136D-01
MO Center= -3.6D-02, -2.4D-02, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.766169 1 C s 43 -8.161436 2 C s
14 6.877470 1 C s 39 -4.398315 2 C s
6 -3.627459 1 C s 120 3.262220 7 H s
130 -2.693503 8 H s 45 -2.407985 2 C py
100 -2.294166 5 H s 27 -2.099816 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.301173D-01
MO Center= 5.4D-01, 1.0D-01, 2.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.484178 2 C s 72 -5.516312 3 C s
14 -1.836141 1 C s 13 1.668248 1 C pz
68 1.614607 3 C s 90 1.342761 4 H s
73 1.209691 3 C px 100 -1.186556 5 H s
120 -1.073872 7 H s 64 -0.953024 3 C s
Vector 48 Occ=0.000000D+00 E= 5.399100D-01
MO Center= 4.6D-01, -7.1D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.514262 3 C s 68 11.453640 3 C s
43 7.570101 2 C s 39 -7.425957 2 C s
10 6.278034 1 C s 64 -4.052211 3 C s
14 3.232991 1 C s 44 3.008793 2 C px
35 2.837484 2 C s 121 -2.331303 7 H s
Vector 49 Occ=0.000000D+00 E= 5.500524D-01
MO Center= -5.7D-01, 2.2D-01, 1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.750376 1 C s 68 -4.800025 3 C s
43 4.648888 2 C s 6 -3.467033 1 C s
72 -3.067157 3 C s 140 2.763043 9 H s
100 -2.449134 5 H s 90 -2.167296 4 H s
24 -2.145032 1 C dxx 39 -2.054101 2 C s
Vector 50 Occ=0.000000D+00 E= 5.596246D-01
MO Center= 4.1D-01, 4.5D-01, 2.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.206756 2 C s 39 -8.153938 2 C s
14 -7.166660 1 C s 72 -5.536453 3 C s
10 -3.571587 1 C s 120 2.725203 7 H s
44 -2.587237 2 C px 73 2.442690 3 C px
131 2.375859 8 H s 15 -2.126167 1 C px
Vector 51 Occ=0.000000D+00 E= 5.691301D-01
MO Center= -5.3D-01, 3.3D-01, -3.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.433979 1 C s 68 7.684185 3 C s
72 -6.053303 3 C s 44 5.627770 2 C px
90 -3.207838 4 H s 91 3.146272 4 H s
39 -3.001699 2 C s 12 2.904567 1 C py
121 -2.362362 7 H s 15 2.226412 1 C px
Vector 52 Occ=0.000000D+00 E= 5.774800D-01
MO Center= -9.5D-01, -3.1D-01, -3.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.755613 2 C s 72 -8.219020 3 C s
10 -6.937182 1 C s 14 -3.844305 1 C s
110 3.739875 6 H s 111 -2.885114 6 H s
13 2.868395 1 C pz 68 2.665313 3 C s
45 -2.571317 2 C py 39 -2.358622 2 C s
Vector 53 Occ=0.000000D+00 E= 5.989580D-01
MO Center= -1.3D-01, 3.1D-02, 3.9D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.346355 2 C s 39 -12.105947 2 C s
72 -10.355425 3 C s 14 -7.896424 1 C s
10 6.600849 1 C s 44 -4.622719 2 C px
15 -3.688919 1 C px 45 -3.401160 2 C py
11 3.161279 1 C px 68 3.031399 3 C s
Vector 54 Occ=0.000000D+00 E= 6.027574D-01
MO Center= 3.6D-01, 2.6D-02, -2.9D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.063827 2 C s 39 -8.598095 2 C s
72 -6.911208 3 C s 10 5.720950 1 C s
45 -3.354544 2 C py 44 -2.903366 2 C px
14 -2.512858 1 C s 15 -2.303314 1 C px
121 2.184477 7 H s 35 2.110641 2 C s
Vector 55 Occ=0.000000D+00 E= 6.447539D-01
MO Center= 3.5D-01, -2.1D-01, 3.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.400267 1 C s 39 -5.379363 2 C s
43 3.795613 2 C s 72 -3.691293 3 C s
100 -2.561827 5 H s 14 2.213442 1 C s
6 -2.031099 1 C s 13 1.683403 1 C pz
35 1.616099 2 C s 40 1.570632 2 C px
Vector 56 Occ=0.000000D+00 E= 6.788068D-01
MO Center= 1.3D-01, 1.0D-01, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.756398 1 C s 43 -9.231187 2 C s
39 5.774348 2 C s 10 -5.622094 1 C s
72 2.333081 3 C s 44 2.218986 2 C px
15 1.965517 1 C px 11 -1.637534 1 C px
6 1.602532 1 C s 68 -1.553507 3 C s
Vector 57 Occ=0.000000D+00 E= 6.874835D-01
MO Center= 9.5D-01, -2.8D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.375411 1 C s 43 -10.636318 2 C s
44 10.209221 2 C px 73 -9.593335 3 C px
45 7.895109 2 C py 72 6.690540 3 C s
120 -6.246384 7 H s 130 -6.015737 8 H s
121 -5.619037 7 H s 141 5.051557 9 H s
Vector 58 Occ=0.000000D+00 E= 7.008261D-01
MO Center= -6.4D-01, 1.4D-01, 4.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.648520 1 C s 43 -12.895726 2 C s
10 -6.686093 1 C s 44 6.663454 2 C px
15 4.702855 1 C px 39 4.521173 2 C s
40 -3.520955 2 C px 11 -3.361628 1 C px
72 -3.209606 3 C s 110 -2.871388 6 H s
Vector 59 Occ=0.000000D+00 E= 7.213411D-01
MO Center= 7.6D-01, -2.1D-01, 4.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.197285 3 C s 43 -19.331448 2 C s
68 -15.113462 3 C s 39 14.281417 2 C s
41 -6.242354 2 C py 70 -6.182030 3 C py
74 6.191257 3 C py 44 -5.852932 2 C px
45 5.834935 2 C py 40 5.073754 2 C px
Vector 60 Occ=0.000000D+00 E= 7.772103D-01
MO Center= 2.1D-01, -1.5D-01, -6.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.434258 2 C px 69 -3.250416 3 C px
73 2.429960 3 C px 44 -2.337538 2 C px
39 -2.202223 2 C s 141 -2.182055 9 H s
131 2.106441 8 H s 70 -1.957650 3 C py
121 1.933347 7 H s 139 1.941636 9 H s
Vector 61 Occ=0.000000D+00 E= 8.194097D-01
MO Center= -4.8D-01, 5.2D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.275468 1 C s 68 4.391830 3 C s
41 3.797330 2 C py 43 -3.258602 2 C s
72 -2.901722 3 C s 10 -2.657569 1 C s
45 -2.346839 2 C py 119 -1.782316 7 H s
12 -1.755300 1 C py 121 1.709379 7 H s
Vector 62 Occ=0.000000D+00 E= 8.771929D-01
MO Center= -8.1D-01, 1.4D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.428208 2 C s 14 2.061714 1 C s
72 -1.841296 3 C s 69 -1.616435 3 C px
40 1.437974 2 C px 41 1.418836 2 C py
10 -1.319892 1 C s 70 -1.023536 3 C py
6 0.895484 1 C s 119 -0.868368 7 H s
Vector 63 Occ=0.000000D+00 E= 9.162924D-01
MO Center= 1.1D+00, -1.0D+00, 1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.379735 3 C px 14 2.577576 1 C s
39 2.329558 2 C s 40 -2.005193 2 C px
70 1.946227 3 C py 44 1.844440 2 C px
43 -1.810022 2 C s 73 -1.753071 3 C px
139 -1.696042 9 H s 141 1.572247 9 H s
Vector 64 Occ=0.000000D+00 E= 9.382819D-01
MO Center= -9.9D-02, -3.4D-02, 6.5D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.055070 2 C s 10 -8.893340 1 C s
40 -4.747707 2 C px 14 4.128207 1 C s
72 -3.972096 3 C s 41 -3.697896 2 C py
11 -3.352000 1 C px 69 2.943289 3 C px
68 -2.823656 3 C s 35 -2.542802 2 C s
Vector 65 Occ=0.000000D+00 E= 9.496127D-01
MO Center= -2.9D-01, 2.5D-01, 7.2D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.736756 1 C s 68 -2.614622 3 C s
41 -2.134452 2 C py 42 1.591791 2 C pz
72 1.234934 3 C s 6 -0.989117 1 C s
86 -0.779503 3 C dyz 27 -0.706556 1 C dyy
69 0.686760 3 C px 119 0.668843 7 H s
Vector 66 Occ=0.000000D+00 E= 9.771408D-01
MO Center= 3.0D-01, 1.6D-01, 6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.819287 1 C s 43 -2.721666 2 C s
40 -2.185111 2 C px 68 1.933647 3 C s
44 1.450610 2 C px 89 1.312233 4 H s
28 1.264010 1 C dyz 11 -1.089940 1 C px
10 -1.032780 1 C s 15 0.880829 1 C px
Vector 67 Occ=0.000000D+00 E= 1.011989D+00
MO Center= 7.3D-01, -6.7D-01, 8.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.463157 2 C s 41 -2.078906 2 C py
10 -1.871656 1 C s 68 -1.447989 3 C s
71 1.447805 3 C pz 12 1.176200 1 C py
137 -1.166423 8 H pz 35 -1.008361 2 C s
42 -0.931116 2 C pz 14 0.877057 1 C s
Vector 68 Occ=0.000000D+00 E= 1.033118D+00
MO Center= 2.5D-02, 4.1D-02, 2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.940053 3 C s 43 -4.655416 2 C s
40 3.438692 2 C px 41 -3.065804 2 C py
68 -2.837479 3 C s 39 2.808991 2 C s
10 2.601343 1 C s 45 2.202430 2 C py
12 1.636819 1 C py 89 -1.523645 4 H s
Vector 69 Occ=0.000000D+00 E= 1.087257D+00
MO Center= -5.2D-01, 7.9D-02, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.530071 2 C s 68 -6.009570 3 C s
14 -5.660023 1 C s 72 -5.208681 3 C s
45 -2.782896 2 C py 35 2.115724 2 C s
70 -2.116440 3 C py 12 -1.873163 1 C py
40 1.545493 2 C px 53 1.513142 2 C dxx
Vector 70 Occ=0.000000D+00 E= 1.115568D+00
MO Center= -7.6D-02, -2.5D-02, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.267313 2 C s 10 -3.632342 1 C s
35 -1.749734 2 C s 41 -1.717576 2 C py
13 1.579879 1 C pz 86 1.338299 3 C dyz
64 -1.327384 3 C s 87 -1.321735 3 C dzz
43 -1.287855 2 C s 68 1.279467 3 C s
Vector 71 Occ=0.000000D+00 E= 1.142718D+00
MO Center= -2.8D-01, 2.7D-02, -1.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.900563 3 C s 13 -2.780022 1 C pz
45 2.529536 2 C py 43 -2.322838 2 C s
10 2.257552 1 C s 40 2.056947 2 C px
41 -1.991855 2 C py 64 -1.805517 3 C s
42 1.725322 2 C pz 70 -1.726531 3 C py
Vector 72 Occ=0.000000D+00 E= 1.166337D+00
MO Center= -4.0D-01, 5.9D-02, 1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.622190 1 C s 43 -4.993653 2 C s
12 -3.059851 1 C py 41 2.992646 2 C py
44 2.610886 2 C px 13 -2.131424 1 C pz
70 1.959249 3 C py 109 -1.939782 6 H s
40 -1.845740 2 C px 35 -1.744011 2 C s
Vector 73 Occ=0.000000D+00 E= 1.182166D+00
MO Center= -3.5D-01, 5.5D-02, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.248395 3 C s 43 -4.777596 2 C s
10 4.708065 1 C s 72 3.209385 3 C s
39 -3.080620 2 C s 14 2.453494 1 C s
12 -2.436454 1 C py 40 2.390860 2 C px
64 -2.148261 3 C s 41 1.695894 2 C py
Vector 74 Occ=0.000000D+00 E= 1.204606D+00
MO Center= -9.0D-01, 2.0D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.975612 3 C s 10 -5.314497 1 C s
11 -4.252971 1 C px 72 -3.990184 3 C s
43 3.627925 2 C s 64 -3.599669 3 C s
35 3.173466 2 C s 56 2.675904 2 C dyy
82 -2.439132 3 C dxx 85 -2.394151 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.226313D+00
MO Center= 7.8D-02, 5.7D-02, 3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.684298 3 C s 10 4.574344 1 C s
43 3.555845 2 C s 69 2.106693 3 C px
6 -2.046803 1 C s 41 -1.735950 2 C py
70 -1.611280 3 C py 26 1.599482 1 C dxz
29 -1.522880 1 C dzz 140 -1.480105 9 H s
Vector 76 Occ=0.000000D+00 E= 1.287999D+00
MO Center= 5.2D-01, 1.6D-02, 1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.017830 3 C s 83 -1.621050 3 C dxy
53 -1.542013 2 C dxx 130 -1.500758 8 H s
35 -1.426488 2 C s 129 1.302176 8 H s
11 1.275955 1 C px 72 -1.241303 3 C s
85 -1.232724 3 C dyy 26 1.224189 1 C dxz
Vector 77 Occ=0.000000D+00 E= 1.308083D+00
MO Center= -2.1D-01, 2.5D-02, 3.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -12.451094 3 C s 10 11.871246 1 C s
72 9.790302 3 C s 43 -7.378675 2 C s
40 7.117571 2 C px 70 -4.944773 3 C py
41 -3.999508 2 C py 39 3.911767 2 C s
11 3.248929 1 C px 29 -2.820184 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.325275D+00
MO Center= -3.2D-01, 3.1D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.810202 1 C s 40 3.565628 2 C px
39 -3.347364 2 C s 14 -1.846177 1 C s
27 -1.630953 1 C dyy 86 1.391952 3 C dyz
69 -1.313666 3 C px 57 1.264479 2 C dyz
55 -1.241337 2 C dxz 13 -1.221536 1 C pz
Vector 79 Occ=0.000000D+00 E= 1.363920D+00
MO Center= -3.5D-01, 2.8D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.793043 2 C s 10 -3.516634 1 C s
43 -3.191231 2 C s 68 2.822211 3 C s
64 -1.964816 3 C s 90 1.821449 4 H s
82 -1.800326 3 C dxx 54 -1.726236 2 C dxy
57 1.621969 2 C dyz 72 1.576218 3 C s
Vector 80 Occ=0.000000D+00 E= 1.387054D+00
MO Center= -1.2D-01, 1.7D-01, -1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.398350 2 C s 43 -13.171117 2 C s
72 10.036372 3 C s 68 -9.610225 3 C s
41 -3.832125 2 C py 35 -3.382375 2 C s
58 -3.006239 2 C dzz 70 -2.732208 3 C py
24 -2.718407 1 C dxx 56 -2.554548 2 C dyy
Vector 81 Occ=0.000000D+00 E= 1.399301D+00
MO Center= -6.9D-01, 2.4D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.902958 3 C s 43 -4.052975 2 C s
6 2.334453 1 C s 27 2.238201 1 C dyy
45 2.224639 2 C py 10 -2.133919 1 C s
24 2.118947 1 C dxx 13 -2.104503 1 C pz
68 -1.966887 3 C s 109 -1.737553 6 H s
Vector 82 Occ=0.000000D+00 E= 1.421728D+00
MO Center= 3.5D-01, 7.5D-02, 1.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.642056 2 C s 43 -7.160358 2 C s
72 5.537532 3 C s 10 -3.113755 1 C s
89 -2.292189 4 H s 129 2.045499 8 H s
83 -2.022320 3 C dxy 140 -1.925089 9 H s
12 1.900458 1 C py 69 1.780236 3 C px
Vector 83 Occ=0.000000D+00 E= 1.441467D+00
MO Center= -7.7D-01, 2.1D-01, -2.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.608565 1 C s 39 -5.240797 2 C s
68 3.959079 3 C s 28 3.486090 1 C dyz
29 -3.093732 1 C dzz 72 -2.994260 3 C s
99 2.922471 5 H s 6 -2.860302 1 C s
43 2.812001 2 C s 109 -2.598762 6 H s
Vector 84 Occ=0.000000D+00 E= 1.450537D+00
MO Center= 2.0D-01, 3.8D-02, -1.2D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.396664 2 C s 10 -4.479746 1 C s
41 -3.847860 2 C py 44 -3.707893 2 C px
69 2.995588 3 C px 43 -2.949013 2 C s
68 -2.962310 3 C s 72 2.799021 3 C s
74 2.795047 3 C py 29 2.736890 1 C dzz
Vector 85 Occ=0.000000D+00 E= 1.482311D+00
MO Center= 4.0D-01, -2.8D-01, 9.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.232694 3 C s 10 9.409276 1 C s
39 -7.963267 2 C s 72 -6.185192 3 C s
85 -4.713973 3 C dyy 64 -4.325095 3 C s
35 3.865599 2 C s 6 -3.688587 1 C s
82 -3.078865 3 C dxx 29 -3.017742 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.508197D+00
MO Center= 5.1D-01, -9.4D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.034819 1 C s 68 8.097018 3 C s
44 5.851646 2 C px 43 -4.629517 2 C s
39 -4.576146 2 C s 130 -3.850062 8 H s
73 -2.795659 3 C px 129 -2.750856 8 H s
10 2.717060 1 C s 121 -2.682535 7 H s
Vector 87 Occ=0.000000D+00 E= 1.518731D+00
MO Center= -1.1D-01, 1.8D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.642334 2 C s 26 -3.633929 1 C dxz
14 3.398155 1 C s 99 -3.113242 5 H s
43 -2.426023 2 C s 44 1.990906 2 C px
107 1.886978 5 H pz 55 -1.863940 2 C dxz
120 -1.771191 7 H s 100 -1.699771 5 H s
Vector 88 Occ=0.000000D+00 E= 1.534512D+00
MO Center= -2.9D-02, 1.7D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.447845 2 C s 14 -11.139033 1 C s
39 -9.058568 2 C s 10 -6.004655 1 C s
72 -5.696207 3 C s 44 -4.931130 2 C px
73 4.100735 3 C px 45 -3.881704 2 C py
68 3.124359 3 C s 120 3.058167 7 H s
Vector 89 Occ=0.000000D+00 E= 1.546815D+00
MO Center= -3.5D-01, -1.4D-01, -2.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.122522 1 C s 14 4.964669 1 C s
39 -4.469723 2 C s 110 -2.656027 6 H s
73 2.574617 3 C px 100 -2.449141 5 H s
83 -2.377125 3 C dxy 45 -2.285224 2 C py
11 -2.131851 1 C px 120 2.111859 7 H s
Vector 90 Occ=0.000000D+00 E= 1.600909D+00
MO Center= -4.1D-01, 3.4D-02, -2.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.982478 1 C s 10 -5.765508 1 C s
39 5.395756 2 C s 14 5.309653 1 C s
27 4.253479 1 C dyy 89 -3.935446 4 H s
68 -3.722865 3 C s 29 3.451347 1 C dzz
139 3.060807 9 H s 43 -2.693170 2 C s
Vector 91 Occ=0.000000D+00 E= 1.696276D+00
MO Center= -3.7D-01, 3.7D-01, 1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.578397 1 C s 54 4.873133 2 C dxy
10 -4.490618 1 C s 6 4.169388 1 C s
68 3.906189 3 C s 25 3.807919 1 C dxy
72 -3.522713 3 C s 27 3.433736 1 C dyy
109 -3.163013 6 H s 56 -2.740367 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.879928D+00
MO Center= 1.8D-01, -6.7D-02, 4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.289267 7 H s 56 -7.484541 2 C dyy
82 6.798698 3 C dxx 139 -6.533721 9 H s
54 -6.140545 2 C dxy 10 -5.160816 1 C s
35 -4.356654 2 C s 39 4.149361 2 C s
68 -3.236495 3 C s 64 3.059513 3 C s
Vector 93 Occ=0.000000D+00 E= 1.975261D+00
MO Center= 4.5D-01, -3.7D-02, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.612477 2 C dxx 64 -6.397455 3 C s
129 6.423451 8 H s 43 5.917633 2 C s
85 -5.911379 3 C dyy 6 -5.591278 1 C s
10 5.322530 1 C s 82 -5.218873 3 C dxx
14 -5.157881 1 C s 35 4.702782 2 C s
Vector 94 Occ=0.000000D+00 E= 2.629348D+00
MO Center= -9.1D-01, 2.3D-02, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.095248 6 H s 68 -2.326312 3 C s
89 -2.331153 4 H s 39 2.105870 2 C s
119 2.007256 7 H s 12 1.962488 1 C py
139 -1.816162 9 H s 82 1.629536 3 C dxx
41 -1.579540 2 C py 43 1.562189 2 C s
Vector 95 Occ=0.000000D+00 E= 2.640790D+00
MO Center= -1.1D+00, 5.0D-01, -3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.401818 2 C s 72 -4.949360 3 C s
39 -3.332822 2 C s 89 -2.809848 4 H s
99 2.343953 5 H s 14 -1.725881 1 C s
13 -1.677923 1 C pz 45 -1.456424 2 C py
68 1.455874 3 C s 17 1.326936 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.741774D+00
MO Center= 4.1D-01, -2.3D-01, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.999598 7 H s 129 -3.814273 8 H s
10 -2.762204 1 C s 14 2.305323 1 C s
39 2.309849 2 C s 35 -1.994943 2 C s
64 1.917001 3 C s 56 -1.813406 2 C dyy
72 -1.596396 3 C s 82 1.398651 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.767544D+00
MO Center= 4.3D-01, 2.5D-02, 8.2D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.369660 2 C s 89 -1.357235 4 H s
14 -1.190948 1 C s 38 -1.163471 2 C pz
67 -1.003841 3 C pz 34 0.925767 2 C pz
26 0.866193 1 C dxz 68 -0.870410 3 C s
72 -0.831412 3 C s 63 0.813916 3 C pz
Vector 98 Occ=0.000000D+00 E= 2.825648D+00
MO Center= 1.1D+00, -2.3D-01, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.531611 3 C s 139 4.534865 9 H s
43 -4.020564 2 C s 45 2.548179 2 C py
119 2.448215 7 H s 68 -2.211560 3 C s
41 -2.054942 2 C py 39 2.039312 2 C s
64 -2.024500 3 C s 129 1.912567 8 H s
Vector 99 Occ=0.000000D+00 E= 2.889761D+00
MO Center= 6.2D-01, -3.3D-01, 5.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.426391 3 C s 109 -1.357805 6 H s
43 1.331068 2 C s 67 1.246871 3 C pz
38 -1.209785 2 C pz 139 -0.969708 9 H s
63 -0.867128 3 C pz 34 0.822037 2 C pz
12 -0.752052 1 C py 129 -0.752221 8 H s
Vector 100 Occ=0.000000D+00 E= 2.971832D+00
MO Center= 4.7D-01, -1.4D-01, 4.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.414451 2 C s 69 3.310899 3 C px
41 -3.083832 2 C py 129 2.624144 8 H s
119 2.538935 7 H s 43 -2.500405 2 C s
40 -2.216507 2 C px 14 2.133182 1 C s
68 -1.996908 3 C s 139 -1.962173 9 H s
Vector 101 Occ=0.000000D+00 E= 3.013289D+00
MO Center= -8.2D-01, 8.4D-02, -1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.258688 1 C s 6 -4.536412 1 C s
99 4.532171 5 H s 89 4.259843 4 H s
109 4.068291 6 H s 64 -3.681326 3 C s
129 3.415726 8 H s 43 -3.000269 2 C s
139 2.784653 9 H s 35 2.676197 2 C s
Vector 102 Occ=0.000000D+00 E= 3.103219D+00
MO Center= 2.1D-02, -6.4D-02, -7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.343583 6 H s 12 1.500208 1 C py
64 -1.213302 3 C s 139 1.169465 9 H s
119 -1.118167 7 H s 129 1.097251 8 H s
82 -1.043116 3 C dxx 35 1.003407 2 C s
6 -0.932269 1 C s 54 0.933979 2 C dxy
Vector 103 Occ=0.000000D+00 E= 3.147282D+00
MO Center= -2.5D-01, -3.6D-03, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.314768 1 C s 43 2.130190 2 C s
72 -1.842640 3 C s 39 -1.823669 2 C s
40 1.580543 2 C px 99 1.502034 5 H s
119 -1.441134 7 H s 85 -1.276740 3 C dyy
89 -1.253456 4 H s 35 1.186967 2 C s
Vector 104 Occ=0.000000D+00 E= 3.160673D+00
MO Center= 1.4D-01, -5.8D-02, 3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.532781 1 C s 53 1.975158 2 C dxx
119 -1.927146 7 H s 35 1.784094 2 C s
85 -1.606573 3 C dyy 40 1.486341 2 C px
70 -1.413251 3 C py 72 1.291385 3 C s
64 -1.176640 3 C s 43 -1.148053 2 C s
Vector 105 Occ=0.000000D+00 E= 3.169497D+00
MO Center= 3.9D-01, -3.3D-01, 6.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.143376 5 H s 10 -1.356532 1 C s
26 1.280184 1 C dxz 13 -1.266180 1 C pz
80 0.991452 3 C dyz 78 0.821602 3 C dxz
49 0.781009 2 C dxz 40 -0.739984 2 C px
9 -0.719904 1 C pz 43 -0.695744 2 C s
Vector 106 Occ=0.000000D+00 E= 3.193255D+00
MO Center= 2.7D-01, -1.1D-02, 3.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.967420 3 C s 64 -2.320789 3 C s
119 -2.309206 7 H s 10 2.194328 1 C s
139 1.808370 9 H s 40 1.561434 2 C px
69 -1.561698 3 C px 82 -1.557843 3 C dxx
89 -1.469227 4 H s 54 -1.351088 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.226505D+00
MO Center= -5.0D-01, 3.5D-02, -7.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.884894 3 C s 109 1.879900 6 H s
25 -1.209528 1 C dxy 28 -1.176578 1 C dyz
41 1.054560 2 C py 43 -1.021273 2 C s
14 1.000493 1 C s 26 -0.975621 1 C dxz
83 -0.956600 3 C dxy 39 -0.847101 2 C s
Vector 108 Occ=0.000000D+00 E= 3.299270D+00
MO Center= 3.1D-02, 6.5D-02, 2.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.805314 2 C px 68 1.615636 3 C s
10 1.498025 1 C s 69 -1.434670 3 C px
119 -1.401850 7 H s 43 -1.275086 2 C s
83 -1.258349 3 C dxy 41 1.035027 2 C py
11 0.909363 1 C px 99 0.880674 5 H s
Vector 109 Occ=0.000000D+00 E= 3.381213D+00
MO Center= 4.6D-01, 2.1D-01, 3.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.514618 1 C s 40 3.041343 2 C px
39 -2.980583 2 C s 85 -1.999228 3 C dyy
72 1.758164 3 C s 129 1.738146 8 H s
120 -1.614568 7 H s 45 1.570554 2 C py
53 1.577185 2 C dxx 35 1.531392 2 C s
Vector 110 Occ=0.000000D+00 E= 3.405129D+00
MO Center= -1.2D-01, -3.0D-02, 3.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.802782 1 C s 72 3.319179 3 C s
43 -2.922478 2 C s 40 2.798237 2 C px
11 1.701356 1 C px 68 -1.346633 3 C s
14 1.262365 1 C s 45 1.243168 2 C py
39 -1.228918 2 C s 27 -1.116410 1 C dyy
Vector 111 Occ=0.000000D+00 E= 3.422901D+00
MO Center= 1.1D-01, -6.0D-02, 2.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.963737 1 C s 68 -4.864373 3 C s
72 4.568833 3 C s 43 -3.019892 2 C s
40 2.568495 2 C px 11 2.423249 1 C px
6 -2.054400 1 C s 44 -1.917178 2 C px
41 -1.701389 2 C py 29 -1.688774 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.494865D+00
MO Center= -2.4D-01, -2.7D-02, -4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.929117 9 H s 68 -2.051051 3 C s
39 1.822835 2 C s 64 -1.808431 3 C s
25 1.740895 1 C dxy 41 -1.673428 2 C py
82 -1.612530 3 C dxx 65 -1.564508 3 C px
145 -1.495762 9 H px 129 1.201065 8 H s
Vector 113 Occ=0.000000D+00 E= 3.524573D+00
MO Center= -3.3D-01, 1.4D-01, -5.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.199952 6 H s 13 2.013921 1 C pz
72 -1.999992 3 C s 89 1.946435 4 H s
43 1.880002 2 C s 129 -1.805803 8 H s
27 -1.765598 1 C dyy 9 1.651475 1 C pz
6 -1.477191 1 C s 55 1.347925 2 C dxz
Vector 114 Occ=0.000000D+00 E= 3.568392D+00
MO Center= -4.6D-01, 1.8D-01, -3.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.148205 6 H s 9 2.058045 1 C pz
68 -2.027186 3 C s 99 -2.036110 5 H s
39 1.857212 2 C s 26 -1.809493 1 C dxz
8 1.152711 1 C py 12 1.157865 1 C py
64 1.158276 3 C s 14 1.112806 1 C s
Vector 115 Occ=0.000000D+00 E= 3.595894D+00
MO Center= 6.2D-02, -1.0D-01, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.617356 2 C s 99 2.583607 5 H s
43 -2.372690 2 C s 129 -2.019720 8 H s
66 -1.978928 3 C py 9 -1.773531 1 C pz
119 -1.765567 7 H s 35 1.489610 2 C s
83 1.475124 3 C dxy 89 -1.440428 4 H s
Vector 116 Occ=0.000000D+00 E= 3.629029D+00
MO Center= -5.9D-01, 2.6D-01, -4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.226347 4 H s 8 -2.682552 1 C py
12 -2.592202 1 C py 28 2.441308 1 C dyz
109 -2.158847 6 H s 14 2.129090 1 C s
39 1.710664 2 C s 44 1.466049 2 C px
53 1.464518 2 C dxx 72 -1.127110 3 C s
Vector 117 Occ=0.000000D+00 E= 3.663261D+00
MO Center= -8.2D-02, 1.2D-02, -2.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.615947 8 H s 64 4.283729 3 C s
85 3.766991 3 C dyy 53 -3.463124 2 C dxx
43 3.420380 2 C s 119 3.258961 7 H s
14 -3.117759 1 C s 39 -3.126004 2 C s
139 -2.846311 9 H s 82 2.726547 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.673701D+00
MO Center= 2.8D-01, -7.9D-02, 2.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.156460 3 C s 139 -1.922167 9 H s
109 -1.842945 6 H s 82 1.692563 3 C dxx
129 -1.590576 8 H s 39 -1.443919 2 C s
43 1.436902 2 C s 53 -1.237376 2 C dxx
85 1.213617 3 C dyy 8 -1.123470 1 C py
Vector 119 Occ=0.000000D+00 E= 3.729765D+00
MO Center= -2.4D-01, 1.6D-01, -7.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.989455 7 H s 54 2.826589 2 C dxy
37 2.010386 2 C py 25 1.923691 1 C dxy
56 1.495581 2 C dyy 72 -1.361595 3 C s
43 1.316215 2 C s 139 -1.265043 9 H s
35 1.187019 2 C s 89 1.090310 4 H s
Vector 120 Occ=0.000000D+00 E= 3.775935D+00
MO Center= 2.2D-01, -8.8D-02, 5.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.967483 2 C dxy 68 2.989550 3 C s
83 -2.894345 3 C dxy 41 2.548016 2 C py
139 2.483872 9 H s 39 -2.318470 2 C s
70 2.312867 3 C py 14 2.276293 1 C s
37 2.162000 2 C py 119 -2.135835 7 H s
Vector 121 Occ=0.000000D+00 E= 3.812139D+00
MO Center= -7.3D-01, 2.0D-01, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.839769 2 C s 119 -2.851850 7 H s
56 2.756865 2 C dyy 14 -1.992206 1 C s
129 -1.880987 8 H s 72 -1.720167 3 C s
35 1.607478 2 C s 6 1.435249 1 C s
83 1.438612 3 C dxy 39 -1.410738 2 C s
Vector 122 Occ=0.000000D+00 E= 3.835138D+00
MO Center= -9.1D-02, -5.6D-02, -4.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.650937 9 H s 82 -3.294655 3 C dxx
119 -2.525233 7 H s 56 2.419196 2 C dyy
65 -1.864303 3 C px 54 1.599951 2 C dxy
64 -1.470556 3 C s 6 1.373504 1 C s
145 -1.305654 9 H px 99 -1.121189 5 H s
Vector 123 Occ=0.000000D+00 E= 3.937193D+00
MO Center= 9.8D-01, -2.9D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.975362 2 C s 72 -0.806462 3 C s
124 -0.654545 7 H pz 134 -0.656376 8 H pz
144 -0.648855 9 H pz 14 -0.572176 1 C s
55 -0.569514 2 C dxz 137 0.566210 8 H pz
127 0.550820 7 H pz 86 0.510350 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.953440D+00
MO Center= 6.3D-01, -2.8D-01, 6.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.414156 3 C s 14 -1.263104 1 C s
10 -1.248240 1 C s 65 0.868174 3 C px
39 -0.863784 2 C s 56 0.840376 2 C dyy
6 0.781330 1 C s 143 -0.767503 9 H py
53 -0.739406 2 C dxx 43 0.733432 2 C s
Vector 125 Occ=0.000000D+00 E= 3.962574D+00
MO Center= -1.0D+00, -8.5D-02, 6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.512064 2 C s 68 -1.202770 3 C s
39 0.785096 2 C s 26 0.766276 1 C dxz
72 -0.743020 3 C s 112 -0.692962 6 H px
14 -0.670221 1 C s 102 0.656247 5 H px
83 0.592461 3 C dxy 41 -0.543233 2 C py
Vector 126 Occ=0.000000D+00 E= 3.996646D+00
MO Center= 1.0D+00, -9.4D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.926388 3 C dxz 78 0.862694 3 C dxz
144 -0.733309 9 H pz 134 0.701511 8 H pz
147 0.649945 9 H pz 137 -0.640437 8 H pz
86 -0.609504 3 C dyz 80 0.585254 3 C dyz
72 -0.474632 3 C s 14 0.406046 1 C s
Vector 127 Occ=0.000000D+00 E= 4.008169D+00
MO Center= 7.0D-01, 2.4D-01, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.990385 2 C s 72 -0.956128 3 C s
124 -0.847422 7 H pz 127 0.759114 7 H pz
57 -0.729580 2 C dyz 51 0.665104 2 C dyz
134 0.510891 8 H pz 144 0.486947 9 H pz
147 -0.440597 9 H pz 45 -0.411791 2 C py
Vector 128 Occ=0.000000D+00 E= 4.047905D+00
MO Center= -6.6D-01, 2.2D-01, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.885913 1 C s 39 -2.891982 2 C s
68 1.920504 3 C s 72 -1.797170 3 C s
119 1.518944 7 H s 36 -1.349637 2 C px
139 -1.348206 9 H s 54 -1.328495 2 C dxy
7 -1.244710 1 C px 129 -1.250172 8 H s
Vector 129 Occ=0.000000D+00 E= 4.069333D+00
MO Center= -7.7D-01, 4.7D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.398504 3 C s 43 -3.833514 2 C s
45 2.085039 2 C py 54 -1.730287 2 C dxy
40 1.446064 2 C px 39 1.177117 2 C s
10 1.171251 1 C s 82 1.166582 3 C dxx
6 -1.121540 1 C s 73 -1.088374 3 C px
Vector 130 Occ=0.000000D+00 E= 4.113019D+00
MO Center= -1.1D+00, 5.6D-01, -3.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.171721 2 C s 13 -0.959206 1 C pz
14 0.855610 1 C s 35 -0.834851 2 C s
56 -0.808220 2 C dyy 10 -0.787111 1 C s
119 0.786971 7 H s 94 -0.736492 4 H pz
43 -0.701908 2 C s 40 -0.692353 2 C px
Vector 131 Occ=0.000000D+00 E= 4.125083D+00
MO Center= -3.6D-01, -2.5D-01, -3.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.207249 2 C s 10 -1.551636 1 C s
40 -1.373478 2 C px 56 -1.256598 2 C dyy
68 -1.212479 3 C s 35 -1.156061 2 C s
119 1.018658 7 H s 64 0.970724 3 C s
27 0.963933 1 C dyy 69 0.869970 3 C px
Vector 132 Occ=0.000000D+00 E= 4.161747D+00
MO Center= -3.9D-01, 2.0D-01, 2.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.986896 7 H s 56 1.905925 2 C dyy
39 -1.622076 2 C s 54 1.592639 2 C dxy
129 -1.267162 8 H s 10 1.201816 1 C s
40 1.201395 2 C px 85 1.175653 3 C dyy
83 1.105668 3 C dxy 12 -1.067583 1 C py
Vector 133 Occ=0.000000D+00 E= 4.198118D+00
MO Center= -5.2D-01, 4.8D-01, -1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.420572 1 C s 68 -2.963982 3 C s
40 1.962367 2 C px 11 1.645519 1 C px
41 -1.467177 2 C py 72 1.243775 3 C s
70 -1.170169 3 C py 54 0.794892 2 C dxy
115 -0.737822 6 H px 44 -0.718325 2 C px
Vector 134 Occ=0.000000D+00 E= 4.246893D+00
MO Center= 1.3D-01, -3.1D-02, 6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.838518 3 C s 39 5.458403 2 C s
72 2.481299 3 C s 41 -2.442732 2 C py
43 -2.341722 2 C s 64 2.349047 3 C s
35 -2.257002 2 C s 53 -2.042579 2 C dxx
119 2.016574 7 H s 70 -1.931768 3 C py
Vector 135 Occ=0.000000D+00 E= 4.435960D+00
MO Center= 1.0D-02, 1.2D-02, 1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.282977 2 C s 139 2.815179 9 H s
14 2.427948 1 C s 68 -2.410284 3 C s
43 -2.257409 2 C s 82 -2.117690 3 C dxx
119 -1.995687 7 H s 129 1.717949 8 H s
54 1.434942 2 C dxy 145 -1.261204 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641354D+00
MO Center= 7.2D-01, -3.5D-01, 9.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.289915 1 C s 43 -3.803011 2 C s
129 -2.381594 8 H s 68 2.271003 3 C s
53 -1.908020 2 C dxx 44 1.898457 2 C px
85 1.906339 3 C dyy 35 -1.770963 2 C s
139 -1.689208 9 H s 6 1.534430 1 C s
Vector 137 Occ=0.000000D+00 E= 4.904894D+00
MO Center= 5.1D-02, 3.4D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.071112 2 C dxx 6 1.903440 1 C s
139 -1.786661 9 H s 7 1.659437 1 C px
10 -1.648030 1 C s 24 1.577619 1 C dxx
36 1.441446 2 C px 64 1.349244 3 C s
82 1.336937 3 C dxx 35 -1.271063 2 C s
Vector 138 Occ=0.000000D+00 E= 5.064090D+00
MO Center= -6.5D-01, -2.1D-01, -9.0D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.531932 2 C px 14 1.203899 1 C s
9 -1.156502 1 C pz 72 -1.096030 3 C s
74 -0.927584 3 C py 99 0.808046 5 H s
109 -0.804473 6 H s 73 -0.768867 3 C px
20 0.764228 1 C dxz 66 0.760340 3 C py
Vector 139 Occ=0.000000D+00 E= 5.072558D+00
MO Center= -6.6D-01, 1.3D-01, 4.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.941981 2 C s 72 -2.372428 3 C s
73 1.329266 3 C px 119 1.211482 7 H s
45 -1.155785 2 C py 14 -1.075220 1 C s
89 -0.927558 4 H s 9 -0.912299 1 C pz
39 -0.848177 2 C s 130 0.823288 8 H s
Vector 140 Occ=0.000000D+00 E= 5.148134D+00
MO Center= -6.1D-01, -2.5D-02, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.649961 2 C dxy 119 -1.810324 7 H s
8 1.401629 1 C py 66 1.372262 3 C py
82 -1.157116 3 C dxx 139 1.130289 9 H s
44 1.087141 2 C px 14 0.955682 1 C s
37 0.959788 2 C py 22 -0.930233 1 C dyz
Vector 141 Occ=0.000000D+00 E= 5.191605D+00
MO Center= 9.2D-01, -8.8D-03, 8.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.351317 2 C py 66 2.057529 3 C py
43 -1.971493 2 C s 83 -1.920795 3 C dxy
65 -1.824265 3 C px 35 -1.528659 2 C s
39 1.401900 2 C s 54 1.324284 2 C dxy
56 -1.319720 2 C dyy 72 1.286098 3 C s
Vector 142 Occ=0.000000D+00 E= 8.651563D+00
MO Center= 6.9D-01, -2.1D-01, 8.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.343689 3 C s 39 4.640075 2 C s
35 4.472678 2 C s 43 -4.407858 2 C s
68 3.426748 3 C s 14 2.765793 1 C s
76 -2.283168 3 C dxx 79 -2.256794 3 C dyy
81 -2.262424 3 C dzz 47 -2.229147 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811642D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.032982 1 C s 6 6.603978 1 C s
21 -3.155962 1 C dyy 23 -3.165053 1 C dzz
18 -3.123248 1 C dxx 27 -2.516881 1 C dyy
29 -2.423552 1 C dzz 24 -2.398783 1 C dxx
43 -2.354437 2 C s 2 -1.790740 1 C s
Vector 144 Occ=0.000000D+00 E= 8.951192D+00
MO Center= 6.2D-01, -1.6D-01, 7.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.811845 2 C s 68 -5.912230 3 C s
35 4.379301 2 C s 64 -4.282909 3 C s
72 3.364586 3 C s 43 -3.331833 2 C s
10 -2.443225 1 C s 50 -2.307026 2 C dyy
52 -2.296457 2 C dzz 47 -2.262571 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463343D+01
MO Center= 6.7D-01, -2.4D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.197371 2 C s 39 5.040403 2 C s
64 4.961944 3 C s 68 4.594613 3 C s
35 3.524283 2 C s 14 3.283361 1 C s
60 -3.267943 3 C s 31 -2.891346 2 C s
53 -2.033522 2 C dxx 56 -2.012132 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531227D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.559557 1 C s 6 5.786118 1 C s
2 -4.445351 1 C s 27 -2.806713 1 C dyy
23 -2.728640 1 C dzz 21 -2.708785 1 C dyy
18 -2.673439 1 C dxx 24 -2.643384 1 C dxx
39 -2.643516 2 C s 29 -2.611451 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.562230D+01
MO Center= 6.5D-01, -1.4D-01, 7.2D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.185543 2 C s 68 -6.922919 3 C s
43 -4.929350 2 C s 72 4.515894 3 C s
35 4.177613 2 C s 64 -3.778704 3 C s
31 -3.393323 2 C s 60 3.064760 3 C s
53 -2.441129 2 C dxx 58 -2.312330 2 C dzz
center of mass
--------------
x = 0.05171237 y = -0.00346844 z = 0.00409347
moments of inertia (a.u.)
------------------
69.516640747258 59.716694022607 -19.248541195970
59.716694022607 165.176809049016 9.762857142685
-19.248541195970 9.762857142685 218.375283522291
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.144287 -0.072144 -0.072144 0.000000
1 0 1 0 0.077641 0.038820 0.038820 0.000000
1 0 0 1 -0.002426 -0.001213 -0.001213 0.000000
2 2 0 0 -14.615507 -58.036233 -58.036233 101.456959
2 1 1 0 0.038773 17.850210 17.850210 -35.661647
2 1 0 1 0.182536 -5.927248 -5.927248 12.037032
2 0 2 0 -14.243028 -28.876307 -28.876307 43.509586
2 0 1 1 -0.131027 2.986824 2.986824 -6.104675
2 0 0 2 -16.366147 -11.753306 -11.753306 7.140464
Task times cpu: 17.4s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17378221 0.38112013 -0.14497725
2 C 6.0000 0.31662279 0.35115913 0.00422475
3 C 6.0000 1.05046879 -0.74498388 0.15582575
4 H 1.0000 -1.50968621 1.32936513 -0.57073825
5 H 1.0000 -1.66349121 0.28408313 0.82745275
6 H 1.0000 -1.52811521 -0.42653588 -0.78499725
7 H 1.0000 0.81609979 1.31533713 -0.00659225
8 H 1.0000 0.60068579 -1.73036788 0.17512675
9 H 1.0000 2.12465079 -0.69565388 0.26930875
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8568856168
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53985
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62068
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -161.58217
24 Torsion 3 2 1 5 79.99783
25 Torsion 3 2 1 6 -40.51675
26 Torsion 4 1 2 7 18.97586
27 Torsion 5 1 2 7 -99.44414
28 Torsion 6 1 2 7 140.04128
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17378221 0.38112013 -0.14497725
C 0.31662279 0.35115913 0.00422475
C 1.05046879 -0.74498388 0.15582575
H -1.50968621 1.32936513 -0.57073825
H -1.66349121 0.28408313 0.82745275
H -1.52811521 -0.42653588 -0.78499725
H 0.81609979 1.31533713 -0.00659225
H 0.60068579 -1.73036788 0.17512675
H 2.12465079 -0.69565388 0.26930875
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 139.3
Time prior to 1st pass: 139.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9490839857 -1.89D+02 3.97D-04 8.11D-03 143.5
d= 0,ls=0.0,diis 2 -117.9506135156 -1.53D-03 5.78D-05 5.55D-05 148.0
d= 0,ls=0.0,diis 3 -117.9506294314 -1.59D-05 1.23D-05 3.47D-06 152.2
d= 0,ls=0.0,diis 4 -117.9506293899 4.15D-08 6.68D-06 3.97D-06 156.5
Total DFT energy = -117.950629389874
One electron energy = -297.133612061097
Coulomb energy = 126.835739234913
Exchange-Corr. energy = -18.509642180471
Nuclear repulsion energy = 70.856885616780
Numeric. integr. density = 23.999997997141
Total iterative time = 17.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017851D+01
MO Center= 3.2D-01, 3.5D-01, 4.3D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452882 2 C s
39 0.069075 2 C s 43 -0.048802 2 C s
35 0.029987 2 C s 72 0.025805 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016874D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452971 1 C s
10 0.058594 1 C s 6 0.035221 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016254D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452946 3 C s
68 0.058441 3 C s 64 0.036611 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907861D-01
MO Center= 7.9D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343823 2 C s 64 0.256506 3 C s
6 0.254038 1 C s 39 0.137457 2 C s
31 -0.128649 2 C s 68 0.097596 3 C s
60 -0.096649 3 C s 2 -0.093507 1 C s
30 -0.086635 2 C s 10 0.082539 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895439D-01
MO Center= -2.6D-01, 7.3D-03, -2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340933 1 C s 64 -0.307843 3 C s
10 0.149965 1 C s 2 -0.126037 1 C s
68 -0.115627 3 C s 36 -0.111788 2 C px
60 0.110573 3 C s 89 0.087033 4 H s
1 -0.084093 1 C s 32 -0.080083 2 C px
Vector 6 Occ=2.000000D+00 E=-5.572196D-01
MO Center= 3.8D-01, -7.6D-02, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301411 2 C s 64 -0.233180 3 C s
119 0.138629 7 H s 39 0.133800 2 C s
6 -0.130035 1 C s 129 -0.116399 8 H s
66 0.115337 3 C py 118 0.114389 7 H s
68 -0.109591 3 C s 31 -0.101790 2 C s
Vector 7 Occ=2.000000D+00 E=-4.708825D-01
MO Center= 4.7D-01, -1.3D-02, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204639 3 C px 139 0.172861 9 H s
37 0.161414 2 C py 61 0.150941 3 C px
8 0.124620 1 C py 138 0.124834 9 H s
119 0.121815 7 H s 33 0.119117 2 C py
89 0.117308 4 H s 69 0.096659 3 C px
Vector 8 Occ=2.000000D+00 E=-4.276164D-01
MO Center= 1.8D-02, -3.5D-01, -3.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224278 3 C py 129 -0.183104 8 H s
36 0.172245 2 C px 62 0.164774 3 C py
7 -0.157002 1 C px 128 -0.125714 8 H s
32 0.120950 2 C px 37 -0.119797 2 C py
8 -0.115706 1 C py 109 0.115041 6 H s
Vector 9 Occ=2.000000D+00 E=-4.180979D-01
MO Center= -1.2D+00, 2.6D-01, 2.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275470 1 C pz 99 0.219392 5 H s
5 0.196666 1 C pz 13 0.167632 1 C pz
98 0.154975 5 H s 109 -0.153264 6 H s
38 0.107088 2 C pz 108 -0.106570 6 H s
100 0.093085 5 H s 89 -0.072240 4 H s
Vector 10 Occ=2.000000D+00 E=-3.765178D-01
MO Center= -4.9D-01, 3.1D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.220624 1 C py 89 0.208536 4 H s
4 0.157845 1 C py 65 -0.158076 3 C px
88 0.150267 4 H s 12 0.148181 1 C py
37 -0.123793 2 C py 139 -0.122600 9 H s
109 -0.118791 6 H s 61 -0.115881 3 C px
Vector 11 Occ=2.000000D+00 E=-3.481788D-01
MO Center= 3.0D-01, -7.3D-03, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.183648 7 H s 7 0.173288 1 C px
36 -0.163793 2 C px 129 -0.143258 8 H s
37 -0.133805 2 C py 118 -0.133188 7 H s
139 0.133134 9 H s 3 0.119677 1 C px
65 0.113934 3 C px 66 0.113381 3 C py
Vector 12 Occ=2.000000D+00 E=-2.617066D-01
MO Center= 5.2D-01, -2.1D-01, 9.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275085 3 C pz 38 0.252977 2 C pz
71 0.235945 3 C pz 42 0.214154 2 C pz
63 0.183085 3 C pz 34 0.167517 2 C pz
99 -0.104152 5 H s 100 -0.091335 5 H s
9 -0.083870 1 C pz 98 -0.068684 5 H s
Vector 13 Occ=0.000000D+00 E=-5.415390D-03
MO Center= 3.2D-01, -2.6D-01, 3.4D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.035814 1 C s 101 -0.997163 5 H s
46 0.700888 2 C pz 43 -0.676198 2 C s
75 -0.649138 3 C pz 44 0.487400 2 C px
111 0.395336 6 H s 42 0.379028 2 C pz
100 -0.353594 5 H s 71 -0.333344 3 C pz
Vector 14 Occ=0.000000D+00 E=-4.447022D-03
MO Center= -5.0D-01, 3.8D-01, -3.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.512663 1 C s 43 -3.722999 2 C s
72 2.712935 3 C s 44 1.621450 2 C px
121 -1.454675 7 H s 45 1.179792 2 C py
111 -1.107063 6 H s 131 -1.058910 8 H s
91 -1.041207 4 H s 101 -0.716248 5 H s
Vector 15 Occ=0.000000D+00 E= 1.526429D-02
MO Center= 5.0D-01, 4.5D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.285713 1 C s 121 2.569981 7 H s
72 -2.348514 3 C s 141 1.638071 9 H s
43 -1.392732 2 C s 111 -1.348451 6 H s
45 -1.338942 2 C py 101 -1.042491 5 H s
91 -0.595525 4 H s 131 -0.591230 8 H s
Vector 16 Occ=0.000000D+00 E= 1.723986D-02
MO Center= 4.7D-01, -7.0D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.459786 3 C s 131 -2.317705 8 H s
43 -1.855970 2 C s 91 1.718800 4 H s
141 -1.477872 9 H s 121 1.190976 7 H s
74 -0.555673 3 C py 15 0.502422 1 C px
16 -0.431894 1 C py 44 0.363037 2 C px
Vector 17 Occ=0.000000D+00 E= 3.772330D-02
MO Center= -1.5D+00, 3.9D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.741567 2 C s 72 -5.075242 3 C s
101 -4.057424 5 H s 91 2.303024 4 H s
111 1.909493 6 H s 45 -1.629971 2 C py
73 1.614063 3 C px 17 1.592977 1 C pz
14 -1.304572 1 C s 131 0.932402 8 H s
Vector 18 Occ=0.000000D+00 E= 4.560231D-02
MO Center= 8.6D-01, -3.1D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.986317 9 H s 43 5.587936 2 C s
131 -4.971283 8 H s 121 -4.873032 7 H s
73 -3.517868 3 C px 44 3.389930 2 C px
74 -3.088181 3 C py 72 -2.997167 3 C s
45 1.810437 2 C py 91 1.398122 4 H s
Vector 19 Occ=0.000000D+00 E= 5.282479D-02
MO Center= -8.1D-01, -3.2D-01, -8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.261043 2 C s 111 -4.016493 6 H s
91 3.959646 4 H s 72 -3.671930 3 C s
131 3.364936 8 H s 14 -2.085820 1 C s
73 2.025128 3 C px 16 -1.704721 1 C py
141 -1.592855 9 H s 44 -1.248234 2 C px
Vector 20 Occ=0.000000D+00 E= 7.954227D-02
MO Center= -7.5D-01, -1.6D-01, -6.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.166872 3 C s 43 -3.466914 2 C s
14 -3.368850 1 C s 15 -2.647368 1 C px
44 -2.522476 2 C px 45 2.481819 2 C py
101 -2.137288 5 H s 74 2.101048 3 C py
131 1.672363 8 H s 16 -1.631045 1 C py
Vector 21 Occ=0.000000D+00 E= 8.783959D-02
MO Center= 3.7D-01, -2.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.923278 2 C s 72 -6.427883 3 C s
14 -2.947950 1 C s 45 -2.948868 2 C py
111 2.513173 6 H s 16 1.910005 1 C py
121 1.581513 7 H s 74 -1.345155 3 C py
73 1.279107 3 C px 101 -1.272177 5 H s
Vector 22 Occ=0.000000D+00 E= 9.041235D-02
MO Center= 8.4D-02, -9.9D-02, 6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.130388 2 C s 72 -17.341104 3 C s
14 -15.714661 1 C s 45 -8.085892 2 C py
121 6.909137 7 H s 73 5.944502 3 C px
44 -4.998370 2 C px 15 -4.940171 1 C px
141 -3.579139 9 H s 131 2.752062 8 H s
Vector 23 Occ=0.000000D+00 E= 1.068029D-01
MO Center= -4.6D-01, 9.3D-01, 2.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.989386 2 C s 14 -8.907915 1 C s
72 -5.873943 3 C s 111 -3.572251 6 H s
45 -3.038964 2 C py 17 -2.769075 1 C pz
101 2.646951 5 H s 131 2.527797 8 H s
73 2.504966 3 C px 141 -2.507520 9 H s
Vector 24 Occ=0.000000D+00 E= 1.149970D-01
MO Center= 1.3D-01, 2.4D-01, -5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.005587 1 C s 72 -5.836269 3 C s
44 5.622829 2 C px 43 -5.489757 2 C s
45 -3.233246 2 C py 16 3.117270 1 C py
73 -2.107860 3 C px 15 1.657045 1 C px
111 1.645923 6 H s 46 1.538193 2 C pz
Vector 25 Occ=0.000000D+00 E= 1.232879D-01
MO Center= -8.7D-01, 4.6D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.722648 1 C s 91 -3.469093 4 H s
111 -2.899056 6 H s 44 2.655584 2 C px
141 -2.595716 9 H s 72 2.438730 3 C s
101 -2.347010 5 H s 39 -1.342146 2 C s
74 -1.255381 3 C py 68 -1.228363 3 C s
Vector 26 Occ=0.000000D+00 E= 1.370828D-01
MO Center= 3.8D-01, 5.7D-01, -8.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.103167 1 C s 72 -7.209224 3 C s
121 6.024654 7 H s 45 -4.627078 2 C py
43 -3.309846 2 C s 111 -2.952557 6 H s
74 -2.091128 3 C py 141 2.010843 9 H s
131 -1.990815 8 H s 39 1.561115 2 C s
Vector 27 Occ=0.000000D+00 E= 1.390317D-01
MO Center= 3.2D-01, -1.2D-01, 1.4D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.840303 1 C s 72 -11.214881 3 C s
44 10.070261 2 C px 15 6.116999 1 C px
74 -6.046254 3 C py 46 4.121485 2 C pz
131 -3.635299 8 H s 101 3.583429 5 H s
43 -3.256660 2 C s 17 -2.653103 1 C pz
Vector 28 Occ=0.000000D+00 E= 1.407880D-01
MO Center= 3.6D-01, -3.9D-01, -1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.963584 1 C s 72 -12.323158 3 C s
44 5.796342 2 C px 91 -4.277534 4 H s
141 4.161619 9 H s 43 -3.096714 2 C s
131 2.554107 8 H s 101 2.501598 5 H s
73 -2.479728 3 C px 16 2.443161 1 C py
Vector 29 Occ=0.000000D+00 E= 1.451805D-01
MO Center= 5.1D-01, -7.2D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.375381 1 C s 72 -18.857097 3 C s
44 15.674725 2 C px 74 -9.320623 3 C py
131 -7.227166 8 H s 15 6.962480 1 C px
45 -5.961182 2 C py 111 5.100399 6 H s
16 3.406984 1 C py 17 2.651963 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.591216D-01
MO Center= 8.4D-01, -4.8D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.403070 3 C s 73 -11.080088 3 C px
141 9.914011 9 H s 14 -9.603151 1 C s
45 8.873331 2 C py 131 -8.524204 8 H s
121 -7.115144 7 H s 74 -3.489121 3 C py
15 -3.018985 1 C px 101 2.778717 5 H s
Vector 31 Occ=0.000000D+00 E= 1.679865D-01
MO Center= -8.4D-02, 1.5D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -36.928945 3 C s 43 35.774693 2 C s
44 8.925043 2 C px 74 -8.348400 3 C py
45 -6.132131 2 C py 91 5.269370 4 H s
101 -4.974503 5 H s 121 -3.951790 7 H s
17 3.712804 1 C pz 73 3.708726 3 C px
Vector 32 Occ=0.000000D+00 E= 1.833576D-01
MO Center= -9.7D-01, 1.7D-01, -5.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.217697 3 C s 43 -11.306924 2 C s
45 7.767844 2 C py 111 -4.811721 6 H s
74 4.602475 3 C py 121 -4.448057 7 H s
44 -2.844526 2 C px 131 2.848160 8 H s
16 -2.365511 1 C py 90 -2.099142 4 H s
Vector 33 Occ=0.000000D+00 E= 2.042368D-01
MO Center= -2.6D-01, -2.6D-01, -8.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.325017 3 C s 43 -17.380824 2 C s
14 -10.470971 1 C s 45 9.836307 2 C py
44 -9.735810 2 C px 74 7.814245 3 C py
15 -3.627305 1 C px 73 -3.499364 3 C px
68 -3.001476 3 C s 91 -2.482358 4 H s
Vector 34 Occ=0.000000D+00 E= 2.148945D-01
MO Center= 7.2D-01, -9.9D-02, -2.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.701366 2 C s 14 -32.102735 1 C s
72 -28.678786 3 C s 45 -10.101372 2 C py
44 -9.299714 2 C px 15 -8.900265 1 C px
121 5.030843 7 H s 140 3.793610 9 H s
39 -3.732185 2 C s 73 2.861541 3 C px
Vector 35 Occ=0.000000D+00 E= 2.190206D-01
MO Center= -3.1D-01, 3.9D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 38.712241 2 C s 72 -29.978841 3 C s
14 -10.054327 1 C s 73 8.544516 3 C px
45 -7.719588 2 C py 74 -3.407398 3 C py
141 -3.246581 9 H s 131 2.768663 8 H s
100 -2.565416 5 H s 130 2.455811 8 H s
Vector 36 Occ=0.000000D+00 E= 2.569618D-01
MO Center= -5.1D-01, 2.0D-01, 4.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.573253 1 C s 44 15.813355 2 C px
43 -14.350567 2 C s 15 7.899151 1 C px
72 -7.440358 3 C s 74 -6.300699 3 C py
121 -6.080707 7 H s 73 -5.754446 3 C px
131 -5.655081 8 H s 141 4.872194 9 H s
Vector 37 Occ=0.000000D+00 E= 2.920741D-01
MO Center= -9.7D-01, 3.5D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.083918 1 C s 43 -13.149058 2 C s
10 8.059110 1 C s 73 6.722757 3 C px
45 -6.370762 2 C py 39 -5.982735 2 C s
121 5.891592 7 H s 100 -5.165431 5 H s
141 -5.159626 9 H s 110 -4.741688 6 H s
Vector 38 Occ=0.000000D+00 E= 3.465550D-01
MO Center= 2.7D-01, -1.5D-01, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.262802 1 C s 44 14.338430 2 C px
43 -13.658012 2 C s 73 -11.738398 3 C px
45 8.332818 2 C py 131 -7.746203 8 H s
74 -7.198472 3 C py 141 6.859978 9 H s
121 -6.696923 7 H s 10 5.977091 1 C s
Vector 39 Occ=0.000000D+00 E= 3.603071D-01
MO Center= 4.1D-01, -5.4D-01, 2.7D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.188296 3 C s 68 -9.196846 3 C s
39 7.956035 2 C s 43 -7.771996 2 C s
44 -6.049809 2 C px 14 -5.601042 1 C s
74 4.907291 3 C py 41 -4.398199 2 C py
70 -3.991492 3 C py 45 3.751998 2 C py
Vector 40 Occ=0.000000D+00 E= 4.119921D-01
MO Center= 1.2D-01, 2.6D-01, -2.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.462759 2 C s 72 -10.562691 3 C s
45 -6.570894 2 C py 68 -6.150202 3 C s
73 3.690704 3 C px 121 3.422393 7 H s
14 -2.891367 1 C s 64 2.536907 3 C s
141 -2.349386 9 H s 110 -2.035835 6 H s
Vector 41 Occ=0.000000D+00 E= 4.297099D-01
MO Center= -2.3D-01, 5.5D-03, -1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.508439 2 C s 14 -9.090327 1 C s
39 -5.700831 2 C s 73 -4.043858 3 C px
141 3.575859 9 H s 10 -3.501390 1 C s
35 2.657387 2 C s 121 -2.386097 7 H s
130 -2.353364 8 H s 15 -2.127772 1 C px
Vector 42 Occ=0.000000D+00 E= 4.379313D-01
MO Center= 3.8D-02, 1.9D-01, 1.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.333656 3 C s 43 -10.829253 2 C s
10 5.923355 1 C s 45 5.213304 2 C py
14 4.178307 1 C s 74 3.716315 3 C py
121 -3.160224 7 H s 39 -2.988429 2 C s
120 -2.742519 7 H s 90 -2.698008 4 H s
Vector 43 Occ=0.000000D+00 E= 4.568781D-01
MO Center= -9.5D-01, 4.0D-01, -6.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.569029 2 C s 72 -10.209753 3 C s
45 -4.849688 2 C py 68 -3.856854 3 C s
17 3.451183 1 C pz 74 -2.935836 3 C py
111 2.764610 6 H s 101 -2.278344 5 H s
100 -2.261299 5 H s 44 2.207639 2 C px
Vector 44 Occ=0.000000D+00 E= 4.790821D-01
MO Center= -4.2D-01, 5.6D-02, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.142232 2 C s 72 -6.949053 3 C s
73 3.032709 3 C px 16 -2.575391 1 C py
91 2.158146 4 H s 39 -2.132296 2 C s
141 -1.832819 9 H s 45 -1.687259 2 C py
74 -1.682732 3 C py 14 -1.567923 1 C s
Vector 45 Occ=0.000000D+00 E= 4.982711D-01
MO Center= 4.2D-01, -4.8D-01, 2.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.184442 3 C s 43 -17.097801 2 C s
45 7.072350 2 C py 10 5.646732 1 C s
14 5.128718 1 C s 140 -2.786176 9 H s
121 -2.718796 7 H s 16 -2.240478 1 C py
39 -2.223287 2 C s 131 -2.091465 8 H s
Vector 46 Occ=0.000000D+00 E= 5.270172D-01
MO Center= 4.7D-02, -5.3D-02, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.722090 1 C s 43 -11.582385 2 C s
14 8.172163 1 C s 72 4.274968 3 C s
39 -3.891713 2 C s 6 -3.571447 1 C s
120 3.368133 7 H s 130 -2.824378 8 H s
100 -2.256485 5 H s 27 -2.089374 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.319699D-01
MO Center= 6.1D-01, 8.5D-02, 3.6D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.476184 2 C s 72 -4.664938 3 C s
14 -2.517479 1 C s 10 -1.678153 1 C s
13 1.628647 1 C pz 39 1.498366 2 C s
90 1.294725 4 H s 120 -1.187300 7 H s
73 1.075105 3 C px 42 -0.923054 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.416650D-01
MO Center= 5.0D-01, -7.7D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.587609 3 C s 68 11.665005 3 C s
43 7.398855 2 C s 39 -6.819439 2 C s
10 6.081738 1 C s 64 -4.199445 3 C s
14 3.745644 1 C s 44 2.912458 2 C px
35 2.723016 2 C s 85 -2.345415 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.509275D-01
MO Center= -7.4D-01, 2.4D-01, 1.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.842943 1 C s 68 -4.340516 3 C s
6 -3.800814 1 C s 100 -2.592112 5 H s
43 2.505616 2 C s 140 2.511054 9 H s
24 -2.328165 1 C dxx 39 -2.271864 2 C s
90 -2.243118 4 H s 27 -1.953623 1 C dyy
Vector 50 Occ=0.000000D+00 E= 5.593987D-01
MO Center= 5.0D-01, 4.4D-01, 2.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.999617 2 C s 39 -8.920355 2 C s
72 -6.932456 3 C s 14 -6.412752 1 C s
10 -3.400697 1 C s 120 2.748531 7 H s
73 2.555273 3 C px 131 2.566468 8 H s
35 2.152975 2 C s 44 -2.055617 2 C px
Vector 51 Occ=0.000000D+00 E= 5.697716D-01
MO Center= -6.3D-01, 3.7D-01, -3.7D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.402755 1 C s 68 7.988772 3 C s
72 -5.800604 3 C s 44 5.511036 2 C px
39 -3.510694 2 C s 12 3.293011 1 C py
90 -3.293140 4 H s 91 3.204089 4 H s
121 -2.350925 7 H s 74 -2.191891 3 C py
Vector 52 Occ=0.000000D+00 E= 5.762493D-01
MO Center= -1.0D+00, -2.0D-01, -4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.823231 2 C s 10 -6.391984 1 C s
72 -6.400976 3 C s 14 -4.501290 1 C s
110 3.501205 6 H s 13 3.235949 1 C pz
111 -2.877064 6 H s 101 2.321136 5 H s
45 -2.192605 2 C py 131 2.137395 8 H s
Vector 53 Occ=0.000000D+00 E= 5.993298D-01
MO Center= -4.8D-02, -1.6D-02, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.127881 2 C s 39 -11.540528 2 C s
72 -9.344461 3 C s 14 -7.603302 1 C s
10 6.666304 1 C s 44 -4.627346 2 C px
15 -3.505466 1 C px 45 -3.089576 2 C py
11 3.014062 1 C px 40 2.962414 2 C px
Vector 54 Occ=0.000000D+00 E= 6.027686D-01
MO Center= 3.6D-01, 2.3D-02, -3.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.492007 2 C s 39 -9.475569 2 C s
72 -6.779277 3 C s 10 6.630237 1 C s
45 -3.371872 2 C py 44 -3.330031 2 C px
14 -2.966457 1 C s 15 -2.543394 1 C px
11 2.321097 1 C px 35 2.323595 2 C s
Vector 55 Occ=0.000000D+00 E= 6.424403D-01
MO Center= 3.6D-01, -2.6D-01, 3.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.684063 1 C s 39 -5.796485 2 C s
43 3.938192 2 C s 72 -3.683769 3 C s
100 -2.483843 5 H s 6 -2.077175 1 C s
14 1.916805 1 C s 35 1.693603 2 C s
40 1.681115 2 C px 13 1.634763 1 C pz
Vector 56 Occ=0.000000D+00 E= 6.804853D-01
MO Center= -4.2D-02, 1.8D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.423360 1 C s 43 -10.802917 2 C s
10 -6.102139 1 C s 39 6.075576 2 C s
15 2.421298 1 C px 11 -2.173565 1 C px
40 -2.072726 2 C px 72 2.056369 3 C s
44 2.040374 2 C px 100 -1.739086 5 H s
Vector 57 Occ=0.000000D+00 E= 6.872138D-01
MO Center= 9.7D-01, -2.7D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.253111 1 C s 43 -10.979905 2 C s
44 10.483442 2 C px 73 -9.565123 3 C px
45 7.707693 2 C py 72 6.367503 3 C s
120 -6.199360 7 H s 130 -5.985894 8 H s
121 -5.580346 7 H s 141 5.033626 9 H s
Vector 58 Occ=0.000000D+00 E= 7.003440D-01
MO Center= -4.8D-01, 1.0D-01, 8.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.237926 1 C s 43 -12.166199 2 C s
44 6.324581 2 C px 10 -5.716832 1 C s
15 4.431047 1 C px 39 3.849149 2 C s
40 -3.305626 2 C px 11 -3.100562 1 C px
72 -3.042639 3 C s 110 -2.807383 6 H s
Vector 59 Occ=0.000000D+00 E= 7.206150D-01
MO Center= 7.6D-01, -2.2D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.016560 3 C s 43 -19.023612 2 C s
68 -14.915582 3 C s 39 13.878282 2 C s
70 -6.104081 3 C py 74 6.127688 3 C py
41 -6.070457 2 C py 44 -5.869071 2 C px
45 5.627575 2 C py 40 5.058851 2 C px
Vector 60 Occ=0.000000D+00 E= 7.760509D-01
MO Center= 2.2D-01, -1.5D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.510523 2 C px 69 -3.198585 3 C px
44 -2.294020 2 C px 73 2.273173 3 C px
141 -2.144776 9 H s 70 -2.122339 3 C py
131 2.051753 8 H s 139 1.999889 9 H s
121 1.787428 7 H s 74 1.642548 3 C py
Vector 61 Occ=0.000000D+00 E= 8.279958D-01
MO Center= -6.0D-01, 5.3D-01, -9.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.442978 1 C s 68 4.480744 3 C s
41 3.730582 2 C py 72 -2.824431 3 C s
10 -2.653565 1 C s 43 -2.655084 2 C s
45 -2.253158 2 C py 119 -1.677736 7 H s
121 1.654269 7 H s 12 -1.620181 1 C py
Vector 62 Occ=0.000000D+00 E= 8.794415D-01
MO Center= -7.5D-01, 1.6D-01, -1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.636087 2 C s 14 2.381930 1 C s
72 -2.264485 3 C s 10 -2.161149 1 C s
41 1.678258 2 C py 69 -1.439619 3 C px
6 1.095077 1 C s 68 1.095691 3 C s
40 1.069317 2 C px 119 -0.956787 7 H s
Vector 63 Occ=0.000000D+00 E= 9.145548D-01
MO Center= 1.1D+00, -1.1D+00, 1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.240033 3 C px 70 1.947173 3 C py
73 -1.910083 3 C px 40 -1.802481 2 C px
39 1.792158 2 C s 139 -1.720721 9 H s
44 1.649423 2 C px 141 1.657420 9 H s
129 1.532229 8 H s 131 -1.530488 8 H s
Vector 64 Occ=0.000000D+00 E= 9.352389D-01
MO Center= -1.9D-01, -2.5D-03, -1.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.804222 2 C s 10 -8.506049 1 C s
14 4.663830 1 C s 40 -4.454805 2 C px
41 -4.249154 2 C py 68 -3.475259 3 C s
11 -3.328801 1 C px 72 -3.336000 3 C s
69 3.158481 3 C px 35 -2.787103 2 C s
Vector 65 Occ=0.000000D+00 E= 9.418828D-01
MO Center= -3.1D-01, 3.5D-01, -2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.607608 1 C s 68 -2.528702 3 C s
41 -2.260079 2 C py 42 1.566459 2 C pz
72 1.449651 3 C s 14 1.312094 1 C s
43 -1.260188 2 C s 6 -1.093302 1 C s
39 0.919664 2 C s 69 0.822579 3 C px
Vector 66 Occ=0.000000D+00 E= 9.812685D-01
MO Center= 3.9D-01, -1.3D-02, 9.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.257273 1 C s 43 -2.411279 2 C s
40 -1.988285 2 C px 68 1.871893 3 C s
10 -1.529118 1 C s 44 1.294975 2 C px
28 1.268886 1 C dyz 39 1.126513 2 C s
89 1.101789 4 H s 11 -0.990881 1 C px
Vector 67 Occ=0.000000D+00 E= 1.011717D+00
MO Center= 6.5D-01, -5.7D-01, 5.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.690332 2 C s 41 -2.154633 2 C py
68 -1.771641 3 C s 71 1.368515 3 C pz
12 1.278709 1 C py 137 -1.124397 8 H pz
89 -0.877493 4 H s 35 -0.852922 2 C s
40 0.806746 2 C px 42 -0.809651 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.030780D+00
MO Center= 1.1D-01, 1.4D-02, 7.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.191663 3 C s 43 -4.492551 2 C s
10 4.019900 1 C s 40 4.019846 2 C px
68 -2.653501 3 C s 41 -2.544837 2 C py
45 2.223647 2 C py 89 -1.560525 4 H s
12 1.531846 1 C py 11 1.192314 1 C px
Vector 69 Occ=0.000000D+00 E= 1.085626D+00
MO Center= -4.5D-01, 6.8D-02, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.712955 2 C s 68 -6.490688 3 C s
14 -5.733174 1 C s 72 -5.133662 3 C s
45 -2.673517 2 C py 70 -2.346823 3 C py
35 2.187610 2 C s 40 1.652607 2 C px
12 -1.615199 1 C py 53 1.585691 2 C dxx
Vector 70 Occ=0.000000D+00 E= 1.119369D+00
MO Center= -3.9D-02, -1.6D-02, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.703590 2 C s 10 -2.912770 1 C s
13 1.717264 1 C pz 41 -1.702148 2 C py
86 1.472353 3 C dyz 35 -1.445132 2 C s
64 -1.361564 3 C s 42 -1.294172 2 C pz
87 -1.295901 3 C dzz 68 1.109452 3 C s
Vector 71 Occ=0.000000D+00 E= 1.143560D+00
MO Center= -2.8D-01, 9.5D-02, -1.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.504318 3 C s 43 -3.341416 2 C s
13 -2.779343 1 C pz 45 2.712821 2 C py
10 2.339610 1 C s 40 2.110934 2 C px
64 -2.072079 3 C s 41 -1.881806 2 C py
42 1.729765 2 C pz 11 1.658834 1 C px
Vector 72 Occ=0.000000D+00 E= 1.168274D+00
MO Center= -2.9D-01, 3.7D-02, 6.6D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.856732 1 C s 43 -3.376817 2 C s
41 2.665685 2 C py 12 -2.545824 1 C py
44 2.424093 2 C px 13 -2.238911 1 C pz
64 2.094349 3 C s 40 -2.013855 2 C px
109 -1.927015 6 H s 70 1.612092 3 C py
Vector 73 Occ=0.000000D+00 E= 1.176347D+00
MO Center= -5.5D-01, 6.3D-02, 8.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.235430 2 C s 68 -5.201374 3 C s
10 -4.102759 1 C s 14 -3.595644 1 C s
12 2.972631 1 C py 39 2.877105 2 C s
72 -2.775053 3 C s 41 -2.294130 2 C py
40 -1.960326 2 C px 69 1.855104 3 C px
Vector 74 Occ=0.000000D+00 E= 1.208905D+00
MO Center= -8.4D-01, 1.5D-01, -8.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.596500 3 C s 10 6.263728 1 C s
72 4.375547 3 C s 11 4.343929 1 C px
43 -3.887188 2 C s 64 3.645295 3 C s
35 -3.116894 2 C s 56 -2.685433 2 C dyy
82 2.450665 3 C dxx 85 2.455536 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.231277D+00
MO Center= 6.3D-02, 5.4D-02, 7.1D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.648331 3 C s 10 4.552812 1 C s
43 3.709207 2 C s 6 -2.039030 1 C s
69 2.006114 3 C px 70 -1.977639 3 C py
35 1.917344 2 C s 14 -1.895312 1 C s
41 -1.823142 2 C py 29 -1.525118 1 C dzz
Vector 76 Occ=0.000000D+00 E= 1.289231D+00
MO Center= 3.9D-01, 2.4D-02, 1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.566790 3 C s 53 -1.487298 2 C dxx
83 -1.487285 3 C dxy 26 1.397712 1 C dxz
35 -1.402716 2 C s 130 -1.358463 8 H s
72 -1.318523 3 C s 11 1.256388 1 C px
129 1.204802 8 H s 84 1.187807 3 C dxz
Vector 77 Occ=0.000000D+00 E= 1.306599D+00
MO Center= -1.0D-01, -5.4D-02, 4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.747484 3 C s 10 11.687744 1 C s
72 9.544177 3 C s 43 -7.451963 2 C s
40 7.017348 2 C px 70 -5.025952 3 C py
39 4.058962 2 C s 41 -3.912264 2 C py
11 3.131562 1 C px 29 -2.745555 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.329555D+00
MO Center= -2.8D-01, 2.9D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.250042 1 C s 39 -4.457914 2 C s
40 3.350452 2 C px 43 2.414439 2 C s
14 -2.169525 1 C s 72 -2.079042 3 C s
27 -1.925475 1 C dyy 69 -1.433618 3 C px
86 1.389037 3 C dyz 6 -1.351405 1 C s
Vector 79 Occ=0.000000D+00 E= 1.359089D+00
MO Center= -3.2D-01, 2.9D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.683782 2 C s 68 -4.588616 3 C s
10 4.318365 1 C s 64 2.254890 3 C s
40 2.094210 2 C px 82 1.929706 3 C dxx
90 -1.833526 4 H s 54 1.757515 2 C dxy
87 1.624840 3 C dzz 57 -1.570884 2 C dyz
Vector 80 Occ=0.000000D+00 E= 1.385231D+00
MO Center= -1.2D-01, 1.6D-01, -5.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.250544 2 C s 43 -13.653183 2 C s
72 11.052825 3 C s 68 -9.768639 3 C s
41 -3.596521 2 C py 35 -3.155105 2 C s
58 -2.841003 2 C dzz 70 -2.693792 3 C py
45 2.380781 2 C py 64 2.354224 3 C s
Vector 81 Occ=0.000000D+00 E= 1.394694D+00
MO Center= -7.4D-01, 2.8D-01, 8.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.397538 2 C s 72 -3.443996 3 C s
6 -3.134570 1 C s 24 -2.910833 1 C dxx
27 -2.679363 1 C dyy 10 2.365266 1 C s
40 -2.111925 2 C px 13 1.842216 1 C pz
89 1.781910 4 H s 45 -1.667089 2 C py
Vector 82 Occ=0.000000D+00 E= 1.425063D+00
MO Center= 2.8D-01, 1.2D-01, 8.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.100095 2 C s 43 -7.369287 2 C s
72 5.557987 3 C s 89 -2.569565 4 H s
12 2.397823 1 C py 10 -2.328512 1 C s
129 2.156437 8 H s 83 -2.072603 3 C dxy
58 -1.826387 2 C dzz 140 -1.820338 9 H s
Vector 83 Occ=0.000000D+00 E= 1.441933D+00
MO Center= -7.9D-01, 3.0D-01, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.052144 1 C s 39 -4.514154 2 C s
28 3.497888 1 C dyz 68 3.470946 3 C s
99 3.258762 5 H s 29 -2.926246 1 C dzz
6 -2.645035 1 C s 109 -2.538840 6 H s
72 -2.228155 3 C s 13 -2.087350 1 C pz
Vector 84 Occ=0.000000D+00 E= 1.453003D+00
MO Center= 3.3D-01, -6.1D-05, -4.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.479377 2 C s 41 -3.964231 2 C py
10 -3.871473 1 C s 44 -3.854656 2 C px
43 -3.271063 2 C s 69 3.136404 3 C px
72 3.012189 3 C s 74 2.930708 3 C py
68 -2.680155 3 C s 140 -2.661800 9 H s
Vector 85 Occ=0.000000D+00 E= 1.483608D+00
MO Center= 4.1D-01, -2.7D-01, 9.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.012475 3 C s 10 9.416610 1 C s
39 -8.430545 2 C s 72 -5.977341 3 C s
85 -4.647262 3 C dyy 64 -4.314910 3 C s
35 3.893884 2 C s 6 -3.859984 1 C s
29 -3.274775 1 C dzz 43 3.082966 2 C s
Vector 86 Occ=0.000000D+00 E= 1.508899D+00
MO Center= 4.4D-01, -8.7D-01, 9.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.289218 1 C s 68 8.013357 3 C s
44 5.827423 2 C px 43 -4.807972 2 C s
39 -4.560769 2 C s 130 -3.795988 8 H s
10 3.216012 1 C s 73 -2.745006 3 C px
121 -2.653070 7 H s 129 -2.618149 8 H s
Vector 87 Occ=0.000000D+00 E= 1.519833D+00
MO Center= -1.6D-01, 9.0D-02, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.044380 2 C s 26 3.695176 1 C dxz
99 3.053841 5 H s 14 -2.800421 1 C s
55 1.914442 2 C dxz 43 1.879609 2 C s
107 -1.867459 5 H pz 100 1.832702 5 H s
10 -1.562120 1 C s 13 -1.557873 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.532896D+00
MO Center= 6.9D-02, 1.4D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.278219 2 C s 14 -10.978467 1 C s
39 -9.090905 2 C s 10 -6.102949 1 C s
72 -5.380381 3 C s 44 -5.021100 2 C px
73 4.186845 3 C px 45 -3.756012 2 C py
120 3.075237 7 H s 68 2.802115 3 C s
Vector 89 Occ=0.000000D+00 E= 1.548011D+00
MO Center= -4.5D-01, -9.9D-02, -4.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.823086 1 C s 14 5.344928 1 C s
39 -4.486092 2 C s 110 -2.788381 6 H s
73 2.579286 3 C px 100 -2.560231 5 H s
45 -2.278911 2 C py 120 2.264970 7 H s
83 -2.215962 3 C dxy 11 -2.096298 1 C px
Vector 90 Occ=0.000000D+00 E= 1.605683D+00
MO Center= -3.7D-01, 1.9D-02, -2.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.337156 2 C s 6 5.904184 1 C s
10 -5.741949 1 C s 14 5.228689 1 C s
68 -4.443196 3 C s 27 4.169506 1 C dyy
89 -3.902855 4 H s 43 -3.749806 2 C s
29 3.466523 1 C dzz 139 3.153778 9 H s
Vector 91 Occ=0.000000D+00 E= 1.693641D+00
MO Center= -3.8D-01, 3.3D-01, 9.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.936179 1 C s 54 4.789139 2 C dxy
68 4.532453 3 C s 10 -4.335588 1 C s
6 4.248017 1 C s 72 -3.978218 3 C s
25 3.703954 1 C dxy 27 3.456574 1 C dyy
109 -2.976584 6 H s 56 -2.689625 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.884740D+00
MO Center= 1.8D-01, -9.0D-02, 4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.444115 7 H s 56 -7.599248 2 C dyy
82 6.900475 3 C dxx 139 -6.612363 9 H s
54 -6.294487 2 C dxy 10 -4.947170 1 C s
39 4.614858 2 C s 35 -4.494379 2 C s
68 -3.683914 3 C s 64 3.164254 3 C s
Vector 93 Occ=0.000000D+00 E= 1.972072D+00
MO Center= 4.6D-01, -3.7D-02, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.602187 2 C dxx 129 6.438872 8 H s
64 -6.341890 3 C s 43 5.888967 2 C s
85 -5.914968 3 C dyy 6 -5.478426 1 C s
10 5.154848 1 C s 82 -5.128936 3 C dxx
14 -4.995744 1 C s 35 4.636345 2 C s
Vector 94 Occ=0.000000D+00 E= 2.619208D+00
MO Center= -1.0D+00, -4.2D-02, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.101867 6 H s 39 2.534447 2 C s
68 -2.283764 3 C s 99 -2.037276 5 H s
119 1.607247 7 H s 139 -1.561820 9 H s
82 1.474040 3 C dxx 12 1.405175 1 C py
13 1.367915 1 C pz 56 -1.370879 2 C dyy
Vector 95 Occ=0.000000D+00 E= 2.649883D+00
MO Center= -1.0D+00, 6.3D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.809370 2 C s 72 -4.973344 3 C s
89 -3.588224 4 H s 39 -2.428506 2 C s
14 -2.325937 1 C s 99 1.705137 5 H s
12 1.562033 1 C py 45 -1.491357 2 C py
88 1.235111 4 H s 91 1.219295 4 H s
Vector 96 Occ=0.000000D+00 E= 2.735723D+00
MO Center= 3.4D-01, -2.4D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.884214 7 H s 129 -3.756423 8 H s
10 -2.987681 1 C s 14 2.701425 1 C s
39 2.313079 2 C s 35 -1.936253 2 C s
72 -1.919358 3 C s 64 1.907843 3 C s
56 -1.752791 2 C dyy 82 1.429408 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.767994D+00
MO Center= 4.7D-01, 1.0D-02, 1.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.269133 2 C s 14 1.216624 1 C s
89 1.208358 4 H s 38 1.179169 2 C pz
67 1.020045 3 C pz 34 -0.935602 2 C pz
26 -0.873545 1 C dxz 63 -0.824354 3 C pz
68 0.796433 3 C s 12 -0.702383 1 C py
Vector 98 Occ=0.000000D+00 E= 2.829035D+00
MO Center= 1.2D+00, -2.7D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.366237 3 C s 139 4.738182 9 H s
43 -4.281624 2 C s 45 2.464924 2 C py
119 2.351094 7 H s 64 -2.215043 3 C s
41 -1.997847 2 C py 68 -1.996262 3 C s
85 -1.962835 3 C dyy 129 1.951815 8 H s
Vector 99 Occ=0.000000D+00 E= 2.888420D+00
MO Center= 6.0D-01, -3.2D-01, 4.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.384569 6 H s 72 1.285378 3 C s
67 -1.247863 3 C pz 38 1.206004 2 C pz
43 -1.185234 2 C s 139 0.883528 9 H s
63 0.869503 3 C pz 34 -0.822797 2 C pz
12 0.699218 1 C py 129 0.694791 8 H s
Vector 100 Occ=0.000000D+00 E= 2.970429D+00
MO Center= 4.0D-01, -1.8D-01, 3.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.164456 2 C s 14 3.551313 1 C s
43 -3.313127 2 C s 69 3.294617 3 C px
129 3.268763 8 H s 41 -3.024470 2 C py
40 -2.489118 2 C px 119 2.102956 7 H s
10 -1.903160 1 C s 72 1.788254 3 C s
Vector 101 Occ=0.000000D+00 E= 3.023526D+00
MO Center= -7.7D-01, 9.6D-02, -5.7D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.414280 1 C s 6 -4.573255 1 C s
99 4.561723 5 H s 109 4.227690 6 H s
89 3.986270 4 H s 64 -3.377508 3 C s
35 2.932351 2 C s 119 -2.893857 7 H s
139 2.847802 9 H s 129 2.821474 8 H s
Vector 102 Occ=0.000000D+00 E= 3.100642D+00
MO Center= 4.5D-02, -1.0D-01, -7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.484741 6 H s 12 1.318546 1 C py
64 -1.184042 3 C s 129 1.143841 8 H s
139 1.088167 9 H s 119 -1.033025 7 H s
82 -1.008234 3 C dxx 6 -0.987588 1 C s
51 0.937326 2 C dyz 35 0.913890 2 C s
Vector 103 Occ=0.000000D+00 E= 3.143686D+00
MO Center= -2.9D-01, 3.0D-02, 2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.432987 1 C s 43 2.219450 2 C s
72 -2.054671 3 C s 39 -1.923499 2 C s
119 -1.859921 7 H s 99 1.637727 5 H s
40 1.618426 2 C px 85 -1.523315 3 C dyy
35 1.482898 2 C s 89 -1.239529 4 H s
Vector 104 Occ=0.000000D+00 E= 3.163121D+00
MO Center= 3.4D-01, -1.4D-01, 5.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.312599 1 C s 53 2.028709 2 C dxx
119 -1.967132 7 H s 35 1.907026 2 C s
85 -1.657356 3 C dyy 70 -1.362890 3 C py
40 1.345001 2 C px 64 -1.251366 3 C s
139 1.153895 9 H s 6 -1.122939 1 C s
Vector 105 Occ=0.000000D+00 E= 3.170367D+00
MO Center= 2.5D-01, -2.5D-01, 5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.268519 5 H s 10 -1.566695 1 C s
13 -1.356626 1 C pz 26 1.307058 1 C dxz
80 0.916688 3 C dyz 40 -0.856493 2 C px
9 -0.761183 1 C pz 49 0.753834 2 C dxz
78 0.756306 3 C dxz 70 0.740450 3 C py
Vector 106 Occ=0.000000D+00 E= 3.192838D+00
MO Center= 3.2D-01, -2.3D-02, 3.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.077986 3 C s 64 -2.430856 3 C s
119 -2.298112 7 H s 10 1.974234 1 C s
139 1.900078 9 H s 82 -1.696933 3 C dxx
69 -1.519621 3 C px 89 -1.424182 4 H s
40 1.402207 2 C px 54 -1.360567 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.223307D+00
MO Center= -5.6D-01, 5.0D-02, -8.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.430837 3 C s 109 1.871447 6 H s
28 -1.207603 1 C dyz 26 -1.142149 1 C dxz
25 -1.018572 1 C dxy 41 0.883145 2 C py
83 -0.847628 3 C dxy 20 0.820102 1 C dxz
14 0.746894 1 C s 39 -0.712789 2 C s
Vector 108 Occ=0.000000D+00 E= 3.308312D+00
MO Center= 4.0D-02, 1.1D-01, 1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.819521 2 C px 10 1.547080 1 C s
43 -1.514112 2 C s 119 -1.464112 7 H s
68 1.413918 3 C s 69 -1.387711 3 C px
83 -1.209366 3 C dxy 11 0.935614 1 C px
41 0.924163 2 C py 99 0.912707 5 H s
Vector 109 Occ=0.000000D+00 E= 3.381044D+00
MO Center= 4.8D-01, 1.8D-01, 3.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.563779 1 C s 40 3.119282 2 C px
39 -3.064272 2 C s 85 -2.070318 3 C dyy
72 1.802656 3 C s 129 1.731897 8 H s
120 -1.643228 7 H s 45 1.613517 2 C py
53 1.601855 2 C dxx 83 -1.573626 3 C dxy
Vector 110 Occ=0.000000D+00 E= 3.404582D+00
MO Center= -1.4D-01, 2.1D-02, 1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.621811 1 C s 72 2.495394 3 C s
43 -2.434806 2 C s 40 2.081806 2 C px
14 1.304776 1 C s 11 1.198221 1 C px
39 -1.091368 2 C s 26 1.015044 1 C dxz
45 1.001276 2 C py 73 -0.936774 3 C px
Vector 111 Occ=0.000000D+00 E= 3.422006D+00
MO Center= 1.6D-01, -1.3D-01, 3.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.910023 1 C s 68 -5.044845 3 C s
72 5.063193 3 C s 43 -3.552497 2 C s
40 3.070829 2 C px 11 2.675294 1 C px
6 -2.136386 1 C s 44 -1.791429 2 C px
29 -1.690635 1 C dzz 70 -1.623312 3 C py
Vector 112 Occ=0.000000D+00 E= 3.501475D+00
MO Center= -3.9D-01, 6.9D-02, -6.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -2.864808 9 H s 68 2.636023 3 C s
39 -2.230100 2 C s 41 2.019900 2 C py
25 -1.873784 1 C dxy 64 1.742572 3 C s
82 1.563815 3 C dxx 65 1.396161 3 C px
145 1.397722 9 H px 129 -1.307858 8 H s
Vector 113 Occ=0.000000D+00 E= 3.529016D+00
MO Center= -3.1D-01, 1.2D-01, -5.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.172786 6 H s 13 2.000844 1 C pz
72 -2.002987 3 C s 89 1.853657 4 H s
43 1.811319 2 C s 27 -1.733794 1 C dyy
129 -1.707775 8 H s 9 1.652964 1 C pz
6 -1.440384 1 C s 41 1.378949 2 C py
Vector 114 Occ=0.000000D+00 E= 3.571599D+00
MO Center= -5.2D-01, 2.1D-01, -5.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.286422 1 C pz 99 -2.287071 5 H s
109 2.134192 6 H s 68 -1.907649 3 C s
26 -1.890255 1 C dxz 39 1.790188 2 C s
107 1.125203 5 H pz 14 1.046435 1 C s
13 1.035547 1 C pz 12 0.983720 1 C py
Vector 115 Occ=0.000000D+00 E= 3.594806D+00
MO Center= 1.4D-01, -1.5D-01, 4.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.733495 2 C s 43 -2.339407 2 C s
99 2.328375 5 H s 66 -2.047795 3 C py
129 -2.006234 8 H s 119 -1.907423 7 H s
35 1.603218 2 C s 83 1.520955 3 C dxy
9 -1.486726 1 C pz 70 -1.399650 3 C py
Vector 116 Occ=0.000000D+00 E= 3.627394D+00
MO Center= -5.2D-01, 2.1D-01, -3.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.057070 4 H s 12 -2.576180 1 C py
8 -2.562341 1 C py 28 2.372101 1 C dyz
14 2.048502 1 C s 109 -2.023681 6 H s
44 1.572379 2 C px 54 -1.454166 2 C dxy
129 -1.303369 8 H s 72 -1.259688 3 C s
Vector 117 Occ=0.000000D+00 E= 3.663800D+00
MO Center= -1.4D-01, 4.3D-02, -3.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.529289 8 H s 64 4.196904 3 C s
85 3.787280 3 C dyy 53 -3.658986 2 C dxx
119 3.432421 7 H s 14 -3.387330 1 C s
43 3.352136 2 C s 39 -3.101913 2 C s
139 -2.719863 9 H s 35 -2.654480 2 C s
Vector 118 Occ=0.000000D+00 E= 3.671932D+00
MO Center= 2.3D-01, -6.5D-02, 1.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.169195 3 C s 139 -1.957857 9 H s
109 -1.836016 6 H s 82 1.722930 3 C dxx
129 -1.720057 8 H s 43 1.264313 2 C s
85 1.216727 3 C dyy 53 -1.175846 2 C dxx
8 -1.163860 1 C py 39 -1.166651 2 C s
Vector 119 Occ=0.000000D+00 E= 3.724022D+00
MO Center= -1.4D-01, 1.4D-01, -5.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.175715 7 H s 54 -2.734025 2 C dxy
37 -2.178182 2 C py 25 -1.921593 1 C dxy
72 1.778866 3 C s 43 -1.683958 2 C s
89 -1.630173 4 H s 56 -1.535017 2 C dyy
139 1.513798 9 H s 35 -1.283887 2 C s
Vector 120 Occ=0.000000D+00 E= 3.776230D+00
MO Center= 1.9D-01, -9.5D-02, 6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.090884 2 C dxy 68 2.899946 3 C s
83 -2.769485 3 C dxy 139 2.520820 9 H s
41 2.430536 2 C py 39 -2.391683 2 C s
70 2.336840 3 C py 37 2.185770 2 C py
119 -2.130788 7 H s 14 1.932371 1 C s
Vector 121 Occ=0.000000D+00 E= 3.811177D+00
MO Center= -9.3D-01, 2.3D-01, -1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.737735 2 C s 56 2.293581 2 C dyy
119 -2.221524 7 H s 14 -1.962538 1 C s
129 -1.734511 8 H s 72 -1.640454 3 C s
83 1.394857 3 C dxy 35 1.370848 2 C s
6 1.206005 1 C s 39 -1.074020 2 C s
Vector 122 Occ=0.000000D+00 E= 3.835540D+00
MO Center= 7.3D-02, -4.5D-02, -2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.609371 9 H s 82 3.332413 3 C dxx
56 -2.711015 2 C dyy 119 2.655679 7 H s
65 1.798685 3 C px 6 -1.701036 1 C s
54 -1.496128 2 C dxy 64 1.493058 3 C s
99 1.343144 5 H s 145 1.284014 9 H px
Vector 123 Occ=0.000000D+00 E= 3.937201D+00
MO Center= 9.8D-01, -3.0D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.781866 2 C s 72 -0.724479 3 C s
144 -0.651031 9 H pz 134 -0.642439 8 H pz
124 -0.636981 7 H pz 55 -0.554790 2 C dxz
137 0.555930 8 H pz 127 0.538447 7 H pz
6 -0.507040 1 C s 53 0.499258 2 C dxx
Vector 124 Occ=0.000000D+00 E= 3.948019D+00
MO Center= 7.1D-01, -3.9D-01, 7.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.356840 1 C s 68 -1.199717 3 C s
10 1.179381 1 C s 43 -1.050606 2 C s
65 -0.901686 3 C px 39 0.768464 2 C s
139 0.766208 9 H s 143 0.769674 9 H py
53 0.736884 2 C dxx 56 -0.726620 2 C dyy
Vector 125 Occ=0.000000D+00 E= 3.958254D+00
MO Center= -1.2D+00, -1.3D-02, 1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.238985 3 C s 43 -1.107390 2 C s
26 -0.854710 1 C dxz 39 -0.783181 2 C s
112 0.728885 6 H px 102 -0.671020 5 H px
72 0.655360 3 C s 9 0.570139 1 C pz
107 0.558226 5 H pz 41 0.532782 2 C py
Vector 126 Occ=0.000000D+00 E= 3.995430D+00
MO Center= 1.1D+00, -1.0D+00, 1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.904634 3 C dxz 78 0.862200 3 C dxz
134 0.744870 8 H pz 144 -0.715529 9 H pz
137 -0.670405 8 H pz 147 0.633485 9 H pz
86 -0.627296 3 C dyz 80 0.613550 3 C dyz
72 -0.464855 3 C s 129 0.278681 8 H s
Vector 127 Occ=0.000000D+00 E= 4.010985D+00
MO Center= 7.5D-01, 2.6D-01, 5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.921678 2 C s 124 -0.840322 7 H pz
72 -0.831761 3 C s 57 -0.777581 2 C dyz
127 0.765702 7 H pz 51 0.688227 2 C dyz
144 0.523187 9 H pz 147 -0.476223 9 H pz
134 0.467440 8 H pz 84 0.434829 3 C dxz
Vector 128 Occ=0.000000D+00 E= 4.047076D+00
MO Center= -6.8D-01, 2.5D-01, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.939452 1 C s 39 -2.947409 2 C s
68 2.026586 3 C s 72 -1.763292 3 C s
119 1.486637 7 H s 36 -1.376415 2 C px
139 -1.349080 9 H s 7 -1.276057 1 C px
11 -1.277879 1 C px 54 -1.235807 2 C dxy
Vector 129 Occ=0.000000D+00 E= 4.076349D+00
MO Center= -8.4D-01, 4.2D-01, -2.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.161414 3 C s 43 -3.694990 2 C s
45 1.925617 2 C py 54 -1.551397 2 C dxy
39 1.450030 2 C s 6 -1.145156 1 C s
82 1.118364 3 C dxx 40 1.077693 2 C px
139 -1.026968 9 H s 73 -0.987308 3 C px
Vector 130 Occ=0.000000D+00 E= 4.112697D+00
MO Center= -9.4D-01, 5.7D-01, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.350205 2 C s 10 -1.191838 1 C s
40 -1.070673 2 C px 13 -0.934475 1 C pz
35 -0.925880 2 C s 119 0.880129 7 H s
56 -0.853363 2 C dyy 68 -0.747246 3 C s
14 0.737340 1 C s 28 -0.738150 1 C dyz
Vector 131 Occ=0.000000D+00 E= 4.120462D+00
MO Center= -3.1D-01, -1.0D-01, -1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.040085 2 C s 10 -1.699975 1 C s
40 -1.569050 2 C px 56 -1.214172 2 C dyy
68 -1.134866 3 C s 27 1.124635 1 C dyy
35 -1.118801 2 C s 119 1.071145 7 H s
64 0.892794 3 C s 69 0.845747 3 C px
Vector 132 Occ=0.000000D+00 E= 4.162227D+00
MO Center= -5.5D-01, 2.1D-01, 2.0D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.604593 7 H s 56 1.547180 2 C dyy
129 -1.481939 8 H s 54 1.468899 2 C dxy
85 1.463167 3 C dyy 53 -1.328351 2 C dxx
12 -1.177133 1 C py 83 1.117631 3 C dxy
40 1.028964 2 C px 39 -0.875358 2 C s
Vector 133 Occ=0.000000D+00 E= 4.209322D+00
MO Center= -2.5D-01, 5.4D-01, -7.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.694363 3 C s 10 3.502747 1 C s
40 2.146142 2 C px 41 -1.909880 2 C py
11 1.623274 1 C px 72 1.445464 3 C s
70 -1.340255 3 C py 54 0.912145 2 C dxy
44 -0.825630 2 C px 122 0.768989 7 H px
Vector 134 Occ=0.000000D+00 E= 4.255568D+00
MO Center= -8.1D-02, -1.9D-01, 8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.540397 2 C s 68 -5.501188 3 C s
72 2.437813 3 C s 43 -2.330880 2 C s
35 -2.274668 2 C s 41 -2.235105 2 C py
64 2.231787 3 C s 119 2.163692 7 H s
53 -1.852269 2 C dxx 70 -1.817744 3 C py
Vector 135 Occ=0.000000D+00 E= 4.436144D+00
MO Center= -4.3D-04, 2.4D-03, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.254557 2 C s 139 2.864985 9 H s
68 -2.438206 3 C s 14 2.336049 1 C s
43 -2.284941 2 C s 82 -2.158250 3 C dxx
119 -1.971824 7 H s 129 1.702854 8 H s
54 1.477711 2 C dxy 145 -1.277007 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641266D+00
MO Center= 7.1D-01, -3.6D-01, 9.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.318727 1 C s 43 -3.768087 2 C s
129 -2.377309 8 H s 68 2.358695 3 C s
44 1.908170 2 C px 53 -1.882782 2 C dxx
85 1.885170 3 C dyy 35 -1.739534 2 C s
139 -1.678065 9 H s 6 1.501508 1 C s
Vector 137 Occ=0.000000D+00 E= 4.904074D+00
MO Center= 5.3D-02, 3.3D-01, 1.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.054254 2 C dxx 6 -1.849641 1 C s
139 1.780973 9 H s 7 -1.654784 1 C px
10 1.566070 1 C s 24 -1.549245 1 C dxx
36 -1.426534 2 C px 64 -1.346914 3 C s
14 -1.335273 1 C s 82 -1.334581 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.062821D+00
MO Center= -9.7D-01, -6.6D-02, -2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.300758 1 C pz 44 -1.268136 2 C px
72 1.183175 3 C s 14 -0.930710 1 C s
20 -0.886056 1 C dxz 99 -0.890216 5 H s
109 0.829351 6 H s 74 0.792303 3 C py
104 0.690375 5 H pz 43 -0.658892 2 C s
Vector 139 Occ=0.000000D+00 E= 5.076437D+00
MO Center= -3.5D-01, -1.1D-01, 7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.992584 2 C s 72 -2.275029 3 C s
73 1.542590 3 C px 119 1.414631 7 H s
14 -1.298571 1 C s 45 -1.223541 2 C py
44 -1.097954 2 C px 130 0.985062 8 H s
66 -0.944837 3 C py 56 -0.898613 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.141796D+00
MO Center= -6.0D-01, 8.3D-02, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.459876 2 C dxy 119 -1.439350 7 H s
8 1.398711 1 C py 66 1.270636 3 C py
44 1.163394 2 C px 82 -0.982018 3 C dxx
139 0.926367 9 H s 22 -0.908517 1 C dyz
14 0.862674 1 C s 74 -0.806323 3 C py
Vector 141 Occ=0.000000D+00 E= 5.191446D+00
MO Center= 9.1D-01, -1.1D-02, 8.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.393131 2 C py 66 2.112689 3 C py
43 -2.055460 2 C s 83 -1.942784 3 C dxy
65 -1.828267 3 C px 35 -1.493041 2 C s
54 1.460703 2 C dxy 39 1.408592 2 C s
72 1.323691 3 C s 48 1.261942 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651380D+00
MO Center= 6.9D-01, -2.1D-01, 8.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.336867 3 C s 39 4.636385 2 C s
35 4.474295 2 C s 43 -4.349758 2 C s
68 3.410675 3 C s 14 2.789771 1 C s
76 -2.281741 3 C dxx 79 -2.256282 3 C dyy
81 -2.261956 3 C dzz 47 -2.229917 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.812494D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.056006 1 C s 6 6.588342 1 C s
21 -3.153806 1 C dyy 23 -3.162805 1 C dzz
18 -3.121614 1 C dxx 27 -2.522377 1 C dyy
43 -2.450465 2 C s 29 -2.427832 1 C dzz
24 -2.402647 1 C dxx 2 -1.789443 1 C s
Vector 144 Occ=0.000000D+00 E= 8.952178D+00
MO Center= 6.1D-01, -1.6D-01, 7.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.830762 2 C s 68 -5.908509 3 C s
35 4.372976 2 C s 64 -4.283221 3 C s
72 3.330425 3 C s 43 -3.276557 2 C s
10 -2.515087 1 C s 50 -2.305252 2 C dyy
52 -2.294481 2 C dzz 47 -2.260495 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463307D+01
MO Center= 6.7D-01, -2.4D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.151033 2 C s 39 5.069405 2 C s
64 4.942181 3 C s 68 4.557233 3 C s
35 3.541165 2 C s 14 3.322249 1 C s
60 -3.259096 3 C s 31 -2.905499 2 C s
53 -2.040383 2 C dxx 56 -2.018530 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531588D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.586222 1 C s 6 5.796892 1 C s
2 -4.453246 1 C s 27 -2.815100 1 C dyy
23 -2.733383 1 C dzz 21 -2.713845 1 C dyy
18 -2.679626 1 C dxx 24 -2.651854 1 C dxx
29 -2.614257 1 C dzz 1 2.501300 1 C s
Vector 147 Occ=0.000000D+00 E= 3.562913D+01
MO Center= 6.5D-01, -1.4D-01, 7.2D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.247543 2 C s 68 -6.953421 3 C s
43 -4.861421 2 C s 72 4.481957 3 C s
35 4.173807 2 C s 64 -3.789743 3 C s
31 -3.396700 2 C s 60 3.068876 3 C s
53 -2.433989 2 C dxx 58 -2.320939 2 C dzz
center of mass
--------------
x = 0.05171979 y = -0.00339911 z = 0.00403284
moments of inertia (a.u.)
------------------
69.508639858684 59.708922995379 -19.238390940743
59.708922995379 165.187187709405 9.753971533593
-19.238390940743 9.753971533593 218.361488444328
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.145243 -0.072622 -0.072622 -0.000000
1 0 1 0 0.074230 0.037115 0.037115 0.000000
1 0 0 1 -0.003403 -0.001701 -0.001701 0.000000
2 2 0 0 -14.624024 -58.041607 -58.041607 101.459190
2 1 1 0 0.041084 17.847611 17.847611 -35.654137
2 1 0 1 0.181381 -5.922877 -5.922877 12.027136
2 0 2 0 -14.244228 -28.868939 -28.868939 43.493650
2 0 1 1 -0.127325 2.984281 2.984281 -6.095886
2 0 0 2 -16.360322 -11.754418 -11.754418 7.148515
Task times cpu: 17.4s wall: 18.1s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17377354 0.38121275 -0.14504500
2 C 6.0000 0.31663146 0.35125175 0.00415700
3 C 6.0000 1.05047746 -0.74489125 0.15575800
4 H 1.0000 -1.51738554 1.35987975 -0.48770300
5 H 1.0000 -1.66394154 0.19600975 0.81427000
6 H 1.0000 -1.52014754 -0.37092225 -0.85342700
7 H 1.0000 0.81610846 1.31542975 -0.00666000
8 H 1.0000 0.60069446 -1.73027525 0.17505900
9 H 1.0000 2.12465946 -0.69556125 0.26924100
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8560496802
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81265
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62063
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12106
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -166.58222
24 Torsion 3 2 1 5 74.99784
25 Torsion 3 2 1 6 -45.51676
26 Torsion 4 1 2 7 13.97582
27 Torsion 5 1 2 7 -104.44413
28 Torsion 6 1 2 7 135.04127
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17377354 0.38121275 -0.14504500
C 0.31663146 0.35125175 0.00415700
C 1.05047746 -0.74489125 0.15575800
H -1.51738554 1.35987975 -0.48770300
H -1.66394154 0.19600975 0.81427000
H -1.52014754 -0.37092225 -0.85342700
H 0.81610846 1.31542975 -0.00666000
H 0.60069446 -1.73027525 0.17505900
H 2.12465946 -0.69556125 0.26924100
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 157.4
Time prior to 1st pass: 157.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9487369241 -1.89D+02 4.07D-04 8.12D-03 161.6
d= 0,ls=0.0,diis 2 -117.9502715702 -1.53D-03 5.94D-05 5.56D-05 165.8
d= 0,ls=0.0,diis 3 -117.9502876226 -1.61D-05 1.24D-05 3.35D-06 170.0
d= 0,ls=0.0,diis 4 -117.9502875557 6.68D-08 6.72D-06 4.06D-06 174.3
Total DFT energy = -117.950287555734
One electron energy = -297.133020583668
Coulomb energy = 126.836511585887
Exchange-Corr. energy = -18.509828238115
Nuclear repulsion energy = 70.856049680162
Numeric. integr. density = 24.000002274284
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017839D+01
MO Center= 3.2D-01, 3.5D-01, 4.3D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564829 2 C s 31 0.452880 2 C s
39 0.069262 2 C s 43 -0.048419 2 C s
35 0.029975 2 C s 72 0.025278 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016860D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452968 1 C s
10 0.058989 1 C s 6 0.035133 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016248D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564848 3 C s 60 0.452942 3 C s
68 0.058494 3 C s 64 0.036562 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907423D-01
MO Center= 7.9D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343747 2 C s 64 0.256540 3 C s
6 0.254155 1 C s 39 0.137448 2 C s
31 -0.128644 2 C s 68 0.097288 3 C s
60 -0.096656 3 C s 2 -0.093507 1 C s
30 -0.086632 2 C s 10 0.082988 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894952D-01
MO Center= -2.6D-01, 6.5D-03, -2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340854 1 C s 64 -0.307941 3 C s
10 0.149969 1 C s 2 -0.126028 1 C s
68 -0.115247 3 C s 36 -0.111770 2 C px
60 0.110591 3 C s 89 0.087315 4 H s
1 -0.084088 1 C s 32 -0.080069 2 C px
Vector 6 Occ=2.000000D+00 E=-5.571253D-01
MO Center= 3.8D-01, -7.5D-02, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301496 2 C s 64 -0.233248 3 C s
119 0.138323 7 H s 39 0.133908 2 C s
6 -0.130007 1 C s 129 -0.116405 8 H s
66 0.115413 3 C py 118 0.114364 7 H s
68 -0.109294 3 C s 31 -0.101812 2 C s
Vector 7 Occ=2.000000D+00 E=-4.707405D-01
MO Center= 4.7D-01, -4.3D-03, 2.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204789 3 C px 139 0.173010 9 H s
37 0.161827 2 C py 61 0.151000 3 C px
138 0.124819 9 H s 8 0.124141 1 C py
119 0.121691 7 H s 89 0.120040 4 H s
33 0.119362 2 C py 69 0.096253 3 C px
Vector 8 Occ=2.000000D+00 E=-4.277116D-01
MO Center= 1.7D-02, -3.4D-01, -3.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224079 3 C py 129 -0.183190 8 H s
36 0.172029 2 C px 62 0.164617 3 C py
7 -0.156094 1 C px 128 -0.125752 8 H s
32 0.120808 2 C px 37 -0.119816 2 C py
8 -0.116330 1 C py 70 0.114004 3 C py
Vector 9 Occ=2.000000D+00 E=-4.183484D-01
MO Center= -1.2D+00, 2.2D-01, 3.0D-03, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275173 1 C pz 99 0.216132 5 H s
5 0.196514 1 C pz 13 0.167531 1 C pz
109 -0.165055 6 H s 98 0.152609 5 H s
108 -0.115051 6 H s 38 0.107460 2 C pz
100 0.091571 5 H s 110 -0.071719 6 H s
Vector 10 Occ=2.000000D+00 E=-3.763757D-01
MO Center= -4.9D-01, 3.4D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.219835 1 C py 89 0.212664 4 H s
65 -0.158743 3 C px 4 0.157102 1 C py
88 0.153287 4 H s 12 0.148021 1 C py
139 -0.123331 9 H s 37 -0.122250 2 C py
61 -0.116452 3 C px 90 0.113906 4 H s
Vector 11 Occ=2.000000D+00 E=-3.478795D-01
MO Center= 3.0D-01, 1.8D-03, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.184680 7 H s 7 0.172280 1 C px
36 -0.162775 2 C px 129 -0.142835 8 H s
37 -0.134668 2 C py 118 -0.133543 7 H s
139 0.132247 9 H s 3 0.118940 1 C px
66 0.114008 3 C py 32 -0.112016 2 C px
Vector 12 Occ=2.000000D+00 E=-2.615395D-01
MO Center= 5.2D-01, -2.1D-01, 8.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275161 3 C pz 38 0.253073 2 C pz
71 0.235900 3 C pz 42 0.214742 2 C pz
63 0.183073 3 C pz 34 0.167591 2 C pz
99 -0.101200 5 H s 100 -0.087641 5 H s
9 -0.084618 1 C pz 98 -0.067408 5 H s
Vector 13 Occ=0.000000D+00 E=-6.120082D-03
MO Center= 3.8D-01, -3.3D-01, 2.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.098048 1 C s 101 -0.881881 5 H s
46 0.685761 2 C pz 75 -0.657991 3 C pz
111 0.551286 6 H s 42 0.385913 2 C pz
71 -0.343412 3 C pz 100 -0.317132 5 H s
43 -0.271682 2 C s 38 0.257774 2 C pz
Vector 14 Occ=0.000000D+00 E=-4.476669D-03
MO Center= -5.8D-01, 4.3D-01, -2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.725096 1 C s 43 -3.787888 2 C s
72 2.704269 3 C s 44 1.659386 2 C px
121 -1.448560 7 H s 45 1.147815 2 C py
131 -1.096603 8 H s 91 -1.070989 4 H s
111 -1.043686 6 H s 101 -0.846887 5 H s
Vector 15 Occ=0.000000D+00 E= 1.521094D-02
MO Center= 4.9D-01, 4.7D-01, -6.6D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.348151 1 C s 121 2.618711 7 H s
72 -2.385112 3 C s 141 1.605680 9 H s
43 -1.402997 2 C s 45 -1.391927 2 C py
111 -1.316039 6 H s 101 -1.093007 5 H s
91 -0.593770 4 H s 131 -0.593432 8 H s
Vector 16 Occ=0.000000D+00 E= 1.719710D-02
MO Center= 4.7D-01, -6.5D-01, -2.0D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -2.269425 8 H s 72 2.189866 3 C s
91 1.793670 4 H s 43 -1.546592 2 C s
141 -1.533280 9 H s 121 1.195800 7 H s
74 -0.578607 3 C py 15 0.500217 1 C px
16 -0.484806 1 C py 45 -0.418739 2 C py
Vector 17 Occ=0.000000D+00 E= 3.858962D-02
MO Center= -1.5D+00, 1.8D-01, 7.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.882536 2 C s 72 -4.279609 3 C s
101 -3.979657 5 H s 111 2.129079 6 H s
91 1.956769 4 H s 17 1.491207 1 C pz
73 1.415170 3 C px 45 -1.359591 2 C py
14 -1.139395 1 C s 131 0.894395 8 H s
Vector 18 Occ=0.000000D+00 E= 4.562697D-02
MO Center= 8.7D-01, -3.5D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.026479 9 H s 43 5.762641 2 C s
131 -5.034077 8 H s 121 -4.845158 7 H s
73 -3.532525 3 C px 44 3.423847 2 C px
72 -3.152559 3 C s 74 -3.131692 3 C py
45 1.751746 2 C py 91 1.322486 4 H s
Vector 19 Occ=0.000000D+00 E= 5.185828D-02
MO Center= -8.0D-01, -1.4D-01, -8.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.569514 2 C s 72 -4.744923 3 C s
91 4.262457 4 H s 111 -3.752308 6 H s
131 3.295638 8 H s 14 -2.456154 1 C s
73 2.211241 3 C px 16 -1.807086 1 C py
141 -1.542933 9 H s 44 -1.187058 2 C px
Vector 20 Occ=0.000000D+00 E= 7.935067D-02
MO Center= -7.8D-01, -1.9D-01, -5.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.677574 3 C s 43 -5.237738 2 C s
45 3.201821 2 C py 14 -2.702059 1 C s
15 -2.430620 1 C px 44 -2.389072 2 C px
74 2.364521 3 C py 16 -2.092251 1 C py
101 -1.914699 5 H s 131 1.556616 8 H s
Vector 21 Occ=0.000000D+00 E= 8.773228D-02
MO Center= 4.5D-01, -2.2D-01, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.790682 2 C s 72 -4.687304 3 C s
111 2.356393 6 H s 14 -2.211317 1 C s
45 -2.139566 2 C py 101 -1.468683 5 H s
16 1.433702 1 C py 121 1.154561 7 H s
75 0.979576 3 C pz 74 -0.959063 3 C py
Vector 22 Occ=0.000000D+00 E= 9.098255D-02
MO Center= 5.3D-02, -1.1D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.189182 2 C s 72 -17.554741 3 C s
14 -16.817798 1 C s 45 -8.173300 2 C py
121 7.160920 7 H s 73 6.177783 3 C px
44 -5.416856 2 C px 15 -5.294170 1 C px
141 -3.806074 9 H s 131 2.996187 8 H s
Vector 23 Occ=0.000000D+00 E= 1.085133D-01
MO Center= -4.5D-01, 8.3D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.344003 2 C s 14 -6.602570 1 C s
72 -5.357317 3 C s 111 -3.623972 6 H s
17 -3.042523 1 C pz 101 2.934728 5 H s
45 -2.838683 2 C py 131 2.178846 8 H s
141 -1.925922 9 H s 73 1.780050 3 C px
Vector 24 Occ=0.000000D+00 E= 1.148351D-01
MO Center= 7.0D-02, 3.1D-01, -8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.520356 1 C s 72 -6.491657 3 C s
44 5.086057 2 C px 45 -3.610404 2 C py
43 -3.407945 2 C s 16 2.999681 1 C py
111 2.011165 6 H s 73 -1.601100 3 C px
101 -1.423539 5 H s 46 1.342450 2 C pz
Vector 25 Occ=0.000000D+00 E= 1.234673D-01
MO Center= -8.9D-01, 4.4D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.402861 1 C s 91 -3.564636 4 H s
111 -2.818529 6 H s 141 -2.656048 9 H s
44 2.533456 2 C px 101 -2.382514 5 H s
72 2.207027 3 C s 39 -1.336990 2 C s
68 -1.283250 3 C s 74 -1.255381 3 C py
Vector 26 Occ=0.000000D+00 E= 1.367981D-01
MO Center= 4.0D-01, 6.2D-01, -8.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.860790 1 C s 72 -8.229007 3 C s
121 6.111407 7 H s 45 -4.981708 2 C py
43 -3.282721 2 C s 111 -2.829062 6 H s
74 -2.064853 3 C py 141 2.029996 9 H s
131 -1.725943 8 H s 44 1.574908 2 C px
Vector 27 Occ=0.000000D+00 E= 1.392534D-01
MO Center= 3.6D-01, -7.2D-02, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.142238 1 C s 72 -8.495915 3 C s
44 7.952891 2 C px 15 5.101000 1 C px
74 -5.108831 3 C py 46 4.391738 2 C pz
101 3.647543 5 H s 131 -3.324061 8 H s
17 -3.247856 1 C pz 16 -2.554089 1 C py
Vector 28 Occ=0.000000D+00 E= 1.403545D-01
MO Center= 3.4D-01, -3.7D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.996831 1 C s 72 -12.666351 3 C s
44 6.360205 2 C px 91 -4.220788 4 H s
141 4.220065 9 H s 43 -3.843649 2 C s
16 2.696279 1 C py 15 2.562794 1 C px
73 -2.539232 3 C px 131 2.515707 8 H s
Vector 29 Occ=0.000000D+00 E= 1.444393D-01
MO Center= 5.2D-01, -6.8D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.498939 1 C s 72 -21.806352 3 C s
44 17.187633 2 C px 74 -10.064333 3 C py
15 7.855599 1 C px 131 -7.134859 8 H s
45 -6.057830 2 C py 111 4.728761 6 H s
16 2.831560 1 C py 17 2.785888 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.590202D-01
MO Center= 9.6D-01, -5.6D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.985173 3 C px 141 -10.108923 9 H s
72 -9.602921 3 C s 131 8.937018 8 H s
14 8.636504 1 C s 45 -7.863302 2 C py
121 6.811290 7 H s 74 4.272807 3 C py
44 -3.222250 2 C px 43 -3.023698 2 C s
Vector 31 Occ=0.000000D+00 E= 1.692281D-01
MO Center= -1.6D-01, 2.3D-01, 3.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.916514 2 C s 72 -33.106201 3 C s
44 7.492026 2 C px 74 -7.063525 3 C py
91 6.036714 4 H s 121 -4.724862 7 H s
101 -4.530203 5 H s 45 -4.389939 2 C py
73 3.830339 3 C px 17 2.926467 1 C pz
Vector 32 Occ=0.000000D+00 E= 1.850537D-01
MO Center= -1.0D+00, 4.3D-02, -4.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.482578 3 C s 43 -14.024332 2 C s
45 7.891587 2 C py 74 4.780613 3 C py
111 -4.472736 6 H s 121 -3.974502 7 H s
44 -3.055592 2 C px 101 2.488784 5 H s
131 2.208482 8 H s 110 2.127402 6 H s
Vector 33 Occ=0.000000D+00 E= 2.020615D-01
MO Center= -2.5D-01, -2.1D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 32.106718 3 C s 43 -22.994263 2 C s
45 10.657347 2 C py 44 -8.362386 2 C px
74 7.959319 3 C py 14 -6.404907 1 C s
73 -4.050879 3 C px 68 -2.859756 3 C s
91 -2.659553 4 H s 15 -2.612082 1 C px
Vector 34 Occ=0.000000D+00 E= 2.146196D-01
MO Center= 7.3D-01, -1.9D-01, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.400413 2 C s 14 -33.425543 1 C s
72 -30.637473 3 C s 44 -10.218460 2 C px
45 -10.264205 2 C py 15 -9.338379 1 C px
121 5.142608 7 H s 73 4.025046 3 C px
140 3.648302 9 H s 39 -3.585273 2 C s
Vector 35 Occ=0.000000D+00 E= 2.210868D-01
MO Center= -3.0D-01, 4.3D-01, 1.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.039389 2 C s 72 -24.374060 3 C s
73 8.129701 3 C px 45 -5.658672 2 C py
141 -3.637158 9 H s 14 -3.565745 1 C s
74 -2.923874 3 C py 120 -2.643142 7 H s
100 -2.511479 5 H s 90 2.461001 4 H s
Vector 36 Occ=0.000000D+00 E= 2.569827D-01
MO Center= -5.1D-01, 1.7D-01, 2.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.564044 1 C s 44 15.938317 2 C px
43 -15.102380 2 C s 15 8.004051 1 C px
72 -6.716556 3 C s 74 -6.310368 3 C py
121 -6.179497 7 H s 73 -5.932716 3 C px
131 -5.799812 8 H s 141 4.916266 9 H s
Vector 37 Occ=0.000000D+00 E= 2.961251D-01
MO Center= -9.5D-01, 3.7D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.144885 1 C s 43 -15.224164 2 C s
10 7.885481 1 C s 73 6.592891 3 C px
45 -6.248333 2 C py 121 6.052047 7 H s
39 -5.949002 2 C s 141 -5.239673 9 H s
100 -5.162077 5 H s 110 -4.832098 6 H s
Vector 38 Occ=0.000000D+00 E= 3.465435D-01
MO Center= 2.7D-01, -1.4D-01, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.790884 1 C s 44 14.613786 2 C px
43 -13.230138 2 C s 73 -11.553098 3 C px
131 -7.826108 8 H s 45 7.769317 2 C py
74 -7.433010 3 C py 141 6.746890 9 H s
121 -6.428409 7 H s 10 6.024789 1 C s
Vector 39 Occ=0.000000D+00 E= 3.586493D-01
MO Center= 4.1D-01, -5.7D-01, 4.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.798401 3 C s 68 -9.192961 3 C s
43 -8.973426 2 C s 39 7.921018 2 C s
44 -5.710559 2 C px 74 4.776790 3 C py
14 -4.409930 1 C s 41 -4.399989 2 C py
45 4.024324 2 C py 70 -4.024206 3 C py
Vector 40 Occ=0.000000D+00 E= 4.146276D-01
MO Center= 1.8D-01, 3.3D-01, -2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.304841 2 C s 72 -11.123589 3 C s
45 -6.902702 2 C py 68 -6.173961 3 C s
73 4.461931 3 C px 121 3.597743 7 H s
141 -2.949184 9 H s 64 2.623737 3 C s
10 2.344924 1 C s 110 -2.150774 6 H s
Vector 41 Occ=0.000000D+00 E= 4.301620D-01
MO Center= -2.1D-01, -4.4D-02, -1.8D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.871110 2 C s 14 -9.336135 1 C s
39 -5.752971 2 C s 73 -3.633718 3 C px
141 3.331697 9 H s 10 -3.283388 1 C s
72 -2.932879 3 C s 35 2.697442 2 C s
15 -2.203925 1 C px 130 -2.211857 8 H s
Vector 42 Occ=0.000000D+00 E= 4.379657D-01
MO Center= 8.8D-03, 1.9D-01, 1.8D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.702063 3 C s 43 -10.702370 2 C s
10 5.850691 1 C s 45 5.381228 2 C py
74 3.652160 3 C py 14 3.341057 1 C s
121 -3.329344 7 H s 39 -3.159131 2 C s
120 -2.762614 7 H s 90 -2.642599 4 H s
Vector 43 Occ=0.000000D+00 E= 4.541132D-01
MO Center= -9.7D-01, 3.9D-01, -5.2D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.371239 2 C s 72 -11.683505 3 C s
45 -5.158482 2 C py 68 -3.653647 3 C s
17 3.502220 1 C pz 74 -2.877352 3 C py
14 -2.532297 1 C s 100 -2.399738 5 H s
101 -2.308833 5 H s 111 2.302071 6 H s
Vector 44 Occ=0.000000D+00 E= 4.759994D-01
MO Center= -4.7D-01, 9.7D-02, 5.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.113798 2 C s 72 -8.594592 3 C s
73 2.805596 3 C px 45 -2.490838 2 C py
16 -2.138710 1 C py 14 -2.074347 1 C s
10 -1.796008 1 C s 91 1.779947 4 H s
111 -1.668348 6 H s 74 -1.506301 3 C py
Vector 45 Occ=0.000000D+00 E= 4.971663D-01
MO Center= 4.6D-01, -5.6D-01, 4.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.140099 3 C s 43 -13.840577 2 C s
45 6.244081 2 C py 14 4.785472 1 C s
10 4.671300 1 C s 140 -2.899358 9 H s
16 -2.641294 1 C py 121 -2.474240 7 H s
68 -2.345133 3 C s 131 -2.246767 8 H s
Vector 46 Occ=0.000000D+00 E= 5.299776D-01
MO Center= 1.5D-01, -8.4D-02, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.668466 2 C s 10 -10.830430 1 C s
14 -8.974421 1 C s 72 -5.742737 3 C s
120 -3.295082 7 H s 6 3.257218 1 C s
39 3.042636 2 C s 130 2.799518 8 H s
121 -2.361293 7 H s 100 2.211433 5 H s
Vector 47 Occ=0.000000D+00 E= 5.332225D-01
MO Center= 6.5D-01, 4.7D-02, 4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.695059 2 C s 72 -4.328778 3 C s
14 -4.051248 1 C s 10 -3.489914 1 C s
39 2.224216 2 C s 120 -1.585992 7 H s
13 1.452837 1 C pz 90 1.325993 4 H s
130 1.160518 8 H s 6 1.147402 1 C s
Vector 48 Occ=0.000000D+00 E= 5.439006D-01
MO Center= 6.0D-01, -8.0D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.244142 3 C s 68 11.722562 3 C s
43 6.827156 2 C s 39 -5.840763 2 C s
10 5.133908 1 C s 14 4.291253 1 C s
64 -4.241604 3 C s 44 2.774882 2 C px
35 2.464712 2 C s 85 -2.367595 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.523903D-01
MO Center= -1.0D+00, 2.6D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.330154 1 C s 6 -4.262095 1 C s
68 -3.559891 3 C s 100 -2.903962 5 H s
24 -2.587225 1 C dxx 39 -2.542647 2 C s
90 -2.267076 4 H s 27 -2.199064 1 C dyy
140 2.133092 9 H s 29 -2.057559 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.590966D-01
MO Center= 5.8D-01, 4.3D-01, 2.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.597872 2 C s 39 -9.726718 2 C s
72 -8.161082 3 C s 14 -5.596595 1 C s
10 -3.058487 1 C s 120 2.778359 7 H s
131 2.728570 8 H s 73 2.653633 3 C px
35 2.401419 2 C s 68 2.307822 3 C s
Vector 51 Occ=0.000000D+00 E= 5.702106D-01
MO Center= -7.1D-01, 4.0D-01, -3.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.360393 1 C s 68 7.977073 3 C s
44 5.318647 2 C px 72 -5.236212 3 C s
39 -3.753803 2 C s 12 3.514177 1 C py
90 -3.332540 4 H s 91 3.162768 4 H s
121 -2.263160 7 H s 74 -2.128811 3 C py
Vector 52 Occ=0.000000D+00 E= 5.751004D-01
MO Center= -1.1D+00, -7.7D-02, -4.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.791316 2 C s 10 -5.909101 1 C s
14 -5.306942 1 C s 72 -4.411290 3 C s
13 3.460283 1 C pz 110 3.208181 6 H s
111 -2.722907 6 H s 101 2.568426 5 H s
44 -2.196186 2 C px 131 1.904973 8 H s
Vector 53 Occ=0.000000D+00 E= 5.998842D-01
MO Center= 1.8D-01, -1.1D-01, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.741229 2 C s 39 -9.247130 2 C s
72 -7.272899 3 C s 14 -6.279983 1 C s
10 5.597516 1 C s 44 -3.848733 2 C px
15 -2.762849 1 C px 40 2.491840 2 C px
11 2.398160 1 C px 45 -2.278885 2 C py
Vector 54 Occ=0.000000D+00 E= 6.031123D-01
MO Center= 1.9D-01, 7.6D-02, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.508980 2 C s 39 -12.105561 2 C s
10 8.776153 1 C s 72 -8.194264 3 C s
14 -4.378293 1 C s 44 -4.363296 2 C px
45 -3.848284 2 C py 15 -3.227015 1 C px
11 2.979119 1 C px 35 2.980539 2 C s
Vector 55 Occ=0.000000D+00 E= 6.391202D-01
MO Center= 3.8D-01, -3.1D-01, 2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.513615 1 C s 39 -5.920055 2 C s
43 3.998009 2 C s 72 -3.563479 3 C s
100 -2.334641 5 H s 6 -1.992213 1 C s
40 1.705488 2 C px 35 1.683515 2 C s
13 1.622070 1 C pz 14 1.471721 1 C s
Vector 56 Occ=0.000000D+00 E= 6.825717D-01
MO Center= -2.2D-01, 2.4D-01, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.745565 1 C s 43 -11.927784 2 C s
10 -6.544393 1 C s 39 5.929479 2 C s
40 -2.910567 2 C px 15 2.822428 1 C px
11 -2.769133 1 C px 100 -2.348652 5 H s
69 1.992588 3 C px 110 -1.922114 6 H s
Vector 57 Occ=0.000000D+00 E= 6.870704D-01
MO Center= 9.3D-01, -2.6D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.756933 1 C s 43 -12.431942 2 C s
44 10.956825 2 C px 73 -9.363894 3 C px
45 7.438586 2 C py 72 6.113300 3 C s
120 -6.024900 7 H s 130 -5.879900 8 H s
121 -5.473437 7 H s 131 -4.860397 8 H s
Vector 58 Occ=0.000000D+00 E= 6.999597D-01
MO Center= -2.7D-01, 5.8D-02, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.690446 1 C s 43 -10.882324 2 C s
44 5.599045 2 C px 10 -4.680759 1 C s
15 3.950029 1 C px 39 3.080537 2 C s
40 -2.980483 2 C px 72 -2.764226 3 C s
11 -2.727060 1 C px 110 -2.613549 6 H s
Vector 59 Occ=0.000000D+00 E= 7.197841D-01
MO Center= 7.7D-01, -2.3D-01, 5.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.971684 3 C s 43 -18.651786 2 C s
68 -14.759530 3 C s 39 13.470481 2 C s
74 6.109343 3 C py 70 -6.053945 3 C py
44 -5.968347 2 C px 41 -5.909104 2 C py
45 5.493261 2 C py 40 5.086099 2 C px
Vector 60 Occ=0.000000D+00 E= 7.752743D-01
MO Center= 2.2D-01, -1.4D-01, -3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.595859 2 C px 69 -3.153106 3 C px
70 -2.278473 3 C py 44 -2.239792 2 C px
73 2.131523 3 C px 141 -2.106400 9 H s
139 2.049879 9 H s 131 1.998465 8 H s
43 -1.902195 2 C s 74 1.695992 3 C py
Vector 61 Occ=0.000000D+00 E= 8.366916D-01
MO Center= -7.4D-01, 5.2D-01, -4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.419765 1 C s 68 4.286587 3 C s
41 3.505950 2 C py 72 -2.666452 3 C s
10 -2.570288 1 C s 45 -2.050675 2 C py
43 -1.946646 2 C s 119 -1.515846 7 H s
121 1.503292 7 H s 12 -1.437198 1 C py
Vector 62 Occ=0.000000D+00 E= 8.813226D-01
MO Center= -6.7D-01, 2.2D-01, -2.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.087113 1 C s 72 2.812028 3 C s
14 -2.639379 1 C s 39 -2.484067 2 C s
41 -2.183205 2 C py 68 -1.842459 3 C s
6 -1.338492 1 C s 69 1.238491 3 C px
45 1.215050 2 C py 119 1.116348 7 H s
Vector 63 Occ=0.000000D+00 E= 9.119781D-01
MO Center= 1.1D+00, -1.1D+00, 1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.010013 3 C px 73 -2.070339 3 C px
70 1.984056 3 C py 141 1.733359 9 H s
139 -1.712039 9 H s 40 -1.590760 2 C px
131 -1.531813 8 H s 129 1.508839 8 H s
44 1.451429 2 C px 10 -1.076104 1 C s
Vector 64 Occ=0.000000D+00 E= 9.318397D-01
MO Center= -2.5D-01, 5.6D-02, -2.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.491250 2 C s 10 -7.771740 1 C s
14 5.232490 1 C s 41 -4.956585 2 C py
68 -4.351532 3 C s 40 -4.153676 2 C px
69 3.499101 3 C px 11 -3.266875 1 C px
35 -2.995999 2 C s 43 -2.997010 2 C s
Vector 65 Occ=0.000000D+00 E= 9.337880D-01
MO Center= -3.2D-01, 3.4D-01, -2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.219245 1 C s 68 -2.054880 3 C s
72 1.874401 3 C s 41 -1.712037 2 C py
42 1.503899 2 C pz 43 -1.224610 2 C s
6 -1.126013 1 C s 45 0.819716 2 C py
14 0.787468 1 C s 27 -0.784200 1 C dyy
Vector 66 Occ=0.000000D+00 E= 9.850575D-01
MO Center= 5.0D-01, -1.6D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.470716 1 C s 43 -1.846593 2 C s
40 -1.550698 2 C px 68 1.510330 3 C s
10 -1.473193 1 C s 28 1.285486 1 C dyz
39 1.111186 2 C s 147 -1.077608 9 H pz
44 1.012372 2 C px 71 0.925388 3 C pz
Vector 67 Occ=0.000000D+00 E= 1.012656D+00
MO Center= 5.7D-01, -4.6D-01, 3.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.014972 2 C py 68 1.914337 3 C s
39 -1.626881 2 C s 40 -1.565607 2 C px
72 -1.398146 3 C s 12 -1.277261 1 C py
71 -1.246487 3 C pz 137 1.090437 8 H pz
89 1.058560 4 H s 43 0.787769 2 C s
Vector 68 Occ=0.000000D+00 E= 1.029211D+00
MO Center= 1.6D-01, -1.2D-04, 9.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.239359 3 C s 10 4.967511 1 C s
40 4.407040 2 C px 43 -4.262329 2 C s
68 -2.544209 3 C s 41 -2.193846 2 C py
45 2.156810 2 C py 89 -1.599966 4 H s
12 1.483427 1 C py 11 1.416151 1 C px
Vector 69 Occ=0.000000D+00 E= 1.084293D+00
MO Center= -3.9D-01, 5.4D-02, -8.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.943522 2 C s 68 -6.876520 3 C s
14 -5.808874 1 C s 72 -5.139883 3 C s
45 -2.612210 2 C py 70 -2.518300 3 C py
35 2.231204 2 C s 69 1.759618 3 C px
40 1.705042 2 C px 44 -1.654439 2 C px
Vector 70 Occ=0.000000D+00 E= 1.122811D+00
MO Center= -2.3D-02, 3.0D-03, -5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.906261 2 C s 10 -2.074783 1 C s
13 1.989519 1 C pz 86 1.635309 3 C dyz
41 -1.513870 2 C py 42 -1.481872 2 C pz
64 -1.280164 3 C s 87 -1.196171 3 C dzz
35 -1.099209 2 C s 110 1.032293 6 H s
Vector 71 Occ=0.000000D+00 E= 1.144159D+00
MO Center= -1.8D-01, 1.2D-01, -9.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.002617 3 C s 43 -4.173545 2 C s
45 2.900327 2 C py 13 -2.507789 1 C pz
64 -2.510454 3 C s 10 2.437593 1 C s
40 2.357820 2 C px 82 -1.924118 3 C dxx
41 -1.863494 2 C py 42 1.630380 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.167495D+00
MO Center= -2.3D-01, 4.8D-02, -4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.660648 1 C pz 14 -2.424107 1 C s
64 -2.330053 3 C s 40 2.260338 2 C px
99 -1.913095 5 H s 68 1.716933 3 C s
109 1.699496 6 H s 10 1.669050 1 C s
17 -1.619055 1 C pz 82 -1.626487 3 C dxx
Vector 73 Occ=0.000000D+00 E= 1.173491D+00
MO Center= -7.8D-01, 5.8D-02, 6.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.356026 2 C s 14 5.303558 1 C s
68 4.420184 3 C s 12 -3.776231 1 C py
41 3.330767 2 C py 10 3.207053 1 C s
39 -2.540259 2 C s 69 -1.994018 3 C px
44 1.900714 2 C px 70 1.803652 3 C py
Vector 74 Occ=0.000000D+00 E= 1.211962D+00
MO Center= -7.3D-01, 1.1D-01, -6.2D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.354880 3 C s 10 7.019787 1 C s
72 4.760282 3 C s 11 4.336664 1 C px
43 -4.145224 2 C s 64 3.759919 3 C s
35 -3.007888 2 C s 56 -2.654816 2 C dyy
85 2.550352 3 C dyy 82 2.503979 3 C dxx
Vector 75 Occ=0.000000D+00 E= 1.236620D+00
MO Center= 3.1D-02, 3.8D-02, -1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.645800 3 C s 10 4.435128 1 C s
43 3.705566 2 C s 14 -2.526022 1 C s
35 2.412566 2 C s 70 -2.367796 3 C py
6 -2.012744 1 C s 41 -1.927205 2 C py
69 1.891051 3 C px 53 1.751764 2 C dxx
Vector 76 Occ=0.000000D+00 E= 1.289000D+00
MO Center= 1.9D-01, 3.9D-02, 1.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.568989 3 C s 26 1.610527 1 C dxz
72 -1.608097 3 C s 84 1.481774 3 C dxz
53 -1.316405 2 C dxx 35 -1.296650 2 C s
83 -1.244181 3 C dxy 130 -1.082119 8 H s
74 -1.075491 3 C py 57 -1.030750 2 C dyz
Vector 77 Occ=0.000000D+00 E= 1.304154D+00
MO Center= 4.7D-02, -1.4D-01, 5.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.273119 1 C s 68 -10.674990 3 C s
72 8.982516 3 C s 43 -7.293604 2 C s
40 6.740432 2 C px 70 -4.943775 3 C py
39 4.174437 2 C s 41 -3.632124 2 C py
11 3.115945 1 C px 29 -2.575048 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.333370D+00
MO Center= -2.0D-01, 3.0D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.353095 1 C s 39 -5.711502 2 C s
40 3.541131 2 C px 43 3.401499 2 C s
72 -2.680273 3 C s 14 -2.461651 1 C s
27 -2.279620 1 C dyy 6 -1.792341 1 C s
35 1.546956 2 C s 69 -1.493097 3 C px
Vector 79 Occ=0.000000D+00 E= 1.356470D+00
MO Center= -3.1D-01, 2.6D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.903259 3 C s 10 -4.555322 1 C s
39 3.347555 2 C s 64 -2.434223 3 C s
40 -2.381618 2 C px 72 -1.983447 3 C s
82 -1.978271 3 C dxx 87 -1.797235 3 C dzz
90 1.773400 4 H s 54 -1.697724 2 C dxy
Vector 80 Occ=0.000000D+00 E= 1.381027D+00
MO Center= -2.2D-01, 1.5D-01, 2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.123552 2 C s 39 12.279341 2 C s
72 11.527964 3 C s 68 -9.435130 3 C s
41 -2.970577 2 C py 45 2.724111 2 C py
64 2.590095 3 C s 35 -2.560894 2 C s
70 -2.441402 3 C py 58 -2.337286 2 C dzz
Vector 81 Occ=0.000000D+00 E= 1.391947D+00
MO Center= -6.7D-01, 3.1D-01, 2.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.100287 2 C s 43 -3.749746 2 C s
6 -3.652479 1 C s 24 -3.541089 1 C dxx
27 -2.791109 1 C dyy 68 -2.760105 3 C s
40 -2.633019 2 C px 35 -2.387866 2 C s
56 -2.210788 2 C dyy 11 -1.942641 1 C px
Vector 82 Occ=0.000000D+00 E= 1.428730D+00
MO Center= 1.8D-01, 1.7D-01, 3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.087948 2 C s 43 -7.314361 2 C s
72 5.360427 3 C s 89 -2.781933 4 H s
12 2.748839 1 C py 129 2.275215 8 H s
83 -2.030921 3 C dxy 69 1.803945 3 C px
58 -1.788588 2 C dzz 25 -1.724102 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.443147D+00
MO Center= -7.9D-01, 3.7D-01, -2.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.244797 1 C s 39 -3.655659 2 C s
28 3.624359 1 C dyz 99 3.400189 5 H s
68 2.782983 3 C s 29 -2.570141 1 C dzz
109 -2.520651 6 H s 13 -2.321174 1 C pz
6 -2.242111 1 C s 57 -2.108966 2 C dyz
Vector 84 Occ=0.000000D+00 E= 1.455291D+00
MO Center= 4.3D-01, -3.3D-02, 1.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.795086 2 C s 41 -4.071760 2 C py
44 -4.026747 2 C px 43 -3.724858 2 C s
10 -3.545061 1 C s 72 3.391520 3 C s
69 3.273091 3 C px 74 3.076748 3 C py
140 -2.796850 9 H s 68 -2.668560 3 C s
Vector 85 Occ=0.000000D+00 E= 1.485118D+00
MO Center= 4.2D-01, -2.6D-01, 8.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.900552 3 C s 10 9.340970 1 C s
39 -9.010864 2 C s 72 -5.901238 3 C s
85 -4.544359 3 C dyy 64 -4.284287 3 C s
6 -4.039325 1 C s 35 3.915913 2 C s
29 -3.516560 1 C dzz 43 3.416381 2 C s
Vector 86 Occ=0.000000D+00 E= 1.509910D+00
MO Center= 3.9D-01, -8.2D-01, 9.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.507026 1 C s 68 7.788688 3 C s
44 5.763512 2 C px 43 -5.157869 2 C s
39 -4.420085 2 C s 10 3.766793 1 C s
130 -3.760902 8 H s 73 -2.715270 3 C px
121 -2.613599 7 H s 129 -2.514224 8 H s
Vector 87 Occ=0.000000D+00 E= 1.520805D+00
MO Center= -2.1D-01, 9.6D-03, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.883296 1 C dxz 99 2.948093 5 H s
39 -2.919964 2 C s 55 2.134180 2 C dxz
100 1.829862 5 H s 107 -1.796384 5 H pz
13 -1.587372 1 C pz 10 -1.401446 1 C s
14 -1.402815 1 C s 85 1.394784 3 C dyy
Vector 88 Occ=0.000000D+00 E= 1.531501D+00
MO Center= 1.8D-01, 1.1D-01, -8.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.048342 2 C s 14 -10.939405 1 C s
39 -9.150937 2 C s 10 -6.407516 1 C s
44 -5.148497 2 C px 72 -4.871354 3 C s
73 4.277713 3 C px 45 -3.606967 2 C py
120 3.141831 7 H s 70 2.648695 3 C py
Vector 89 Occ=0.000000D+00 E= 1.549952D+00
MO Center= -5.4D-01, -7.0D-02, -6.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.610991 1 C s 14 5.733364 1 C s
39 -4.516434 2 C s 110 -2.917578 6 H s
100 -2.700916 5 H s 73 2.570891 3 C px
43 -2.443520 2 C s 120 2.381220 7 H s
45 -2.288975 2 C py 83 -2.041813 3 C dxy
Vector 90 Occ=0.000000D+00 E= 1.610674D+00
MO Center= -3.4D-01, 9.5D-03, -2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.046584 2 C s 6 5.836811 1 C s
10 -5.612374 1 C s 14 5.343719 1 C s
68 -4.958805 3 C s 43 -4.703085 2 C s
27 4.076274 1 C dyy 89 -3.856423 4 H s
29 3.486330 1 C dzz 139 3.222078 9 H s
Vector 91 Occ=0.000000D+00 E= 1.692117D+00
MO Center= -3.9D-01, 3.0D-01, -2.5D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.358068 1 C s 68 5.119819 3 C s
54 4.713218 2 C dxy 72 -4.351189 3 C s
6 4.260077 1 C s 10 -4.076062 1 C s
25 3.629847 1 C dxy 27 3.431922 1 C dyy
109 -2.758274 6 H s 56 -2.634615 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.889065D+00
MO Center= 1.8D-01, -1.1D-01, 4.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.591221 7 H s 56 -7.704311 2 C dyy
82 6.999889 3 C dxx 139 -6.691023 9 H s
54 -6.443855 2 C dxy 39 5.023422 2 C s
10 -4.743351 1 C s 35 -4.624310 2 C s
68 -4.079860 3 C s 64 3.266168 3 C s
Vector 93 Occ=0.000000D+00 E= 1.969653D+00
MO Center= 4.7D-01, -3.5D-02, 5.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.591235 2 C dxx 129 6.454186 8 H s
64 -6.287136 3 C s 85 -5.920755 3 C dyy
43 5.832784 2 C s 6 -5.378399 1 C s
82 -5.037038 3 C dxx 10 5.001651 1 C s
14 -4.863571 1 C s 35 4.564258 2 C s
Vector 94 Occ=0.000000D+00 E= 2.608809D+00
MO Center= -1.1D+00, -1.7D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.971172 6 H s 99 -2.229380 5 H s
39 2.042957 2 C s 68 -1.809917 3 C s
13 1.540373 1 C pz 119 1.227218 7 H s
139 -1.191531 9 H s 108 -1.150349 6 H s
82 1.137501 3 C dxx 17 -1.099490 1 C pz
Vector 95 Occ=0.000000D+00 E= 2.658909D+00
MO Center= -1.0D+00, 6.8D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.977148 2 C s 72 -4.901463 3 C s
89 -3.812107 4 H s 14 -2.655503 1 C s
39 -2.227718 2 C s 12 1.853366 1 C py
45 -1.459147 2 C py 99 1.457817 5 H s
91 1.322076 4 H s 88 1.286887 4 H s
Vector 96 Occ=0.000000D+00 E= 2.729806D+00
MO Center= 2.9D-01, -2.4D-01, 9.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.819897 7 H s 129 -3.699342 8 H s
10 -3.160209 1 C s 14 2.977899 1 C s
39 2.333267 2 C s 72 -2.118616 3 C s
35 -1.905952 2 C s 64 1.904517 3 C s
56 -1.724224 2 C dyy 82 1.460881 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768110D+00
MO Center= 5.0D-01, -1.2D-02, 3.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.191641 2 C pz 14 1.096328 1 C s
43 -1.086164 2 C s 67 1.038519 3 C pz
89 0.992416 4 H s 34 -0.943532 2 C pz
26 -0.877008 1 C dxz 63 -0.837002 3 C pz
68 0.657978 3 C s 12 -0.589742 1 C py
Vector 98 Occ=0.000000D+00 E= 2.831526D+00
MO Center= 1.3D+00, -3.0D-01, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.229192 3 C s 139 4.893458 9 H s
43 -4.503544 2 C s 45 2.375993 2 C py
64 -2.384574 3 C s 119 2.233958 7 H s
85 -2.057528 3 C dyy 129 2.041227 8 H s
41 -1.946493 2 C py 68 -1.810645 3 C s
Vector 99 Occ=0.000000D+00 E= 2.887160D+00
MO Center= 5.8D-01, -3.1D-01, 4.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.361882 6 H s 67 -1.249166 3 C pz
38 1.206962 2 C pz 72 1.081259 3 C s
43 -0.972707 2 C s 63 0.873213 3 C pz
34 -0.826709 2 C pz 139 0.748859 9 H s
99 -0.714123 5 H s 13 0.671311 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.967166D+00
MO Center= 3.4D-01, -2.1D-01, 3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.217721 1 C s 39 3.902865 2 C s
43 -3.696328 2 C s 129 3.534580 8 H s
69 3.247692 3 C px 41 -2.913501 2 C py
40 -2.606237 2 C px 10 -1.979324 1 C s
89 1.958152 4 H s 119 1.851559 7 H s
Vector 101 Occ=0.000000D+00 E= 3.036982D+00
MO Center= -7.0D-01, 9.3D-02, -9.8D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -4.648660 1 C s 6 4.436746 1 C s
99 -4.456058 5 H s 109 -4.189132 6 H s
89 -3.748721 4 H s 119 3.154612 7 H s
64 3.068664 3 C s 35 -2.945655 2 C s
139 -2.725017 9 H s 68 -2.683257 3 C s
Vector 102 Occ=0.000000D+00 E= 3.096895D+00
MO Center= 6.1D-02, -1.2D-01, -7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.482429 6 H s 13 1.076573 1 C pz
129 1.049927 8 H s 12 1.032733 1 C py
64 -1.036885 3 C s 6 -0.953358 1 C s
51 0.934365 2 C dyz 139 0.927195 9 H s
78 0.921912 3 C dxz 82 -0.876520 3 C dxx
Vector 103 Occ=0.000000D+00 E= 3.142197D+00
MO Center= -3.3D-01, 5.7D-02, 1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.444200 1 C s 119 -2.300747 7 H s
43 2.253486 2 C s 72 -2.187448 3 C s
39 -2.046875 2 C s 99 1.816972 5 H s
35 1.796006 2 C s 85 -1.748252 3 C dyy
40 1.596655 2 C px 64 -1.243485 3 C s
Vector 104 Occ=0.000000D+00 E= 3.165437D+00
MO Center= 5.4D-01, -2.5D-01, 7.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.909858 7 H s 10 1.897237 1 C s
53 1.906215 2 C dxx 35 1.892852 2 C s
85 -1.568698 3 C dyy 64 -1.246666 3 C s
6 -1.214814 1 C s 139 1.187063 9 H s
70 -1.167887 3 C py 39 -1.114748 2 C s
Vector 105 Occ=0.000000D+00 E= 3.171117D+00
MO Center= 1.2D-01, -1.5D-01, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.151337 5 H s 10 1.981939 1 C s
13 1.290455 1 C pz 26 -1.182065 1 C dxz
53 1.092921 2 C dxx 40 1.085804 2 C px
70 -1.076458 3 C py 35 0.858776 2 C s
85 -0.802804 3 C dyy 119 -0.774061 7 H s
Vector 106 Occ=0.000000D+00 E= 3.192661D+00
MO Center= 3.6D-01, -3.1D-02, 3.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.152498 3 C s 64 -2.496158 3 C s
119 -2.297767 7 H s 139 1.945467 9 H s
10 1.818483 1 C s 82 -1.784383 3 C dxx
69 -1.481380 3 C px 89 -1.385085 4 H s
54 -1.351775 2 C dxy 87 -1.307526 3 C dzz
Vector 107 Occ=0.000000D+00 E= 3.220094D+00
MO Center= -6.2D-01, 7.4D-02, -8.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.917498 3 C s 109 1.841709 6 H s
26 -1.305805 1 C dxz 28 -1.227279 1 C dyz
20 0.931798 1 C dxz 25 -0.809378 1 C dxy
57 0.709511 2 C dyz 83 -0.703469 3 C dxy
41 0.693313 2 C py 80 0.640348 3 C dyz
Vector 108 Occ=0.000000D+00 E= 3.314631D+00
MO Center= 4.9D-02, 1.6D-01, 7.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.806358 2 C px 43 -1.781803 2 C s
10 1.573700 1 C s 119 -1.494272 7 H s
69 -1.315497 3 C px 68 1.210880 3 C s
83 -1.148165 3 C dxy 72 0.960061 3 C s
11 0.941622 1 C px 99 0.881352 5 H s
Vector 109 Occ=0.000000D+00 E= 3.381400D+00
MO Center= 5.0D-01, 1.4D-01, 3.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.735352 1 C s 40 3.256640 2 C px
39 -3.168361 2 C s 85 -2.130832 3 C dyy
72 1.943718 3 C s 83 -1.709504 3 C dxy
129 1.707855 8 H s 45 1.676351 2 C py
69 -1.677137 3 C px 73 -1.682900 3 C px
Vector 110 Occ=0.000000D+00 E= 3.404084D+00
MO Center= -1.5D-01, 5.8D-02, 1.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.125863 1 C s 43 -1.734387 2 C s
72 1.515691 3 C s 40 1.180714 2 C px
14 1.124318 1 C s 26 0.986383 1 C dxz
49 0.904700 2 C dxz 84 0.807971 3 C dxz
39 -0.761430 2 C s 78 -0.716052 3 C dxz
Vector 111 Occ=0.000000D+00 E= 3.422364D+00
MO Center= 2.0D-01, -1.9D-01, 3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.543345 1 C s 72 5.430059 3 C s
68 -5.093395 3 C s 43 -4.043197 2 C s
40 3.373883 2 C px 11 2.817928 1 C px
6 -2.177597 1 C s 70 -1.725248 3 C py
27 -1.666275 1 C dyy 29 -1.664768 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.508454D+00
MO Center= -5.5D-01, 1.8D-01, -8.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.273067 3 C s 139 -2.778309 9 H s
39 -2.698197 2 C s 41 2.433443 2 C py
25 -2.028709 1 C dxy 64 1.687400 3 C s
82 1.512548 3 C dxx 129 -1.459869 8 H s
109 1.425877 6 H s 99 1.405563 5 H s
Vector 113 Occ=0.000000D+00 E= 3.536111D+00
MO Center= -3.0D-01, 1.1D-01, -5.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.066195 6 H s 13 1.999950 1 C pz
72 -1.842839 3 C s 89 1.740963 4 H s
9 1.632934 1 C pz 27 -1.618559 1 C dyy
43 1.582642 2 C s 129 -1.568613 8 H s
6 -1.344727 1 C s 41 1.339115 2 C py
Vector 114 Occ=0.000000D+00 E= 3.573244D+00
MO Center= -5.8D-01, 2.6D-01, -6.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.499466 1 C pz 99 -2.509833 5 H s
109 2.151520 6 H s 26 -1.955054 1 C dxz
68 -1.604136 3 C s 39 1.503502 2 C s
13 1.213174 1 C pz 107 1.174310 5 H pz
5 -0.983012 1 C pz 14 0.892142 1 C s
Vector 115 Occ=0.000000D+00 E= 3.593552D+00
MO Center= 2.2D-01, -2.1D-01, 5.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.943571 2 C s 43 -2.361645 2 C s
66 -2.117419 3 C py 119 -2.013332 7 H s
99 1.977776 5 H s 129 -1.969640 8 H s
35 1.697714 2 C s 83 1.556820 3 C dxy
68 -1.526609 3 C s 14 1.500620 1 C s
Vector 116 Occ=0.000000D+00 E= 3.619398D+00
MO Center= -4.3D-01, 1.6D-01, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.760765 4 H s 12 -2.421773 1 C py
8 -2.326369 1 C py 28 2.219543 1 C dyz
14 1.967880 1 C s 109 -1.836127 6 H s
54 -1.723277 2 C dxy 44 1.622373 2 C px
129 -1.554035 8 H s 56 -1.310965 2 C dyy
Vector 117 Occ=0.000000D+00 E= 3.665346D+00
MO Center= -2.1D-01, 5.7D-02, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.626366 8 H s 64 4.349846 3 C s
85 3.880570 3 C dyy 53 -3.851842 2 C dxx
14 -3.638126 1 C s 119 3.441625 7 H s
43 3.360910 2 C s 39 -3.046526 2 C s
139 -2.877219 9 H s 83 2.726011 3 C dxy
Vector 118 Occ=0.000000D+00 E= 3.671048D+00
MO Center= 2.3D-01, -5.3D-02, 2.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.814381 6 H s 64 -1.612823 3 C s
139 1.530489 9 H s 82 -1.352426 3 C dxx
28 -1.307168 1 C dyz 129 1.273269 8 H s
8 1.110169 1 C py 57 1.044211 2 C dyz
99 -0.999836 5 H s 86 0.973394 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.720824D+00
MO Center= -7.5D-02, 1.3D-01, -3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.350982 7 H s 54 -2.685099 2 C dxy
37 -2.389148 2 C py 72 2.301818 3 C s
89 -2.230993 4 H s 43 -2.006859 2 C s
25 -1.932710 1 C dxy 139 1.733898 9 H s
64 -1.502119 3 C s 56 -1.458534 2 C dyy
Vector 120 Occ=0.000000D+00 E= 3.777415D+00
MO Center= 1.5D-01, -1.1D-01, 8.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.085312 2 C dxy 68 2.724267 3 C s
83 -2.665778 3 C dxy 139 2.572015 9 H s
39 -2.360125 2 C s 70 2.328180 3 C py
41 2.241385 2 C py 37 2.106876 2 C py
119 -1.953325 7 H s 65 -1.914010 3 C px
Vector 121 Occ=0.000000D+00 E= 3.809300D+00
MO Center= -1.1D+00, 2.7D-01, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.452383 2 C s 56 1.752525 2 C dyy
14 -1.731251 1 C s 119 -1.588198 7 H s
72 -1.499084 3 C s 129 -1.484882 8 H s
83 1.251134 3 C dxy 35 1.106534 2 C s
6 0.871783 1 C s 29 0.811849 1 C dzz
Vector 122 Occ=0.000000D+00 E= 3.835986D+00
MO Center= 2.3D-01, -3.2D-02, -4.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.536484 9 H s 82 3.341897 3 C dxx
56 -2.970469 2 C dyy 119 2.764596 7 H s
6 -1.972808 1 C s 65 1.719323 3 C px
64 1.507314 3 C s 99 1.510606 5 H s
14 1.493748 1 C s 29 -1.476734 1 C dzz
Vector 123 Occ=0.000000D+00 E= 3.936996D+00
MO Center= 9.6D-01, -3.1D-01, 1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.647475 9 H pz 72 0.611169 3 C s
134 0.611053 8 H pz 124 0.601083 7 H pz
137 -0.530834 8 H pz 55 0.525000 2 C dxz
53 -0.510574 2 C dxx 127 -0.510394 7 H pz
6 0.507193 1 C s 43 -0.487853 2 C s
Vector 124 Occ=0.000000D+00 E= 3.943336D+00
MO Center= 7.2D-01, -4.3D-01, 7.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.339410 1 C s 43 -1.162780 2 C s
10 1.099339 1 C s 68 -1.104257 3 C s
65 -0.926156 3 C px 139 0.849678 9 H s
39 0.746774 2 C s 143 0.739951 9 H py
53 0.686633 2 C dxx 56 -0.645271 2 C dyy
Vector 125 Occ=0.000000D+00 E= 3.953554D+00
MO Center= -1.2D+00, 8.5D-03, -3.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.059930 3 C s 26 -0.896706 1 C dxz
112 0.747077 6 H px 43 -0.738285 2 C s
39 -0.673642 2 C s 102 -0.671630 5 H px
9 0.642352 1 C pz 109 0.585966 6 H s
107 0.551568 5 H pz 20 0.519107 1 C dxz
Vector 126 Occ=0.000000D+00 E= 3.994415D+00
MO Center= 1.1D+00, -1.0D+00, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.898269 3 C dxz 78 0.871345 3 C dxz
134 0.759706 8 H pz 144 -0.720469 9 H pz
137 -0.678699 8 H pz 86 -0.634656 3 C dyz
147 0.637425 9 H pz 80 0.624506 3 C dyz
72 -0.390698 3 C s 55 0.272413 2 C dxz
Vector 127 Occ=0.000000D+00 E= 4.014147D+00
MO Center= 7.8D-01, 2.6D-01, 6.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.838604 7 H pz 57 0.803257 2 C dyz
127 -0.771576 7 H pz 43 -0.756288 2 C s
51 -0.705442 2 C dyz 72 0.673198 3 C s
144 -0.532940 9 H pz 147 0.488771 9 H pz
84 -0.457342 3 C dxz 134 -0.458069 8 H pz
Vector 128 Occ=0.000000D+00 E= 4.046678D+00
MO Center= -7.0D-01, 2.8D-01, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.981926 1 C s 39 -3.000637 2 C s
68 2.104483 3 C s 72 -1.717580 3 C s
119 1.457050 7 H s 36 -1.399045 2 C px
139 -1.360370 9 H s 7 -1.299200 1 C px
11 -1.301528 1 C px 43 -1.249573 2 C s
Vector 129 Occ=0.000000D+00 E= 4.078200D+00
MO Center= -7.8D-01, 2.6D-01, -2.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.752554 3 C s 43 -3.370517 2 C s
39 1.814988 2 C s 45 1.680789 2 C py
54 -1.225896 2 C dxy 6 -1.109277 1 C s
83 -1.010719 3 C dxy 82 0.995113 3 C dxx
139 -0.891195 9 H s 53 0.879700 2 C dxx
Vector 130 Occ=0.000000D+00 E= 4.113506D+00
MO Center= -1.1D+00, 6.6D-01, -2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.064610 1 C s 13 1.009966 1 C pz
39 -0.942180 2 C s 40 0.942961 2 C px
28 0.798976 1 C dyz 94 0.781723 4 H pz
35 0.705523 2 C s 97 -0.699478 4 H pz
119 -0.683261 7 H s 56 0.573375 2 C dyy
Vector 131 Occ=0.000000D+00 E= 4.118640D+00
MO Center= -1.1D-01, 1.0D-01, -9.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.064458 1 C s 39 -1.975512 2 C s
40 1.944209 2 C px 72 1.419095 3 C s
27 -1.332304 1 C dyy 119 -1.292625 7 H s
56 1.277031 2 C dyy 35 1.258445 2 C s
68 1.150690 3 C s 54 -1.064281 2 C dxy
Vector 132 Occ=0.000000D+00 E= 4.162438D+00
MO Center= -5.7D-01, 2.0D-01, 1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.654436 3 C dyy 129 1.637535 8 H s
53 1.551194 2 C dxx 54 -1.384808 2 C dxy
119 1.369398 7 H s 56 -1.314861 2 C dyy
12 1.236095 1 C py 83 -1.124936 3 C dxy
40 -0.969332 2 C px 6 -0.826564 1 C s
Vector 133 Occ=0.000000D+00 E= 4.221390D+00
MO Center= -2.2D-02, 5.4D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.603918 3 C s 10 -3.408123 1 C s
41 2.427095 2 C py 40 -2.267222 2 C px
72 -1.789558 3 C s 70 1.572861 3 C py
11 -1.538131 1 C px 39 -1.440151 2 C s
43 1.107402 2 C s 85 -1.063026 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.267311D+00
MO Center= -3.1D-01, -3.0D-01, 7.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.452685 2 C s 68 -4.864098 3 C s
72 2.315481 3 C s 43 -2.213435 2 C s
35 -2.177190 2 C s 119 2.149435 7 H s
10 -2.053341 1 C s 64 2.013167 3 C s
41 -1.857557 2 C py 56 -1.824963 2 C dyy
Vector 135 Occ=0.000000D+00 E= 4.437057D+00
MO Center= -1.8D-02, -8.4D-03, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.203580 2 C s 139 2.933948 9 H s
68 -2.472522 3 C s 43 -2.338592 2 C s
14 2.305048 1 C s 82 -2.217279 3 C dxx
119 -1.954635 7 H s 129 1.687156 8 H s
54 1.533246 2 C dxy 145 -1.298343 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641260D+00
MO Center= 7.1D-01, -3.6D-01, 9.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.350787 1 C s 43 -3.723980 2 C s
68 2.439988 3 C s 129 -2.375930 8 H s
44 1.919219 2 C px 53 -1.859610 2 C dxx
85 1.866886 3 C dyy 35 -1.711360 2 C s
139 -1.674905 9 H s 6 1.472393 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903576D+00
MO Center= 5.7D-02, 3.2D-01, 1.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.040147 2 C dxx 6 -1.804776 1 C s
139 1.777860 9 H s 7 -1.649672 1 C px
24 -1.524887 1 C dxx 10 1.485131 1 C s
14 -1.463015 1 C s 36 -1.413777 2 C px
64 -1.345876 3 C s 82 -1.333992 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.060964D+00
MO Center= -1.2D+00, 3.4D-02, -4.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.391987 1 C pz 72 1.121463 3 C s
20 -0.970454 1 C dxz 44 -0.946727 2 C px
99 -0.937939 5 H s 109 0.844751 6 H s
22 -0.823485 1 C dyz 43 -0.758344 2 C s
104 0.751267 5 H pz 14 -0.643740 1 C s
Vector 139 Occ=0.000000D+00 E= 5.079516D+00
MO Center= -5.4D-02, -3.3D-01, 8.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.927127 2 C s 72 -2.103923 3 C s
73 1.700773 3 C px 119 1.567337 7 H s
14 -1.453775 1 C s 44 -1.377475 2 C px
45 -1.255685 2 C py 130 1.107395 8 H s
66 -1.093150 3 C py 56 -0.973186 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.138304D+00
MO Center= -6.5D-01, 2.2D-01, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.293430 2 C dxy 8 1.417740 1 C py
44 1.176584 2 C px 66 1.174119 3 C py
119 -1.083783 7 H s 72 -0.988972 3 C s
74 -0.867209 3 C py 89 -0.862800 4 H s
22 -0.814349 1 C dyz 82 -0.807849 3 C dxx
Vector 141 Occ=0.000000D+00 E= 5.191553D+00
MO Center= 9.0D-01, -1.1D-02, 8.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.412419 2 C py 66 2.142538 3 C py
43 -2.098036 2 C s 83 -1.953909 3 C dxy
65 -1.828010 3 C px 54 1.536788 2 C dxy
35 -1.469909 2 C s 39 1.399288 2 C s
72 1.329681 3 C s 48 1.254053 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651333D+00
MO Center= 6.9D-01, -2.1D-01, 8.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.330445 3 C s 39 4.636547 2 C s
35 4.474856 2 C s 43 -4.327008 2 C s
68 3.395148 3 C s 14 2.820762 1 C s
76 -2.280558 3 C dxx 79 -2.255972 3 C dyy
81 -2.261664 3 C dzz 47 -2.230600 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.813521D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.088649 1 C s 6 6.573123 1 C s
21 -3.151551 1 C dyy 23 -3.160456 1 C dzz
18 -3.119927 1 C dxx 43 -2.560436 2 C s
27 -2.527684 1 C dyy 29 -2.431274 1 C dzz
24 -2.406710 1 C dxx 2 -1.788088 1 C s
Vector 144 Occ=0.000000D+00 E= 8.953210D+00
MO Center= 6.1D-01, -1.6D-01, 6.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.849336 2 C s 68 -5.902963 3 C s
35 4.366094 2 C s 64 -4.282553 3 C s
72 3.306426 3 C s 43 -3.224308 2 C s
10 -2.591562 1 C s 50 -2.303247 2 C dyy
52 -2.292266 2 C dzz 47 -2.258107 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463371D+01
MO Center= 6.7D-01, -2.3D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.143557 2 C s 39 5.100346 2 C s
64 4.925853 3 C s 68 4.522833 3 C s
35 3.555392 2 C s 14 3.372224 1 C s
60 -3.252203 3 C s 31 -2.918458 2 C s
53 -2.047009 2 C dxx 56 -2.025359 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532092D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.624680 1 C s 6 5.806339 1 C s
2 -4.460211 1 C s 27 -2.823341 1 C dyy
23 -2.737602 1 C dzz 21 -2.718418 1 C dyy
18 -2.685298 1 C dxx 24 -2.660564 1 C dxx
29 -2.615761 1 C dzz 1 2.504950 1 C s
Vector 147 Occ=0.000000D+00 E= 3.563633D+01
MO Center= 6.5D-01, -1.5D-01, 7.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.303919 2 C s 68 -6.977614 3 C s
43 -4.799118 2 C s 72 4.458514 3 C s
35 4.169241 2 C s 64 -3.797074 3 C s
31 -3.399167 2 C s 60 3.071530 3 C s
53 -2.428053 2 C dxx 58 -2.328817 2 C dzz
center of mass
--------------
x = 0.05172675 y = -0.00332477 z = 0.00397846
moments of inertia (a.u.)
------------------
69.500394478179 59.700178878264 -19.228929945857
59.700178878264 165.198411042592 9.747119093914
-19.228929945857 9.747119093914 218.346412130443
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.145980 -0.072990 -0.072990 -0.000000
1 0 1 0 0.071214 0.035607 0.035607 -0.000000
1 0 0 1 -0.005072 -0.002536 -0.002536 -0.000000
2 2 0 0 -14.631521 -58.046425 -58.046425 101.461328
2 1 1 0 0.042920 17.844298 17.844298 -35.645677
2 1 0 1 0.180787 -5.918560 -5.918560 12.017906
2 0 2 0 -14.245844 -28.861192 -28.861192 43.476540
2 0 1 1 -0.123681 2.982717 2.982717 -6.089114
2 0 0 2 -16.354515 -11.756006 -11.756006 7.157497
Task times cpu: 17.4s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17376563 0.38131100 -0.14510446
2 C 6.0000 0.31663938 0.35135000 0.00409754
3 C 6.0000 1.05048538 -0.74479300 0.15569854
4 H 1.0000 -1.52546463 1.38301100 -0.40235246
5 H 1.0000 -1.66360363 0.10941000 0.79350054
6 H 1.0000 -1.51257263 -0.30951700 -0.91675946
7 H 1.0000 0.81611638 1.31552800 -0.00671946
8 H 1.0000 0.60070238 -1.73017700 0.17499954
9 H 1.0000 2.12466738 -0.69546300 0.26918154
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8555248363
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62066
18 Bend 4 1 6 108.32884
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -171.58219
24 Torsion 3 2 1 5 69.99782
25 Torsion 3 2 1 6 -50.51677
26 Torsion 4 1 2 7 8.97584
27 Torsion 5 1 2 7 -109.44414
28 Torsion 6 1 2 7 130.04126
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17376563 0.38131100 -0.14510446
C 0.31663938 0.35135000 0.00409754
C 1.05048538 -0.74479300 0.15569854
H -1.52546463 1.38301100 -0.40235246
H -1.66360363 0.10941000 0.79350054
H -1.51257263 -0.30951700 -0.91675946
H 0.81611638 1.31552800 -0.00671946
H 0.60070238 -1.73017700 0.17499954
H 2.12466738 -0.69546300 0.26918154
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 175.2
Time prior to 1st pass: 175.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9484651941 -1.89D+02 4.20D-04 8.12D-03 179.4
d= 0,ls=0.0,diis 2 -117.9500039118 -1.54D-03 5.91D-05 5.56D-05 183.6
d= 0,ls=0.0,diis 3 -117.9500200999 -1.62D-05 1.23D-05 2.92D-06 187.7
d= 0,ls=0.0,diis 4 -117.9500199859 1.14D-07 6.59D-06 4.01D-06 191.9
Total DFT energy = -117.950019985856
One electron energy = -297.132859099275
Coulomb energy = 126.837290662124
Exchange-Corr. energy = -18.509976385037
Nuclear repulsion energy = 70.855524836331
Numeric. integr. density = 24.000006296060
Total iterative time = 16.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017830D+01
MO Center= 3.2D-01, 3.5D-01, 4.2D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564827 2 C s 31 0.452878 2 C s
39 0.069417 2 C s 43 -0.048191 2 C s
35 0.029965 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016850D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565124 1 C s 2 0.452964 1 C s
10 0.059402 1 C s 6 0.035059 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016244D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564847 3 C s 60 0.452937 3 C s
68 0.058531 3 C s 64 0.036519 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907095D-01
MO Center= 7.9D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343681 2 C s 64 0.256567 3 C s
6 0.254227 1 C s 39 0.137468 2 C s
31 -0.128639 2 C s 60 -0.096664 3 C s
68 0.097039 3 C s 2 -0.093505 1 C s
30 -0.086628 2 C s 10 0.083376 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894570D-01
MO Center= -2.6D-01, 5.8D-03, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340814 1 C s 64 -0.308012 3 C s
10 0.149950 1 C s 2 -0.126025 1 C s
68 -0.114957 3 C s 36 -0.111756 2 C px
60 0.110605 3 C s 89 0.087514 4 H s
1 -0.084085 1 C s 32 -0.080059 2 C px
Vector 6 Occ=2.000000D+00 E=-5.570546D-01
MO Center= 3.8D-01, -7.5D-02, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301556 2 C s 64 -0.233292 3 C s
119 0.138079 7 H s 39 0.134050 2 C s
6 -0.129961 1 C s 129 -0.116417 8 H s
66 0.115480 3 C py 118 0.114343 7 H s
68 -0.109077 3 C s 31 -0.101833 2 C s
Vector 7 Occ=2.000000D+00 E=-4.706189D-01
MO Center= 4.7D-01, 2.1D-03, 3.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204956 3 C px 139 0.173137 9 H s
37 0.162158 2 C py 61 0.151082 3 C px
138 0.124828 9 H s 8 0.123661 1 C py
89 0.122016 4 H s 119 0.121601 7 H s
33 0.119556 2 C py 69 0.095917 3 C px
Vector 8 Occ=2.000000D+00 E=-4.277777D-01
MO Center= 1.6D-02, -3.4D-01, -4.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223858 3 C py 129 -0.183176 8 H s
36 0.171859 2 C px 62 0.164450 3 C py
7 -0.155150 1 C px 128 -0.125730 8 H s
32 0.120694 2 C px 37 -0.119937 2 C py
8 -0.116832 1 C py 70 0.113679 3 C py
Vector 9 Occ=2.000000D+00 E=-4.186041D-01
MO Center= -1.2D+00, 1.9D-01, -3.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274783 1 C pz 99 0.211795 5 H s
5 0.196291 1 C pz 109 -0.175182 6 H s
13 0.167294 1 C pz 98 0.149427 5 H s
108 -0.122426 6 H s 38 0.107836 2 C pz
100 0.089809 5 H s 110 -0.076103 6 H s
Vector 10 Occ=2.000000D+00 E=-3.762209D-01
MO Center= -4.9D-01, 3.6D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.219266 1 C py 89 0.215385 4 H s
65 -0.159264 3 C px 4 0.156555 1 C py
88 0.155269 4 H s 12 0.147938 1 C py
139 -0.123948 9 H s 37 -0.120875 2 C py
61 -0.116892 3 C px 90 0.115428 4 H s
Vector 11 Occ=2.000000D+00 E=-3.476391D-01
MO Center= 2.9D-01, 9.3D-03, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.185484 7 H s 7 0.171394 1 C px
36 -0.161974 2 C px 129 -0.142466 8 H s
37 -0.135350 2 C py 118 -0.133826 7 H s
139 0.131469 9 H s 3 0.118294 1 C px
66 0.114502 3 C py 32 -0.111499 2 C px
Vector 12 Occ=2.000000D+00 E=-2.614250D-01
MO Center= 5.2D-01, -2.2D-01, 8.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275203 3 C pz 38 0.253170 2 C pz
71 0.235815 3 C pz 42 0.215187 2 C pz
63 0.183061 3 C pz 34 0.167667 2 C pz
99 -0.097429 5 H s 9 -0.085174 1 C pz
100 -0.082770 5 H s 109 0.073571 6 H s
Vector 13 Occ=0.000000D+00 E=-6.665729D-03
MO Center= 3.9D-01, -3.4D-01, 1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.832555 5 H s 14 -0.746434 1 C s
46 -0.667172 2 C pz 75 0.656962 3 C pz
111 -0.605909 6 H s 42 -0.385013 2 C pz
71 0.344988 3 C pz 100 0.301679 5 H s
38 -0.258512 2 C pz 17 -0.223133 1 C pz
Vector 14 Occ=0.000000D+00 E=-4.486112D-03
MO Center= -5.9D-01, 4.4D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.777528 1 C s 43 -3.808586 2 C s
72 2.695417 3 C s 44 1.661850 2 C px
121 -1.428087 7 H s 45 1.121451 2 C py
131 -1.108035 8 H s 91 -1.080072 4 H s
111 -1.017929 6 H s 101 -0.888766 5 H s
Vector 15 Occ=0.000000D+00 E= 1.516054D-02
MO Center= 4.9D-01, 4.8D-01, 6.1D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.408169 1 C s 121 2.658210 7 H s
72 -2.412789 3 C s 141 1.580309 9 H s
45 -1.434054 2 C py 43 -1.419445 2 C s
111 -1.285374 6 H s 101 -1.138872 5 H s
131 -0.596447 8 H s 91 -0.593346 4 H s
Vector 16 Occ=0.000000D+00 E= 1.715424D-02
MO Center= 4.6D-01, -6.1D-01, 2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.231275 8 H s 72 -1.998659 3 C s
91 -1.852501 4 H s 141 1.577847 9 H s
43 1.320326 2 C s 121 -1.197780 7 H s
74 0.592989 3 C py 16 0.533086 1 C py
15 -0.500507 1 C px 45 0.471881 2 C py
Vector 17 Occ=0.000000D+00 E= 3.939766D-02
MO Center= -1.5D+00, -2.8D-02, 5.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.830528 5 H s 43 3.502094 2 C s
72 -3.071370 3 C s 111 2.444968 6 H s
91 1.429873 4 H s 17 1.390084 1 C pz
73 1.069218 3 C px 45 -0.998380 2 C py
14 -0.822975 1 C s 131 0.739205 8 H s
Vector 18 Occ=0.000000D+00 E= 4.562084D-02
MO Center= 8.8D-01, -3.9D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.076311 9 H s 43 5.750592 2 C s
131 -5.111638 8 H s 121 -4.829682 7 H s
73 -3.582587 3 C px 44 3.469035 2 C px
72 -3.162879 3 C s 74 -3.157780 3 C py
45 1.739195 2 C py 91 1.218992 4 H s
Vector 19 Occ=0.000000D+00 E= 5.096003D-02
MO Center= -8.0D-01, 6.4D-02, -6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.780014 2 C s 72 -5.712153 3 C s
91 4.569279 4 H s 111 -3.426659 6 H s
131 3.237513 8 H s 14 -2.798829 1 C s
73 2.376532 3 C px 16 -1.924572 1 C py
141 -1.490455 9 H s 101 -1.421464 5 H s
Vector 20 Occ=0.000000D+00 E= 7.918812D-02
MO Center= -8.1D-01, -2.1D-01, -3.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.643916 3 C s 43 -6.371888 2 C s
45 3.667917 2 C py 74 2.525090 3 C py
16 -2.398314 1 C py 44 -2.299051 2 C px
14 -2.264732 1 C s 15 -2.271552 1 C px
101 -1.704594 5 H s 131 1.471105 8 H s
Vector 21 Occ=0.000000D+00 E= 8.767669D-02
MO Center= 5.1D-01, -2.3D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.663648 2 C s 72 -2.996423 3 C s
111 2.204616 6 H s 101 -1.627556 5 H s
14 -1.395411 1 C s 45 -1.345981 2 C py
75 0.968286 3 C pz 16 0.949547 1 C py
46 0.843922 2 C pz 121 0.711615 7 H s
Vector 22 Occ=0.000000D+00 E= 9.139116D-02
MO Center= 3.3D-02, 5.4D-02, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.867426 2 C s 14 -17.603687 1 C s
72 -17.612920 3 C s 45 -8.191775 2 C py
121 7.306862 7 H s 73 6.325014 3 C px
44 -5.717550 2 C px 15 -5.531174 1 C px
141 -3.961884 9 H s 131 3.168451 8 H s
Vector 23 Occ=0.000000D+00 E= 1.101040D-01
MO Center= -4.5D-01, 7.3D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.573429 2 C s 72 -4.860590 3 C s
14 -4.166027 1 C s 111 -3.613999 6 H s
17 -3.225404 1 C pz 101 3.177098 5 H s
45 -2.662423 2 C py 131 1.819975 8 H s
141 -1.316615 9 H s 91 1.147561 4 H s
Vector 24 Occ=0.000000D+00 E= 1.144358D-01
MO Center= 3.2D-02, 3.7D-01, -1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.011485 3 C s 14 -4.687762 1 C s
44 -4.430015 2 C px 45 3.907373 2 C py
16 -2.712372 1 C py 111 -2.246708 6 H s
101 1.770224 5 H s 17 -1.539721 1 C pz
131 -1.428453 8 H s 68 1.285086 3 C s
Vector 25 Occ=0.000000D+00 E= 1.235936D-01
MO Center= -9.1D-01, 4.3D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.214868 1 C s 91 -3.645795 4 H s
111 -2.726724 6 H s 141 -2.696933 9 H s
44 2.472176 2 C px 101 -2.440521 5 H s
72 1.976034 3 C s 39 -1.333374 2 C s
68 -1.327543 3 C s 15 -1.278591 1 C px
Vector 26 Occ=0.000000D+00 E= 1.365208D-01
MO Center= 4.2D-01, 6.5D-01, -7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.661106 1 C s 72 -9.140958 3 C s
121 6.153876 7 H s 45 -5.274843 2 C py
43 -3.369296 2 C s 111 -2.655288 6 H s
141 2.084425 9 H s 74 -2.073194 3 C py
44 1.844261 2 C px 101 -1.715175 5 H s
Vector 27 Occ=0.000000D+00 E= 1.394392D-01
MO Center= 3.8D-01, -1.3D-02, 1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.904316 1 C s 44 4.975590 2 C px
72 -4.694911 3 C s 46 4.494056 2 C pz
17 -3.868309 1 C pz 74 -3.768765 3 C py
101 3.642291 5 H s 15 3.623503 1 C px
111 -2.919153 6 H s 131 -2.856295 8 H s
Vector 28 Occ=0.000000D+00 E= 1.399948D-01
MO Center= 3.3D-01, -3.4D-01, -1.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.964535 1 C s 72 -12.286904 3 C s
44 6.356747 2 C px 43 -4.259818 2 C s
141 4.198658 9 H s 91 -4.137549 4 H s
16 2.858892 1 C py 15 2.655423 1 C px
73 -2.554197 3 C px 121 -2.549040 7 H s
Vector 29 Occ=0.000000D+00 E= 1.437635D-01
MO Center= 5.2D-01, -6.8D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.341765 1 C s 72 -24.039151 3 C s
44 18.579851 2 C px 74 -10.750006 3 C py
15 8.738287 1 C px 131 -7.147985 8 H s
45 -5.907889 2 C py 111 4.176950 6 H s
17 2.506330 1 C pz 16 2.237113 1 C py
Vector 30 Occ=0.000000D+00 E= 1.589345D-01
MO Center= 1.0D+00, -6.0D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.886061 3 C px 141 -10.225760 9 H s
131 9.165250 8 H s 14 7.996893 1 C s
72 -7.623798 3 C s 45 -7.173302 2 C py
121 6.604013 7 H s 74 4.789874 3 C py
43 -4.195481 2 C s 44 -3.839157 2 C px
Vector 31 Occ=0.000000D+00 E= 1.701873D-01
MO Center= -2.1D-01, 3.2D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.917309 2 C s 72 -29.640883 3 C s
91 6.510034 4 H s 44 6.422812 2 C px
74 -6.035845 3 C py 121 -5.358101 7 H s
101 -3.946627 5 H s 73 3.770069 3 C px
16 -3.662901 1 C py 45 -2.923505 2 C py
Vector 32 Occ=0.000000D+00 E= 1.873786D-01
MO Center= -1.2D+00, -1.1D-01, -2.9D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.003932 3 C s 43 -14.419389 2 C s
45 7.068315 2 C py 74 4.399715 3 C py
111 -4.043173 6 H s 121 -3.136932 7 H s
101 2.998183 5 H s 44 -2.898605 2 C px
110 2.262126 6 H s 73 -2.062618 3 C px
Vector 33 Occ=0.000000D+00 E= 1.995841D-01
MO Center= -1.6D-01, -1.4D-01, -9.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.154338 3 C s 43 -27.866461 2 C s
45 11.611772 2 C py 74 8.303733 3 C py
44 -7.509628 2 C px 73 -4.631932 3 C px
14 -3.579702 1 C s 68 -2.848371 3 C s
91 -2.769456 4 H s 121 -2.766964 7 H s
Vector 34 Occ=0.000000D+00 E= 2.142934D-01
MO Center= 7.1D-01, -2.1D-01, 5.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.523754 2 C s 14 -33.322880 1 C s
72 -30.352526 3 C s 44 -10.604347 2 C px
45 -9.949121 2 C py 15 -9.374440 1 C px
121 5.090137 7 H s 73 4.392222 3 C px
140 3.514850 9 H s 39 -3.448102 2 C s
Vector 35 Occ=0.000000D+00 E= 2.228996D-01
MO Center= -2.8D-01, 4.1D-01, 5.6D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.157270 2 C s 72 -22.156342 3 C s
73 8.033725 3 C px 45 -4.819268 2 C py
141 -3.835599 9 H s 74 -2.779242 3 C py
120 -2.724392 7 H s 90 2.539392 4 H s
100 -2.325255 5 H s 16 -2.233857 1 C py
Vector 36 Occ=0.000000D+00 E= 2.570525D-01
MO Center= -5.0D-01, 1.6D-01, -9.6D-04, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.389185 1 C s 44 16.032894 2 C px
43 -15.372874 2 C s 15 8.058854 1 C px
72 -6.348760 3 C s 74 -6.347330 3 C py
121 -6.268359 7 H s 73 -6.042337 3 C px
131 -5.899039 8 H s 141 4.946880 9 H s
Vector 37 Occ=0.000000D+00 E= 2.999579D-01
MO Center= -9.4D-01, 3.7D-01, -1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.017385 1 C s 43 -16.682462 2 C s
10 7.685603 1 C s 73 6.535363 3 C px
45 -6.200099 2 C py 121 6.176540 7 H s
39 -5.934184 2 C s 141 -5.322557 9 H s
100 -5.151782 5 H s 110 -4.895693 6 H s
Vector 38 Occ=0.000000D+00 E= 3.465234D-01
MO Center= 2.7D-01, -1.3D-01, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.237554 1 C s 44 14.853398 2 C px
43 -12.830157 2 C s 73 -11.355938 3 C px
131 -7.880106 8 H s 74 -7.639816 3 C py
45 7.282144 2 C py 141 6.617088 9 H s
121 -6.199026 7 H s 10 6.049423 1 C s
Vector 39 Occ=0.000000D+00 E= 3.575426D-01
MO Center= 4.0D-01, -5.9D-01, 5.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.326129 3 C s 43 -10.197747 2 C s
68 -9.166037 3 C s 39 7.846082 2 C s
44 -5.257722 2 C px 74 4.591077 3 C py
41 -4.375794 2 C py 45 4.280247 2 C py
70 -4.059018 3 C py 73 -3.490464 3 C px
Vector 40 Occ=0.000000D+00 E= 4.174516D-01
MO Center= 2.8D-01, 4.1D-01, -1.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.193139 3 C s 43 10.332183 2 C s
45 -7.086653 2 C py 68 -6.149475 3 C s
73 5.308264 3 C px 121 3.756748 7 H s
141 -3.674463 9 H s 10 2.931147 1 C s
64 2.698846 3 C s 131 2.477757 8 H s
Vector 41 Occ=0.000000D+00 E= 4.311153D-01
MO Center= -2.0D-01, -9.0D-02, -1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.206949 2 C s 14 -9.329315 1 C s
39 -6.003990 2 C s 72 -3.948997 3 C s
73 -2.921353 3 C px 35 2.787655 2 C s
141 2.770698 9 H s 10 -2.541452 1 C s
15 -2.297855 1 C px 68 -2.126961 3 C s
Vector 42 Occ=0.000000D+00 E= 4.385730D-01
MO Center= -7.4D-02, 1.8D-01, 1.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.764836 3 C s 43 -12.060618 2 C s
10 5.871045 1 C s 45 5.800552 2 C py
74 3.701409 3 C py 121 -3.476139 7 H s
14 3.222763 1 C s 39 -2.914907 2 C s
120 -2.763613 7 H s 90 -2.664300 4 H s
Vector 43 Occ=0.000000D+00 E= 4.501238D-01
MO Center= -9.1D-01, 3.1D-01, -1.7D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.995890 2 C s 72 -13.127060 3 C s
45 -5.433053 2 C py 14 -3.609126 1 C s
68 -3.290480 3 C s 17 3.231787 1 C pz
74 -2.875957 3 C py 100 -2.410581 5 H s
101 -2.159565 5 H s 10 -2.117621 1 C s
Vector 44 Occ=0.000000D+00 E= 4.721581D-01
MO Center= -5.8D-01, 2.0D-01, -2.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.615712 2 C s 72 -6.776816 3 C s
45 -1.994544 2 C py 73 1.971978 3 C px
111 -1.917535 6 H s 10 -1.604233 1 C s
16 -1.592617 1 C py 14 -1.573947 1 C s
17 -1.242267 1 C pz 91 1.190369 4 H s
Vector 45 Occ=0.000000D+00 E= 4.972323D-01
MO Center= 5.0D-01, -6.3D-01, 8.1D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.909710 3 C s 43 -12.128776 2 C s
45 5.592677 2 C py 14 4.628649 1 C s
10 4.077344 1 C s 68 -3.279533 3 C s
140 -2.924215 9 H s 16 -2.820424 1 C py
131 -2.324725 8 H s 121 -2.179981 7 H s
Vector 46 Occ=0.000000D+00 E= 5.324686D-01
MO Center= 3.6D-01, -7.6D-02, 8.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.295095 2 C s 10 -8.222499 1 C s
14 -7.847661 1 C s 72 -5.328283 3 C s
120 -2.635342 7 H s 6 2.432376 1 C s
121 -2.276412 7 H s 130 2.279262 8 H s
100 2.017112 5 H s 39 1.704783 2 C s
Vector 47 Occ=0.000000D+00 E= 5.341654D-01
MO Center= 5.4D-01, -2.2D-02, 4.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.394257 2 C s 14 -7.468990 1 C s
10 -6.685808 1 C s 72 -5.880852 3 C s
39 2.734233 2 C s 120 -2.575297 7 H s
130 2.101760 8 H s 6 2.062898 1 C s
90 1.596091 4 H s 110 1.528040 6 H s
Vector 48 Occ=0.000000D+00 E= 5.459509D-01
MO Center= 7.4D-01, -7.9D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.749119 3 C s 68 11.630214 3 C s
43 6.328492 2 C s 39 -4.647919 2 C s
14 4.517652 1 C s 64 -4.183148 3 C s
10 3.492825 1 C s 44 2.584453 2 C px
140 -2.591083 9 H s 85 -2.342986 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.543488D-01
MO Center= -1.3D+00, 2.1D-01, 1.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.864296 1 C s 6 -4.739442 1 C s
100 -3.300366 5 H s 14 2.985752 1 C s
24 -2.862440 1 C dxx 68 -2.800579 3 C s
43 -2.591232 2 C s 27 -2.489978 1 C dyy
110 -2.381142 6 H s 29 -2.276456 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.588030D-01
MO Center= 6.9D-01, 4.2D-01, 1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.805538 2 C s 39 -10.499323 2 C s
72 -9.070331 3 C s 14 -4.660895 1 C s
68 3.235894 3 C s 120 2.824493 7 H s
131 2.800255 8 H s 73 2.703948 3 C px
35 2.667295 2 C s 10 -2.127796 1 C s
Vector 51 Occ=0.000000D+00 E= 5.705766D-01
MO Center= -7.8D-01, 4.2D-01, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.367956 1 C s 68 7.591898 3 C s
44 5.090120 2 C px 72 -4.299077 3 C s
39 -3.707090 2 C s 12 3.513458 1 C py
90 -3.327523 4 H s 91 3.031213 4 H s
43 -2.569069 2 C s 111 -2.297292 6 H s
Vector 52 Occ=0.000000D+00 E= 5.739873D-01
MO Center= -1.0D+00, 4.6D-02, -3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.645616 2 C s 14 6.074756 1 C s
10 5.371646 1 C s 13 -3.500019 1 C pz
44 2.882514 2 C px 110 -2.853181 6 H s
101 -2.767282 5 H s 111 2.437013 6 H s
72 2.379091 3 C s 90 -1.916512 4 H s
Vector 53 Occ=0.000000D+00 E= 6.001586D-01
MO Center= 4.7D-01, -1.9D-01, 3.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.285330 2 C s 39 -5.369897 2 C s
72 -4.229265 3 C s 14 -3.963430 1 C s
10 3.303261 1 C s 44 -2.368205 2 C px
42 -1.693873 2 C pz 71 1.657038 3 C pz
40 1.577553 2 C px 15 -1.560500 1 C px
Vector 54 Occ=0.000000D+00 E= 6.042606D-01
MO Center= -6.4D-02, 1.5D-01, -3.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.562767 2 C s 39 -14.870346 2 C s
10 11.293384 1 C s 72 -9.808849 3 C s
14 -5.525516 1 C s 44 -5.330241 2 C px
45 -4.332083 2 C py 15 -3.810564 1 C px
35 3.701011 2 C s 11 3.605817 1 C px
Vector 55 Occ=0.000000D+00 E= 6.351875D-01
MO Center= 4.1D-01, -3.5D-01, 2.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.564381 1 C s 39 -5.406255 2 C s
43 3.673987 2 C s 72 -3.143032 3 C s
100 -2.074775 5 H s 6 -1.700887 1 C s
13 1.647954 1 C pz 40 1.556328 2 C px
35 1.501809 2 C s 68 1.306940 3 C s
Vector 56 Occ=0.000000D+00 E= 6.847311D-01
MO Center= -1.8D-01, 2.3D-01, -1.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.448090 1 C s 43 -10.105464 2 C s
10 -7.086919 1 C s 73 4.674018 3 C px
39 4.532085 2 C s 40 -4.112054 2 C px
120 3.516586 7 H s 11 -3.386082 1 C px
45 -3.350928 2 C py 140 -3.227708 9 H s
Vector 57 Occ=0.000000D+00 E= 6.871957D-01
MO Center= 6.2D-01, -1.7D-01, 7.5D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.033864 1 C s 43 -16.412314 2 C s
44 11.457454 2 C px 73 -8.275454 3 C px
45 6.529995 2 C py 39 6.004529 2 C s
72 5.775146 3 C s 130 -5.338641 8 H s
120 -5.176034 7 H s 121 -4.867365 7 H s
Vector 58 Occ=0.000000D+00 E= 6.994045D-01
MO Center= -4.2D-03, 3.5D-03, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.317961 1 C s 43 -8.840094 2 C s
44 4.371776 2 C px 10 -3.491281 1 C s
15 3.136069 1 C px 40 -2.415273 2 C px
39 2.315728 2 C s 110 -2.186668 6 H s
11 -2.144834 1 C px 72 -2.100636 3 C s
Vector 59 Occ=0.000000D+00 E= 7.189549D-01
MO Center= 7.7D-01, -2.4D-01, 5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.070490 3 C s 43 -18.228944 2 C s
68 -14.690786 3 C s 39 13.124766 2 C s
44 -6.138176 2 C px 74 6.134079 3 C py
70 -6.045474 3 C py 41 -5.781783 2 C py
45 5.450910 2 C py 40 5.164551 2 C px
Vector 60 Occ=0.000000D+00 E= 7.747789D-01
MO Center= 2.2D-01, -1.3D-01, -1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.670539 2 C px 69 -3.116656 3 C px
43 -2.442128 2 C s 70 -2.405838 3 C py
44 -2.186469 2 C px 139 2.087342 9 H s
141 -2.075175 9 H s 73 2.019590 3 C px
131 1.953880 8 H s 74 1.736897 3 C py
Vector 61 Occ=0.000000D+00 E= 8.452545D-01
MO Center= -9.4D-01, 4.9D-01, -1.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.666153 3 C s 14 3.202072 1 C s
41 2.998371 2 C py 72 -2.317500 3 C s
10 -2.303221 1 C s 45 -1.687353 2 C py
119 -1.256461 7 H s 121 1.226455 7 H s
43 -1.198099 2 C s 12 -1.161209 1 C py
Vector 62 Occ=0.000000D+00 E= 8.817354D-01
MO Center= -5.3D-01, 3.1D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.052396 1 C s 72 3.443163 3 C s
41 -3.009573 2 C py 68 -2.938213 3 C s
14 -2.747702 1 C s 39 -1.835130 2 C s
6 -1.627912 1 C s 45 1.610009 2 C py
119 1.374043 7 H s 27 -1.259459 1 C dyy
Vector 63 Occ=0.000000D+00 E= 9.092045D-01
MO Center= 1.1D+00, -1.1D+00, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.768689 3 C px 73 -2.229762 3 C px
70 2.038850 3 C py 141 1.790228 9 H s
139 -1.623674 9 H s 131 -1.539717 8 H s
129 1.501773 8 H s 40 -1.371389 2 C px
44 1.254880 2 C px 14 -1.084263 1 C s
Vector 64 Occ=0.000000D+00 E= 9.271135D-01
MO Center= -3.7D-01, 3.6D-01, 1.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.214873 2 C s 68 -2.927137 3 C s
41 -2.658580 2 C py 43 -1.902711 2 C s
14 1.809595 1 C s 69 1.559461 3 C px
42 1.453759 2 C pz 72 1.106881 3 C s
119 0.837857 7 H s 35 -0.703641 2 C s
Vector 65 Occ=0.000000D+00 E= 9.288188D-01
MO Center= -2.3D-01, 1.9D-02, -5.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.522193 2 C s 10 -7.888045 1 C s
14 5.156448 1 C s 41 -4.744685 2 C py
68 -4.218037 3 C s 40 -3.904267 2 C px
69 3.464560 3 C px 11 -3.175291 1 C px
35 -3.071980 2 C s 43 -3.076475 2 C s
Vector 66 Occ=0.000000D+00 E= 9.875209D-01
MO Center= 5.9D-01, -2.7D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.526595 1 C s 28 1.290107 1 C dyz
147 -1.128674 9 H pz 43 -1.103888 2 C s
71 1.089027 3 C pz 68 1.080370 3 C s
10 -1.039222 1 C s 40 -0.985807 2 C px
109 -0.782908 6 H s 99 0.742294 5 H s
Vector 67 Occ=0.000000D+00 E= 1.014807D+00
MO Center= 5.2D-01, -3.8D-01, 1.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.998700 2 C px 72 1.889908 3 C s
68 -1.813145 3 C s 41 -1.714538 2 C py
10 1.641067 1 C s 12 1.166351 1 C py
71 1.115461 3 C pz 89 -1.075790 4 H s
137 -1.074255 8 H pz 43 -0.928742 2 C s
Vector 68 Occ=0.000000D+00 E= 1.027823D+00
MO Center= 1.8D-01, 1.1D-02, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.186814 3 C s 10 5.571851 1 C s
40 4.689406 2 C px 43 -4.005975 2 C s
68 -2.566555 3 C s 41 -2.052681 2 C py
45 2.052067 2 C py 89 -1.681642 4 H s
11 1.558288 1 C px 12 1.518662 1 C py
Vector 69 Occ=0.000000D+00 E= 1.083339D+00
MO Center= -3.5D-01, 3.9D-02, -6.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.164542 2 C s 68 -7.162645 3 C s
14 -5.867195 1 C s 72 -5.186271 3 C s
70 -2.638502 3 C py 45 -2.583731 2 C py
35 2.260366 2 C s 69 1.894946 3 C px
44 -1.797985 2 C px 40 1.729006 2 C px
Vector 70 Occ=0.000000D+00 E= 1.125508D+00
MO Center= -3.7D-02, 3.4D-02, -5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.341473 1 C pz 39 1.901364 2 C s
86 1.814395 3 C dyz 42 -1.717821 2 C pz
10 -1.199657 1 C s 41 -1.127947 2 C py
64 -1.008332 3 C s 84 -0.995344 3 C dxz
110 0.998014 6 H s 87 -0.975171 3 C dzz
Vector 71 Occ=0.000000D+00 E= 1.144322D+00
MO Center= -1.4D-02, 1.1D-01, -1.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.375209 3 C s 43 -4.793533 2 C s
45 3.082695 2 C py 64 -3.041189 3 C s
40 2.746305 2 C px 10 2.574941 1 C s
82 -2.247071 3 C dxx 68 2.100131 3 C s
41 -1.910971 2 C py 87 -1.890007 3 C dzz
Vector 72 Occ=0.000000D+00 E= 1.164951D+00
MO Center= -4.1D-01, 7.3D-02, -8.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.014180 1 C pz 99 -2.125982 5 H s
68 1.834249 3 C s 40 1.762647 2 C px
64 -1.747613 3 C s 17 -1.673589 1 C pz
109 1.675743 6 H s 10 1.579855 1 C s
28 -1.340235 1 C dyz 101 1.283521 5 H s
Vector 73 Occ=0.000000D+00 E= 1.173116D+00
MO Center= -8.0D-01, 6.0D-02, 1.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.487158 1 C s 43 -4.418508 2 C s
12 -3.848338 1 C py 68 3.687989 3 C s
41 3.630019 2 C py 10 2.685250 1 C s
39 -2.498872 2 C s 44 2.183375 2 C px
69 -1.938843 3 C px 70 1.752902 3 C py
Vector 74 Occ=0.000000D+00 E= 1.213736D+00
MO Center= -6.2D-01, 8.6D-02, -5.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.001273 3 C s 10 7.568709 1 C s
72 5.137231 3 C s 43 -4.440192 2 C s
11 4.293343 1 C px 64 3.866522 3 C s
35 -2.896499 2 C s 85 2.630907 3 C dyy
56 -2.611828 2 C dyy 82 2.552612 3 C dxx
Vector 75 Occ=0.000000D+00 E= 1.241966D+00
MO Center= 1.7D-02, 1.2D-02, -1.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.769206 3 C s 10 4.388947 1 C s
43 3.501468 2 C s 14 -3.093635 1 C s
35 2.797283 2 C s 70 -2.733825 3 C py
41 -2.073170 2 C py 53 2.025159 2 C dxx
6 -2.014677 1 C s 40 1.977854 2 C px
Vector 76 Occ=0.000000D+00 E= 1.287061D+00
MO Center= -4.4D-02, 4.5D-02, -2.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.568847 3 C s 26 1.815039 1 C dxz
72 -1.736733 3 C s 84 1.734805 3 C dxz
57 -1.302165 2 C dyz 28 -1.083184 1 C dyz
35 -1.046094 2 C s 41 1.014141 2 C py
53 -0.989109 2 C dxx 74 -0.925888 3 C py
Vector 77 Occ=0.000000D+00 E= 1.302131D+00
MO Center= 2.2D-01, -2.0D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.746097 1 C s 68 -9.603241 3 C s
72 8.315721 3 C s 43 -7.040775 2 C s
40 6.389039 2 C px 70 -4.740065 3 C py
39 4.204127 2 C s 41 -3.267896 2 C py
11 3.148293 1 C px 29 -2.330513 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.336511D+00
MO Center= -1.0D-01, 3.5D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.751775 1 C s 39 -6.866535 2 C s
40 3.993010 2 C px 43 3.887964 2 C s
72 -2.701917 3 C s 14 -2.642985 1 C s
27 -2.609567 1 C dyy 6 -2.246771 1 C s
11 1.845323 1 C px 35 1.745907 2 C s
Vector 79 Occ=0.000000D+00 E= 1.356229D+00
MO Center= -3.5D-01, 1.9D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.227689 3 C s 10 -3.916353 1 C s
72 -3.294734 3 C s 64 -2.356128 3 C s
40 -2.214824 2 C px 43 1.984179 2 C s
39 1.851632 2 C s 82 -1.848702 3 C dxx
87 -1.777025 3 C dzz 13 -1.631210 1 C pz
Vector 80 Occ=0.000000D+00 E= 1.374958D+00
MO Center= -3.1D-01, 1.7D-01, 4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.098332 2 C s 72 -11.260005 3 C s
39 -9.664432 2 C s 68 9.292590 3 C s
64 -2.848730 3 C s 45 -2.719173 2 C py
41 2.453922 2 C py 70 2.202909 3 C py
10 2.183502 1 C s 35 2.067688 2 C s
Vector 81 Occ=0.000000D+00 E= 1.391150D+00
MO Center= -5.9D-01, 3.2D-01, -1.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.204516 2 C s 43 -6.256463 2 C s
68 -4.107633 3 C s 6 -3.726563 1 C s
24 -3.709219 1 C dxx 40 -2.855209 2 C px
35 -2.832954 2 C s 27 -2.658764 1 C dyy
72 2.619031 3 C s 56 -2.488533 2 C dyy
Vector 82 Occ=0.000000D+00 E= 1.431882D+00
MO Center= 9.1D-02, 2.3D-01, 2.2D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.863158 2 C s 43 -7.178800 2 C s
72 5.109158 3 C s 12 2.964651 1 C py
89 -2.924536 4 H s 129 2.377770 8 H s
83 -1.943825 3 C dxy 69 1.788732 3 C px
25 -1.714007 1 C dxy 58 -1.706320 2 C dzz
Vector 83 Occ=0.000000D+00 E= 1.444650D+00
MO Center= -7.8D-01, 4.2D-01, -2.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.830935 1 C dyz 99 3.405026 5 H s
10 3.211160 1 C s 39 -2.690074 2 C s
109 -2.570537 6 H s 13 -2.429871 1 C pz
57 -2.223348 2 C dyz 29 -2.034715 1 C dzz
68 1.996844 3 C s 6 -1.673944 1 C s
Vector 84 Occ=0.000000D+00 E= 1.457075D+00
MO Center= 5.1D-01, -5.9D-02, 5.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.228948 2 C s 44 -4.218498 2 C px
41 -4.182644 2 C py 43 -4.173134 2 C s
72 3.794755 3 C s 10 -3.461523 1 C s
69 3.402145 3 C px 74 3.222822 3 C py
140 -2.913812 9 H s 68 -2.830111 3 C s
Vector 85 Occ=0.000000D+00 E= 1.486652D+00
MO Center= 4.1D-01, -2.4D-01, 8.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.906938 3 C s 39 -9.635885 2 C s
10 9.217597 1 C s 72 -5.949418 3 C s
85 -4.422086 3 C dyy 64 -4.241705 3 C s
6 -4.192237 1 C s 35 3.932001 2 C s
43 3.841554 2 C s 29 -3.718683 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.511100D+00
MO Center= 3.8D-01, -8.1D-01, 9.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.717191 1 C s 68 7.466681 3 C s
43 -5.689286 2 C s 44 5.703036 2 C px
10 4.245094 1 C s 39 -4.141976 2 C s
130 -3.781531 8 H s 73 -2.732841 3 C px
121 -2.590420 7 H s 129 -2.485667 8 H s
Vector 87 Occ=0.000000D+00 E= 1.520961D+00
MO Center= -2.8D-01, -1.2D-02, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.135207 1 C dxz 99 2.790893 5 H s
55 2.466101 2 C dxz 100 1.673030 5 H s
107 -1.664915 5 H pz 13 -1.621658 1 C pz
72 1.518759 3 C s 86 -1.510575 3 C dyz
39 -1.430865 2 C s 129 -1.202176 8 H s
Vector 88 Occ=0.000000D+00 E= 1.530918D+00
MO Center= 3.0D-01, 7.0D-02, -2.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.559511 2 C s 14 10.711084 1 C s
39 9.079497 2 C s 10 6.783489 1 C s
44 5.136972 2 C px 73 -4.267095 3 C px
72 4.200325 3 C s 45 3.370814 2 C py
120 -3.145175 7 H s 70 -2.554328 3 C py
Vector 89 Occ=0.000000D+00 E= 1.552107D+00
MO Center= -6.3D-01, -5.3D-02, -7.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.378538 1 C s 14 6.062807 1 C s
39 -4.609514 2 C s 110 -3.021453 6 H s
43 -2.891693 2 C s 100 -2.855671 5 H s
73 2.565625 3 C px 120 2.470295 7 H s
45 -2.322422 2 C py 24 -2.051275 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.615008D+00
MO Center= -3.3D-01, 5.7D-03, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.502375 2 C s 6 5.773951 1 C s
14 5.591365 1 C s 43 -5.494561 2 C s
10 -5.399452 1 C s 68 -5.277577 3 C s
27 3.978190 1 C dyy 89 -3.807824 4 H s
29 3.498360 1 C dzz 139 3.270286 9 H s
Vector 91 Occ=0.000000D+00 E= 1.691466D+00
MO Center= -3.9D-01, 2.7D-01, -1.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.785509 1 C s 68 5.600595 3 C s
54 4.649945 2 C dxy 72 -4.635386 3 C s
6 4.228227 1 C s 10 -3.772678 1 C s
25 3.583968 1 C dxy 27 3.378129 1 C dyy
56 -2.578490 2 C dyy 24 2.538988 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.892485D+00
MO Center= 1.9D-01, -1.3D-01, 3.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.713891 7 H s 56 -7.789782 2 C dyy
82 7.084371 3 C dxx 139 -6.760182 9 H s
54 -6.568071 2 C dxy 39 5.335609 2 C s
35 -4.731745 2 C s 10 -4.567483 1 C s
68 -4.383545 3 C s 64 3.353841 3 C s
Vector 93 Occ=0.000000D+00 E= 1.968011D+00
MO Center= 4.8D-01, -3.3D-02, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.581141 2 C dxx 129 6.468072 8 H s
64 -6.238441 3 C s 85 -5.927609 3 C dyy
43 5.759318 2 C s 6 -5.298983 1 C s
82 -4.952883 3 C dxx 10 4.877871 1 C s
14 -4.760418 1 C s 35 4.495657 2 C s
Vector 94 Occ=0.000000D+00 E= 2.600470D+00
MO Center= -1.1D+00, 5.7D-03, -1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.847884 6 H s 99 -2.358345 5 H s
13 1.636392 1 C pz 39 1.361208 2 C s
68 -1.219689 3 C s 17 -1.187762 1 C pz
108 -1.113446 6 H s 111 -1.023790 6 H s
98 0.944093 5 H s 119 0.821135 7 H s
Vector 95 Occ=0.000000D+00 E= 2.665997D+00
MO Center= -1.1D+00, 7.2D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.121294 2 C s 72 -4.853644 3 C s
89 -3.958566 4 H s 14 -2.919229 1 C s
39 -2.148587 2 C s 12 2.041649 1 C py
45 -1.435271 2 C py 91 1.397002 4 H s
88 1.321848 4 H s 73 1.277942 3 C px
Vector 96 Occ=0.000000D+00 E= 2.724952D+00
MO Center= 2.5D-01, -2.4D-01, 8.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.786494 7 H s 129 -3.655315 8 H s
10 -3.277732 1 C s 14 3.156402 1 C s
39 2.354676 2 C s 72 -2.237463 3 C s
64 1.905872 3 C s 35 -1.892048 2 C s
56 -1.713564 2 C dyy 82 1.488575 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768019D+00
MO Center= 5.4D-01, -3.6D-02, 4.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200612 2 C pz 67 1.056446 3 C pz
34 -0.949315 2 C pz 26 -0.876780 1 C dxz
63 -0.849433 3 C pz 14 0.828719 1 C s
43 -0.801641 2 C s 89 0.709220 4 H s
55 -0.488471 2 C dxz 68 0.457961 3 C s
Vector 98 Occ=0.000000D+00 E= 2.833236D+00
MO Center= 1.4D+00, -3.3D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.130610 3 C s 139 5.000496 9 H s
43 -4.671157 2 C s 64 -2.512428 3 C s
45 2.299236 2 C py 85 -2.127813 3 C dyy
119 2.135419 7 H s 129 2.132730 8 H s
41 -1.911879 2 C py 145 -1.793887 9 H px
Vector 99 Occ=0.000000D+00 E= 2.886056D+00
MO Center= 5.6D-01, -3.0D-01, 5.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.301443 6 H s 67 -1.249262 3 C pz
38 1.210897 2 C pz 99 -0.882916 5 H s
63 0.876938 3 C pz 34 -0.832296 2 C pz
72 0.825634 3 C s 13 0.771743 1 C pz
43 -0.718662 2 C s 86 -0.653148 3 C dyz
Vector 100 Occ=0.000000D+00 E= 2.964373D+00
MO Center= 3.1D-01, -2.3D-01, 3.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.528192 1 C s 43 -3.912065 2 C s
39 3.738203 2 C s 129 3.643219 8 H s
69 3.223944 3 C px 41 -2.850350 2 C py
40 -2.658757 2 C px 89 2.135588 4 H s
10 -1.980582 1 C s 72 1.806105 3 C s
Vector 101 Occ=0.000000D+00 E= 3.049218D+00
MO Center= -6.6D-01, 8.1D-02, -2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -4.326157 5 H s 6 4.285662 1 C s
109 -4.115163 6 H s 14 -4.068639 1 C s
89 -3.610918 4 H s 119 3.208841 7 H s
35 -2.864587 2 C s 64 2.832140 3 C s
39 2.748779 2 C s 68 -2.726069 3 C s
Vector 102 Occ=0.000000D+00 E= 3.092481D+00
MO Center= 7.2D-02, -1.3D-01, -5.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.307180 6 H s 13 1.240481 1 C pz
78 0.980605 3 C dxz 51 0.923638 2 C dyz
129 0.814381 8 H s 6 -0.791725 1 C s
64 -0.786831 3 C s 12 0.702161 1 C py
139 0.695101 9 H s 28 -0.650426 1 C dyz
Vector 103 Occ=0.000000D+00 E= 3.143072D+00
MO Center= -3.6D-01, 7.6D-02, 1.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.727369 7 H s 10 -2.382444 1 C s
43 -2.284775 2 C s 72 2.283052 3 C s
39 2.230707 2 C s 35 -2.101461 2 C s
99 -2.027595 5 H s 85 1.930626 3 C dyy
64 1.650923 3 C s 109 -1.633978 6 H s
Vector 104 Occ=0.000000D+00 E= 3.166584D+00
MO Center= 6.6D-01, -3.8D-01, 1.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.496659 7 H s 35 1.468176 2 C s
53 1.368581 2 C dxx 99 1.321289 5 H s
85 -1.156695 3 C dyy 10 1.084836 1 C s
80 1.064631 3 C dyz 6 -1.041727 1 C s
64 -0.995890 3 C s 39 -0.976904 2 C s
Vector 105 Occ=0.000000D+00 E= 3.172053D+00
MO Center= 9.2D-02, -5.1D-02, 2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.477554 1 C s 53 1.806474 2 C dxx
99 -1.598629 5 H s 35 1.580122 2 C s
70 -1.460419 3 C py 119 -1.430945 7 H s
40 1.355057 2 C px 85 -1.353056 3 C dyy
89 1.069047 4 H s 13 0.947975 1 C pz
Vector 106 Occ=0.000000D+00 E= 3.192599D+00
MO Center= 3.9D-01, -3.7D-02, 4.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.206996 3 C s 64 -2.534893 3 C s
119 -2.305151 7 H s 139 1.964733 9 H s
82 -1.838350 3 C dxx 10 1.716472 1 C s
69 -1.452281 3 C px 89 -1.357183 4 H s
54 -1.336601 2 C dxy 87 -1.331263 3 C dzz
Vector 107 Occ=0.000000D+00 E= 3.217182D+00
MO Center= -7.0D-01, 1.0D-01, -9.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.769021 6 H s 26 -1.458997 1 C dxz
68 1.347863 3 C s 28 -1.237405 1 C dyz
20 1.026938 1 C dxz 57 0.774015 2 C dyz
22 0.620964 1 C dyz 80 0.613117 3 C dyz
25 -0.579517 1 C dxy 51 -0.540180 2 C dyz
Vector 108 Occ=0.000000D+00 E= 3.318523D+00
MO Center= 5.8D-02, 2.0D-01, -1.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.023271 2 C s 40 -1.777518 2 C px
10 -1.579972 1 C s 119 1.498348 7 H s
69 1.241027 3 C px 72 -1.108248 3 C s
83 1.091047 3 C dxy 68 -1.045144 3 C s
11 -0.931030 1 C px 27 0.872432 1 C dyy
Vector 109 Occ=0.000000D+00 E= 3.381675D+00
MO Center= 5.1D-01, 9.7D-02, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.853026 1 C s 40 3.341463 2 C px
39 -3.239667 2 C s 85 -2.160043 3 C dyy
72 2.063255 3 C s 83 -1.812557 3 C dxy
73 -1.797866 3 C px 69 -1.780515 3 C px
45 1.717565 2 C py 120 -1.693987 7 H s
Vector 110 Occ=0.000000D+00 E= 3.404049D+00
MO Center= -1.4D-01, 6.8D-02, 1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.942273 1 C dxz 49 0.942531 2 C dxz
43 -0.866570 2 C s 84 0.833221 3 C dxz
78 -0.791206 3 C dxz 14 0.710649 1 C s
55 -0.684332 2 C dxz 9 -0.673200 1 C pz
28 -0.662670 1 C dyz 20 -0.578219 1 C dxz
Vector 111 Occ=0.000000D+00 E= 3.423377D+00
MO Center= 2.2D-01, -2.1D-01, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.836502 1 C s 72 5.618693 3 C s
68 -5.058625 3 C s 43 -4.381395 2 C s
40 3.479508 2 C px 11 2.859182 1 C px
6 -2.183013 1 C s 70 -1.752213 3 C py
27 -1.696174 1 C dyy 29 -1.629743 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.514367D+00
MO Center= -6.8D-01, 2.7D-01, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.831522 3 C s 39 -3.118172 2 C s
41 2.825188 2 C py 139 -2.667091 9 H s
25 -2.164563 1 C dxy 64 1.639755 3 C s
72 -1.645168 3 C s 109 1.619166 6 H s
129 -1.622262 8 H s 99 1.590223 5 H s
Vector 113 Occ=0.000000D+00 E= 3.546217D+00
MO Center= -3.2D-01, 1.1D-01, -5.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.028291 1 C pz 109 1.924688 6 H s
9 1.623083 1 C pz 89 1.609337 4 H s
28 -1.534386 1 C dyz 72 -1.514456 3 C s
27 -1.421220 1 C dyy 129 -1.387830 8 H s
55 1.349071 2 C dxz 99 -1.295916 5 H s
Vector 114 Occ=0.000000D+00 E= 3.573603D+00
MO Center= -6.2D-01, 2.9D-01, -7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.645066 1 C pz 99 -2.616903 5 H s
109 2.200759 6 H s 26 -1.989208 1 C dxz
13 1.329633 1 C pz 107 1.163291 5 H pz
68 -1.080152 3 C s 5 -1.038249 1 C pz
39 0.998772 2 C s 28 -0.859622 1 C dyz
Vector 115 Occ=0.000000D+00 E= 3.592604D+00
MO Center= 3.0D-01, -2.7D-01, 5.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.164903 2 C s 43 -2.417208 2 C s
66 -2.187084 3 C py 119 -2.046366 7 H s
129 -1.940883 8 H s 35 1.743855 2 C s
68 -1.745107 3 C s 14 1.674496 1 C s
53 1.607991 2 C dxx 99 1.595913 5 H s
Vector 116 Occ=0.000000D+00 E= 3.606549D+00
MO Center= -3.7D-01, 1.1D-01, -1.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.553899 4 H s 12 -2.271833 1 C py
8 -2.143247 1 C py 28 2.013686 1 C dyz
14 1.918420 1 C s 54 -1.898118 2 C dxy
109 -1.669801 6 H s 44 1.621004 2 C px
56 -1.569261 2 C dyy 129 -1.570187 8 H s
Vector 117 Occ=0.000000D+00 E= 3.666685D+00
MO Center= -2.3D-01, 4.2D-02, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.798529 8 H s 64 4.569883 3 C s
53 -3.936064 2 C dxx 85 3.951722 3 C dyy
14 -3.696029 1 C s 43 3.366631 2 C s
119 3.354038 7 H s 139 -3.138813 9 H s
39 -2.933481 2 C s 82 2.825302 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.670676D+00
MO Center= 2.7D-01, -4.8D-02, 4.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.751031 6 H s 28 -1.421435 1 C dyz
57 1.203842 2 C dyz 99 -1.100044 5 H s
9 1.081957 1 C pz 51 -1.024887 2 C dyz
86 0.990505 3 C dyz 49 0.937649 2 C dxz
8 0.918302 1 C py 13 0.904984 1 C pz
Vector 119 Occ=0.000000D+00 E= 3.720575D+00
MO Center= -6.5D-02, 1.4D-01, -2.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.521699 7 H s 72 2.801610 3 C s
89 -2.741780 4 H s 54 -2.703770 2 C dxy
37 -2.590425 2 C py 43 -2.261647 2 C s
25 -1.940598 1 C dxy 139 1.845314 9 H s
64 -1.655397 3 C s 8 1.460776 1 C py
Vector 120 Occ=0.000000D+00 E= 3.779584D+00
MO Center= 1.3D-01, -1.3D-01, 9.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.999870 2 C dxy 139 2.656103 9 H s
83 -2.609336 3 C dxy 68 2.484008 3 C s
70 2.299453 3 C py 39 -2.238563 2 C s
41 1.993964 2 C py 65 -1.969043 3 C px
37 1.954703 2 C py 66 1.833597 3 C py
Vector 121 Occ=0.000000D+00 E= 3.806162D+00
MO Center= -1.2D+00, 3.0D-01, -2.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.937204 2 C s 14 -1.331621 1 C s
72 -1.220970 3 C s 56 1.199748 2 C dyy
129 -1.142586 8 H s 83 1.014441 3 C dxy
119 -1.019017 7 H s 35 0.822367 2 C s
94 -0.652362 4 H pz 66 -0.649072 3 C py
Vector 122 Occ=0.000000D+00 E= 3.836550D+00
MO Center= 3.3D-01, -1.9D-02, 1.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.443592 9 H s 82 -3.316437 3 C dxx
56 3.143966 2 C dyy 119 -2.819774 7 H s
6 2.150513 1 C s 14 -1.799807 1 C s
29 1.688097 1 C dzz 65 -1.639628 3 C px
99 -1.601095 5 H s 64 -1.508928 3 C s
Vector 123 Occ=0.000000D+00 E= 3.936527D+00
MO Center= 9.1D-01, -3.4D-01, 1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.680438 3 C s 144 0.618517 9 H pz
53 -0.547122 2 C dxx 65 0.544399 3 C px
56 0.540737 2 C dyy 134 0.538177 8 H pz
124 0.522161 7 H pz 6 0.518715 1 C s
39 -0.516477 2 C s 137 -0.469954 8 H pz
Vector 124 Occ=0.000000D+00 E= 3.940060D+00
MO Center= 7.5D-01, -4.4D-01, 8.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.232820 1 C s 43 -1.120203 2 C s
68 -1.017644 3 C s 10 0.991109 1 C s
65 -0.900699 3 C px 139 0.863651 9 H s
39 0.711382 2 C s 143 0.681129 9 H py
53 0.597334 2 C dxx 54 0.588704 2 C dxy
Vector 125 Occ=0.000000D+00 E= 3.949300D+00
MO Center= -1.2D+00, 2.3D-02, -7.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.925141 1 C dxz 68 -0.751452 3 C s
112 -0.754110 6 H px 9 -0.687293 1 C pz
102 0.669292 5 H px 109 -0.603170 6 H s
107 -0.550607 5 H pz 20 -0.539076 1 C dxz
39 0.496487 2 C s 115 0.475984 6 H px
Vector 126 Occ=0.000000D+00 E= 3.993693D+00
MO Center= 1.2D+00, -1.0D+00, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.896427 3 C dxz 78 0.880672 3 C dxz
134 0.764822 8 H pz 144 -0.729671 9 H pz
137 -0.680321 8 H pz 147 0.645794 9 H pz
86 -0.639474 3 C dyz 80 0.629496 3 C dyz
72 -0.273428 3 C s 55 0.270912 2 C dxz
Vector 127 Occ=0.000000D+00 E= 4.016979D+00
MO Center= 7.9D-01, 2.5D-01, 6.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.842623 7 H pz 57 0.816085 2 C dyz
127 -0.779537 7 H pz 51 -0.719749 2 C dyz
144 -0.536907 9 H pz 43 -0.498716 2 C s
147 0.496241 9 H pz 84 -0.465744 3 C dxz
134 -0.461629 8 H pz 72 0.450890 3 C s
Vector 128 Occ=0.000000D+00 E= 4.046555D+00
MO Center= -7.2D-01, 3.0D-01, -1.2D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.016398 1 C s 39 -3.051667 2 C s
68 2.157002 3 C s 72 -1.691850 3 C s
119 1.434487 7 H s 36 -1.416439 2 C px
139 -1.374199 9 H s 7 -1.315403 1 C px
11 -1.316951 1 C px 43 -1.302553 2 C s
Vector 129 Occ=0.000000D+00 E= 4.076682D+00
MO Center= -6.6D-01, 1.2D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.368294 3 C s 43 -3.051177 2 C s
39 2.017408 2 C s 45 1.469321 2 C py
83 -1.167234 3 C dxy 6 -1.065766 1 C s
54 -0.928911 2 C dxy 56 -0.910104 2 C dyy
82 0.867279 3 C dxx 53 0.847711 2 C dxx
Vector 130 Occ=0.000000D+00 E= 4.113663D+00
MO Center= -1.3D+00, 7.1D-01, -3.4D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.067547 1 C pz 94 0.893589 4 H pz
97 -0.865657 4 H pz 28 0.819748 1 C dyz
22 -0.532154 1 C dyz 9 -0.508915 1 C pz
20 0.496027 1 C dxz 10 0.462173 1 C s
117 -0.459955 6 H pz 113 -0.447538 6 H py
Vector 131 Occ=0.000000D+00 E= 4.120051D+00
MO Center= 1.7D-02, 3.2D-01, -1.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.393362 1 C s 40 2.237281 2 C px
72 1.961135 3 C s 39 -1.920200 2 C s
119 -1.493755 7 H s 27 -1.466650 1 C dyy
43 -1.452718 2 C s 35 1.400630 2 C s
54 -1.363750 2 C dxy 56 1.321766 2 C dyy
Vector 132 Occ=0.000000D+00 E= 4.162466D+00
MO Center= -5.5D-01, 1.8D-01, 8.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.774189 3 C dyy 129 1.748272 8 H s
53 1.685593 2 C dxx 54 -1.326336 2 C dxy
12 1.274225 1 C py 119 1.240796 7 H s
56 -1.182401 2 C dyy 83 -1.135576 3 C dxy
64 -0.996317 3 C s 40 -0.968394 2 C px
Vector 133 Occ=0.000000D+00 E= 4.231585D+00
MO Center= 1.2D-01, 5.1D-01, -2.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.348406 3 C s 10 -3.227750 1 C s
41 2.846797 2 C py 40 -2.328301 2 C px
39 -2.146016 2 C s 72 -2.144467 3 C s
70 1.764892 3 C py 43 1.532966 2 C s
11 -1.431127 1 C px 85 -1.267629 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.280044D+00
MO Center= -4.7D-01, -3.7D-01, 5.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.259708 2 C s 68 -4.136926 3 C s
10 -2.556230 1 C s 72 2.131983 3 C s
35 -2.008666 2 C s 43 -2.002987 2 C s
119 1.998380 7 H s 56 -1.782274 2 C dyy
64 1.762504 3 C s 82 1.742417 3 C dxx
Vector 135 Occ=0.000000D+00 E= 4.438527D+00
MO Center= -3.9D-02, -2.1D-02, 1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.133267 2 C s 139 3.013238 9 H s
68 -2.508882 3 C s 43 -2.410163 2 C s
14 2.328453 1 C s 82 -2.286697 3 C dxx
119 -1.943517 7 H s 129 1.671333 8 H s
54 1.594615 2 C dxy 145 -1.322380 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641301D+00
MO Center= 7.1D-01, -3.6D-01, 9.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.379480 1 C s 43 -3.678725 2 C s
68 2.506174 3 C s 129 -2.376572 8 H s
44 1.929017 2 C px 85 1.852919 3 C dyy
53 -1.840809 2 C dxx 35 -1.688840 2 C s
139 -1.676725 9 H s 6 1.449603 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903334D+00
MO Center= 6.2D-02, 3.1D-01, 8.8D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.029857 2 C dxx 6 -1.771764 1 C s
139 1.775593 9 H s 7 -1.644858 1 C px
14 -1.570498 1 C s 24 -1.506279 1 C dxx
10 1.414536 1 C s 36 -1.403996 2 C px
64 -1.345468 3 C s 82 -1.333667 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.058960D+00
MO Center= -1.4D+00, 8.5D-02, -5.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.438752 1 C pz 20 -1.019548 1 C dxz
22 -0.970049 1 C dyz 99 -0.958207 5 H s
72 0.929483 3 C s 109 0.850856 6 H s
104 0.782183 5 H pz 43 -0.724609 2 C s
114 0.617480 6 H pz 44 -0.594793 2 C px
Vector 139 Occ=0.000000D+00 E= 5.081711D+00
MO Center= 1.7D-01, -5.0D-01, 8.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.793933 2 C s 72 -1.913260 3 C s
73 1.797338 3 C px 119 1.661021 7 H s
44 -1.581967 2 C px 14 -1.534330 1 C s
45 -1.260252 2 C py 66 -1.200860 3 C py
130 1.184196 8 H s 56 -1.010065 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.136941D+00
MO Center= -7.2D-01, 3.4D-01, -2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.158689 2 C dxy 8 1.444411 1 C py
72 -1.434087 3 C s 43 1.226255 2 C s
44 1.147029 2 C px 66 1.085277 3 C py
89 -0.986465 4 H s 74 -0.892427 3 C py
93 0.846697 4 H py 119 -0.789200 7 H s
Vector 141 Occ=0.000000D+00 E= 5.191751D+00
MO Center= 8.9D-01, -1.0D-02, 8.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.420759 2 C py 66 2.158373 3 C py
43 -2.119961 2 C s 83 -1.959455 3 C dxy
65 -1.826326 3 C px 54 1.578399 2 C dxy
35 -1.455308 2 C s 39 1.384522 2 C s
72 1.323856 3 C s 48 1.248307 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651345D+00
MO Center= 6.9D-01, -2.1D-01, 8.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.324951 3 C s 39 4.638476 2 C s
35 4.475055 2 C s 43 -4.325599 2 C s
68 3.382093 3 C s 14 2.852276 1 C s
76 -2.279675 3 C dxx 79 -2.255809 3 C dyy
81 -2.261476 3 C dzz 47 -2.231175 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.814519D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.123013 1 C s 6 6.560134 1 C s
21 -3.149415 1 C dyy 23 -3.158252 1 C dzz
18 -3.118350 1 C dxx 43 -2.666134 2 C s
27 -2.531945 1 C dyy 29 -2.433518 1 C dzz
24 -2.410280 1 C dxx 14 1.833203 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954142D+00
MO Center= 6.1D-01, -1.5D-01, 6.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.865053 2 C s 68 -5.896784 3 C s
35 4.359523 2 C s 64 -4.281288 3 C s
72 3.288932 3 C s 43 -3.175591 2 C s
10 -2.663650 1 C s 50 -2.301209 2 C dyy
52 -2.290038 2 C dzz 47 -2.255674 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463468D+01
MO Center= 6.7D-01, -2.3D-01, 8.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.156928 2 C s 39 5.127911 2 C s
64 4.913421 3 C s 68 4.494943 3 C s
35 3.566712 2 C s 14 3.422545 1 C s
60 -3.247318 3 C s 31 -2.929173 2 C s
53 -2.052370 2 C dxx 56 -2.031327 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532627D+01
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.665603 1 C s 6 5.814222 1 C s
2 -4.465768 1 C s 27 -2.830322 1 C dyy
23 -2.740975 1 C dzz 21 -2.722139 1 C dyy
18 -2.689989 1 C dxx 24 -2.668369 1 C dxx
29 -2.615863 1 C dzz 1 2.507802 1 C s
Vector 147 Occ=0.000000D+00 E= 3.564279D+01
MO Center= 6.5D-01, -1.5D-01, 7.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.349846 2 C s 68 -6.994758 3 C s
43 -4.741641 2 C s 72 4.441273 3 C s
35 4.164680 2 C s 64 -3.801196 3 C s
31 -3.400722 2 C s 60 3.072954 3 C s
53 -2.423341 2 C dxx 58 -2.335267 2 C dzz
center of mass
--------------
x = 0.05173310 y = -0.00324591 z = 0.00393073
moments of inertia (a.u.)
------------------
69.491959497124 59.690502672941 -19.220236617118
59.690502672941 165.210121202132 9.742445133536
-19.220236617118 9.742445133536 218.330378842873
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.146409 -0.073204 -0.073204 0.000000
1 0 1 0 0.068786 0.034393 0.034393 -0.000000
1 0 0 1 -0.007307 -0.003654 -0.003654 0.000000
2 2 0 0 -14.637456 -58.050394 -58.050394 101.463331
2 1 1 0 0.044161 17.840233 17.840233 -35.636305
2 1 0 1 0.180736 -5.914341 -5.914341 12.009418
2 0 2 0 -14.247919 -28.853270 -28.853270 43.458621
2 0 1 1 -0.120312 2.982095 2.982095 -6.084503
2 0 0 2 -16.348976 -11.758037 -11.758037 7.167097
Task times cpu: 17.4s wall: 17.6s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17375850 0.38141413 -0.14515513
2 C 6.0000 0.31664650 0.35145313 0.00404688
3 C 6.0000 1.05049250 -0.74468988 0.15564788
4 H 1.0000 -1.53386250 1.39858413 -0.31533513
5 H 1.0000 -1.66247850 0.02494413 0.76530188
6 H 1.0000 -1.50544950 -0.24278988 -0.97451413
7 H 1.0000 0.81612350 1.31563113 -0.00677013
8 H 1.0000 0.60070950 -1.73007388 0.17494888
9 H 1.0000 2.12467450 -0.69535988 0.26913088
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8553587555
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62068
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -176.58217
24 Torsion 3 2 1 5 64.99783
25 Torsion 3 2 1 6 -55.51674
26 Torsion 4 1 2 7 3.97587
27 Torsion 5 1 2 7 -114.44414
28 Torsion 6 1 2 7 125.04129
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17375850 0.38141413 -0.14515513
C 0.31664650 0.35145313 0.00404688
C 1.05049250 -0.74468988 0.15564788
H -1.53386250 1.39858413 -0.31533513
H -1.66247850 0.02494413 0.76530188
H -1.50544950 -0.24278988 -0.97451413
H 0.81612350 1.31563113 -0.00677013
H 0.60070950 -1.73007388 0.17494888
H 2.12467450 -0.69535988 0.26913088
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 192.8
Time prior to 1st pass: 192.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9482922915 -1.89D+02 4.31D-04 8.12D-03 197.0
d= 0,ls=0.0,diis 2 -117.9498337905 -1.54D-03 5.97D-05 5.56D-05 201.2
d= 0,ls=0.0,diis 3 -117.9498500974 -1.63D-05 1.20D-05 2.35D-06 205.4
d= 0,ls=0.0,diis 4 -117.9498499441 1.53D-07 6.38D-06 3.78D-06 209.7
Total DFT energy = -117.949849944076
One electron energy = -297.133116448959
Coulomb energy = 126.837982160133
Exchange-Corr. energy = -18.510074410728
Nuclear repulsion energy = 70.855358755479
Numeric. integr. density = 24.000003402845
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017823D+01
MO Center= 3.2D-01, 3.5D-01, 4.1D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564826 2 C s 31 0.452876 2 C s
39 0.069513 2 C s 43 -0.048037 2 C s
35 0.029960 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016844D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565125 1 C s 2 0.452962 1 C s
10 0.059720 1 C s 6 0.035011 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016243D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564845 3 C s 60 0.452934 3 C s
68 0.058558 3 C s 64 0.036486 3 C s
Vector 4 Occ=2.000000D+00 E=-7.906900D-01
MO Center= 7.9D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343638 2 C s 64 0.256593 3 C s
6 0.254248 1 C s 39 0.137495 2 C s
31 -0.128634 2 C s 60 -0.096673 3 C s
68 0.096865 3 C s 2 -0.093501 1 C s
30 -0.086625 2 C s 10 0.083633 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894309D-01
MO Center= -2.6D-01, 5.3D-03, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340813 1 C s 64 -0.308046 3 C s
10 0.149915 1 C s 2 -0.126025 1 C s
68 -0.114797 3 C s 36 -0.111749 2 C px
60 0.110613 3 C s 89 0.087618 4 H s
1 -0.084086 1 C s 32 -0.080053 2 C px
Vector 6 Occ=2.000000D+00 E=-5.570116D-01
MO Center= 3.8D-01, -7.4D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301605 2 C s 64 -0.233317 3 C s
119 0.137924 7 H s 39 0.134122 2 C s
6 -0.129896 1 C s 129 -0.116430 8 H s
66 0.115532 3 C py 118 0.114325 7 H s
68 -0.108926 3 C s 31 -0.101850 2 C s
Vector 7 Occ=2.000000D+00 E=-4.705230D-01
MO Center= 4.7D-01, 6.2D-03, 4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205129 3 C px 139 0.173252 9 H s
37 0.162382 2 C py 61 0.151183 3 C px
138 0.124862 9 H s 8 0.123195 1 C py
89 0.123174 4 H s 119 0.121569 7 H s
33 0.119687 2 C py 69 0.095719 3 C px
Vector 8 Occ=2.000000D+00 E=-4.278100D-01
MO Center= 1.4D-02, -3.3D-01, -4.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223612 3 C py 129 -0.183034 8 H s
36 0.171715 2 C px 62 0.164269 3 C py
7 -0.154192 1 C px 128 -0.125632 8 H s
32 0.120593 2 C px 37 -0.120175 2 C py
8 -0.117155 1 C py 70 0.113389 3 C py
Vector 9 Occ=2.000000D+00 E=-4.188572D-01
MO Center= -1.2D+00, 1.7D-01, -7.0D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274281 1 C pz 99 0.206376 5 H s
5 0.195982 1 C pz 109 -0.183783 6 H s
13 0.166949 1 C pz 98 0.145433 5 H s
108 -0.128771 6 H s 38 0.108177 2 C pz
100 0.087750 5 H s 110 -0.079585 6 H s
Vector 10 Occ=2.000000D+00 E=-3.760552D-01
MO Center= -4.9D-01, 3.7D-01, -9.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.218966 1 C py 89 0.216766 4 H s
65 -0.159627 3 C px 4 0.156247 1 C py
88 0.156261 4 H s 12 0.147929 1 C py
139 -0.124446 9 H s 37 -0.119714 2 C py
61 -0.117188 3 C px 90 0.116248 4 H s
Vector 11 Occ=2.000000D+00 E=-3.474733D-01
MO Center= 2.8D-01, 1.5D-02, 2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.186009 7 H s 7 0.170678 1 C px
36 -0.161431 2 C px 129 -0.142168 8 H s
37 -0.135835 2 C py 118 -0.134034 7 H s
139 0.130840 9 H s 3 0.117776 1 C px
66 0.114837 3 C py 32 -0.111147 2 C px
Vector 12 Occ=2.000000D+00 E=-2.613728D-01
MO Center= 5.3D-01, -2.2D-01, 7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275209 3 C pz 38 0.253265 2 C pz
71 0.235689 3 C pz 42 0.215449 2 C pz
63 0.183049 3 C pz 34 0.167742 2 C pz
99 -0.092902 5 H s 9 -0.085489 1 C pz
109 0.079673 6 H s 100 -0.076939 5 H s
Vector 13 Occ=0.000000D+00 E=-7.006123D-03
MO Center= 4.0D-01, -3.5D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.804902 5 H s 75 0.656947 3 C pz
46 -0.652896 2 C pz 111 -0.633018 6 H s
14 -0.559950 1 C s 42 -0.383758 2 C pz
71 0.345335 3 C pz 100 0.291674 5 H s
38 -0.258538 2 C pz 17 -0.233741 1 C pz
Vector 14 Occ=0.000000D+00 E=-4.486527D-03
MO Center= -6.0D-01, 4.4D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.800777 1 C s 43 -3.818327 2 C s
72 2.687406 3 C s 44 1.660211 2 C px
121 -1.411540 7 H s 131 -1.112530 8 H s
45 1.102674 2 C py 91 -1.084157 4 H s
111 -1.006018 6 H s 101 -0.908336 5 H s
Vector 15 Occ=0.000000D+00 E= 1.513103D-02
MO Center= 4.9D-01, 4.9D-01, 9.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.446114 1 C s 121 2.683478 7 H s
72 -2.429756 3 C s 141 1.563340 9 H s
45 -1.460980 2 C py 43 -1.429856 2 C s
111 -1.254463 6 H s 101 -1.180523 5 H s
131 -0.596389 8 H s 91 -0.592931 4 H s
Vector 16 Occ=0.000000D+00 E= 1.713435D-02
MO Center= 4.5D-01, -5.9D-01, 6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.208498 8 H s 72 -1.886593 3 C s
91 -1.888334 4 H s 141 1.604024 9 H s
121 -1.198160 7 H s 43 1.189648 2 C s
74 0.601039 3 C py 16 0.566242 1 C py
15 -0.504384 1 C px 45 0.501800 2 C py
Vector 17 Occ=0.000000D+00 E= 3.996644D-02
MO Center= -1.5D+00, -1.9D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.566139 5 H s 111 -2.861908 6 H s
43 -1.580222 2 C s 72 1.443160 3 C s
17 -1.314631 1 C pz 46 0.751023 2 C pz
91 -0.683046 4 H s 73 -0.550945 3 C px
45 0.542503 2 C py 75 -0.451337 3 C pz
Vector 18 Occ=0.000000D+00 E= 4.562064D-02
MO Center= 8.8D-01, -4.3D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.119472 9 H s 43 5.630929 2 C s
131 -5.182787 8 H s 121 -4.812846 7 H s
73 -3.642079 3 C px 44 3.499357 2 C px
74 -3.163234 3 C py 72 -3.073807 3 C s
45 1.751388 2 C py 91 1.102987 4 H s
Vector 19 Occ=0.000000D+00 E= 5.035284D-02
MO Center= -8.0D-01, 2.4D-01, -4.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.666027 2 C s 72 -6.418199 3 C s
91 4.808566 4 H s 131 3.187032 8 H s
14 -3.032799 1 C s 111 -2.981726 6 H s
73 2.483200 3 C px 16 -2.015364 1 C py
101 -2.004369 5 H s 141 -1.437736 9 H s
Vector 20 Occ=0.000000D+00 E= 7.909360D-02
MO Center= -8.3D-01, -2.1D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.178437 3 C s 43 -6.989610 2 C s
45 3.929794 2 C py 74 2.610335 3 C py
16 -2.578292 1 C py 44 -2.257352 2 C px
15 -2.171058 1 C px 14 -2.030435 1 C s
101 -1.509336 5 H s 131 1.423174 8 H s
Vector 21 Occ=0.000000D+00 E= 8.764263D-02
MO Center= 5.4D-01, -2.4D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.063640 6 H s 101 -1.769756 5 H s
43 1.575535 2 C s 72 -1.373740 3 C s
75 0.935256 3 C pz 46 0.768294 2 C pz
45 -0.577976 2 C py 14 -0.531085 1 C s
16 0.466968 1 C py 71 -0.360413 3 C pz
Vector 22 Occ=0.000000D+00 E= 9.165135D-02
MO Center= 2.4D-02, 9.2D-02, 3.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.196915 2 C s 14 -18.036186 1 C s
72 -17.589474 3 C s 45 -8.171517 2 C py
121 7.367128 7 H s 73 6.387818 3 C px
44 -5.880625 2 C px 15 -5.651464 1 C px
141 -4.042088 9 H s 131 3.259767 8 H s
Vector 23 Occ=0.000000D+00 E= 1.114775D-01
MO Center= -5.0D-01, 6.3D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.001985 3 C s 111 3.654105 6 H s
43 -3.583970 2 C s 101 -3.464241 5 H s
17 3.388353 1 C pz 45 2.278124 2 C py
14 1.694217 1 C s 131 -1.368396 8 H s
44 -1.011288 2 C px 91 -0.807427 4 H s
Vector 24 Occ=0.000000D+00 E= 1.138022D-01
MO Center= 6.2D-02, 4.5D-01, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.648010 3 C s 45 4.260186 2 C py
44 -3.783658 2 C px 14 -2.610558 1 C s
16 -2.318254 1 C py 111 -2.171488 6 H s
101 1.846779 5 H s 131 -1.707455 8 H s
17 -1.649015 1 C pz 43 -1.364697 2 C s
Vector 25 Occ=0.000000D+00 E= 1.236832D-01
MO Center= -9.3D-01, 4.2D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.121195 1 C s 91 -3.699881 4 H s
141 -2.723871 9 H s 111 -2.625192 6 H s
101 -2.522864 5 H s 44 2.448291 2 C px
72 1.815388 3 C s 68 -1.358042 3 C s
15 -1.335643 1 C px 39 -1.330002 2 C s
Vector 26 Occ=0.000000D+00 E= 1.363415D-01
MO Center= 4.3D-01, 6.7D-01, -4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.158605 1 C s 72 -9.705149 3 C s
121 6.183524 7 H s 45 -5.467357 2 C py
43 -3.449361 2 C s 111 -2.441575 6 H s
141 2.125754 9 H s 74 -2.062380 3 C py
44 2.007641 2 C px 101 -1.899647 5 H s
Vector 27 Occ=0.000000D+00 E= 1.395840D-01
MO Center= 3.7D-01, 1.3D-01, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.691476 1 C pz 46 -4.545396 2 C pz
101 -3.799561 5 H s 111 3.569652 6 H s
14 -2.761203 1 C s 75 2.334031 3 C pz
74 2.022601 3 C py 15 -1.943588 1 C px
16 1.900696 1 C py 44 -1.817199 2 C px
Vector 28 Occ=0.000000D+00 E= 1.397741D-01
MO Center= 3.6D-01, -4.3D-01, -3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.055119 1 C s 72 -10.777055 3 C s
44 5.208291 2 C px 91 -4.317573 4 H s
43 -4.200883 2 C s 141 4.211983 9 H s
16 3.245624 1 C py 131 3.019822 8 H s
73 -2.640655 3 C px 121 -2.427469 7 H s
Vector 29 Occ=0.000000D+00 E= 1.432889D-01
MO Center= 5.1D-01, -7.0D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.548994 1 C s 72 -25.635175 3 C s
44 19.641450 2 C px 74 -11.304827 3 C py
15 9.484202 1 C px 131 -7.200848 8 H s
45 -5.705237 2 C py 111 3.421253 6 H s
101 1.802252 5 H s 17 1.781069 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.589014D-01
MO Center= 1.1D+00, -6.2D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.821413 3 C px 141 -10.288309 9 H s
131 9.283246 8 H s 14 7.600908 1 C s
45 -6.775098 2 C py 72 -6.462415 3 C s
121 6.486589 7 H s 74 5.083745 3 C py
43 -4.862510 2 C s 44 -4.202142 2 C px
Vector 31 Occ=0.000000D+00 E= 1.707445D-01
MO Center= -2.2D-01, 3.8D-01, 7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.575084 2 C s 72 -27.425092 3 C s
91 6.737357 4 H s 44 5.785729 2 C px
121 -5.738027 7 H s 74 -5.419954 3 C py
16 -4.145574 1 C py 73 3.676201 3 C px
101 -3.311224 5 H s 39 -2.135506 2 C s
Vector 32 Occ=0.000000D+00 E= 1.896860D-01
MO Center= -1.5D+00, -2.8D-01, -2.0D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.626262 3 C s 43 -8.561342 2 C s
45 4.084024 2 C py 111 -3.802805 6 H s
101 3.410679 5 H s 74 2.573366 3 C py
110 2.397042 6 H s 100 -1.854354 5 H s
17 -1.788470 1 C pz 44 -1.775062 2 C px
Vector 33 Occ=0.000000D+00 E= 1.972671D-01
MO Center= 9.6D-02, -2.2D-02, -4.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.296825 3 C s 43 -32.704636 2 C s
45 13.046715 2 C py 74 9.056081 3 C py
44 -7.326109 2 C px 73 -5.287956 3 C px
121 -3.490552 7 H s 68 -3.022893 3 C s
39 2.881908 2 C s 91 -2.856895 4 H s
Vector 34 Occ=0.000000D+00 E= 2.140694D-01
MO Center= 6.9D-01, -2.2D-01, 5.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.162392 2 C s 14 -33.052961 1 C s
72 -29.932369 3 C s 44 -10.767399 2 C px
45 -9.710680 2 C py 15 -9.333070 1 C px
121 5.048285 7 H s 73 4.525890 3 C px
140 3.433667 9 H s 39 -3.367298 2 C s
Vector 35 Occ=0.000000D+00 E= 2.241498D-01
MO Center= -2.6D-01, 3.9D-01, -1.7D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.561949 2 C s 72 -21.245143 3 C s
73 8.040325 3 C px 45 -4.460384 2 C py
141 -3.953433 9 H s 120 -2.752285 7 H s
74 -2.734664 3 C py 16 -2.627033 1 C py
90 2.601887 4 H s 100 -2.051761 5 H s
Vector 36 Occ=0.000000D+00 E= 2.571382D-01
MO Center= -5.0D-01, 1.5D-01, -2.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.233651 1 C s 44 16.092738 2 C px
43 -15.433628 2 C s 15 8.089128 1 C px
74 -6.379860 3 C py 121 -6.330318 7 H s
72 -6.190075 3 C s 73 -6.096061 3 C px
131 -5.955033 8 H s 141 4.962162 9 H s
Vector 37 Occ=0.000000D+00 E= 3.026853D-01
MO Center= -9.3D-01, 3.8D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.545619 1 C s 43 -17.496709 2 C s
10 7.521682 1 C s 73 6.530248 3 C px
121 6.258978 7 H s 45 -6.194463 2 C py
39 -5.937830 2 C s 141 -5.392127 9 H s
100 -5.132711 5 H s 110 -4.933207 6 H s
Vector 38 Occ=0.000000D+00 E= 3.464995D-01
MO Center= 2.7D-01, -1.3D-01, 2.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.535323 1 C s 44 15.022701 2 C px
43 -12.511960 2 C s 73 -11.195067 3 C px
131 -7.908217 8 H s 74 -7.787262 3 C py
45 6.940910 2 C py 141 6.511709 9 H s
10 6.057304 1 C s 121 -6.045246 7 H s
Vector 39 Occ=0.000000D+00 E= 3.569564D-01
MO Center= 3.9D-01, -6.1D-01, 6.9D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.674732 3 C s 43 -11.128294 2 C s
68 -9.133414 3 C s 39 7.766435 2 C s
44 -4.869669 2 C px 45 4.455704 2 C py
74 4.427844 3 C py 41 -4.345328 2 C py
70 -4.084104 3 C py 73 -3.782848 3 C px
Vector 40 Occ=0.000000D+00 E= 4.195520D-01
MO Center= 3.7D-01, 4.8D-01, -1.4D-04, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.734895 3 C s 43 -8.700337 2 C s
45 7.057739 2 C py 68 5.998978 3 C s
73 -5.965114 3 C px 141 4.300250 9 H s
121 -3.856341 7 H s 10 -3.531245 1 C s
131 -2.791834 8 H s 64 -2.710916 3 C s
Vector 41 Occ=0.000000D+00 E= 4.326284D-01
MO Center= -9.0D-02, -1.0D-01, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.564535 2 C s 14 -8.815546 1 C s
39 -6.495414 2 C s 72 -3.871108 3 C s
68 -3.233147 3 C s 35 2.926352 2 C s
15 -2.380172 1 C px 73 -2.113067 3 C px
121 -2.038179 7 H s 141 1.953948 9 H s
Vector 42 Occ=0.000000D+00 E= 4.401761D-01
MO Center= -2.5D-01, 1.7D-01, -2.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -17.505357 3 C s 43 16.608825 2 C s
45 -6.863294 2 C py 10 -5.979667 1 C s
14 -4.328777 1 C s 74 -4.027791 3 C py
121 3.588792 7 H s 90 2.852192 4 H s
120 2.704137 7 H s 73 2.185525 3 C px
Vector 43 Occ=0.000000D+00 E= 4.448392D-01
MO Center= -8.2D-01, 2.0D-01, 1.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.631433 2 C s 72 -12.113850 3 C s
45 -4.774454 2 C py 14 -3.956317 1 C s
17 2.753129 1 C pz 74 -2.593849 3 C py
10 -2.472239 1 C s 68 -2.478764 3 C s
100 -2.247801 5 H s 101 -1.786951 5 H s
Vector 44 Occ=0.000000D+00 E= 4.696558D-01
MO Center= -7.2D-01, 3.0D-01, -9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.367402 2 C s 72 -2.959580 3 C s
17 -1.994516 1 C pz 111 -1.943674 6 H s
101 1.280098 5 H s 13 1.024389 1 C pz
10 -0.904547 1 C s 16 -0.859962 1 C py
73 0.857261 3 C px 45 -0.803585 2 C py
Vector 45 Occ=0.000000D+00 E= 4.975060D-01
MO Center= 5.3D-01, -6.8D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.483792 3 C s 43 -11.576887 2 C s
45 5.259554 2 C py 14 4.634722 1 C s
68 -3.846663 3 C s 10 3.793795 1 C s
140 -2.935678 9 H s 16 -2.865709 1 C py
131 -2.375953 8 H s 141 -2.068700 9 H s
Vector 46 Occ=0.000000D+00 E= 5.336619D-01
MO Center= 7.0D-01, -2.3D-02, 8.1D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.220757 2 C s 10 -2.727126 1 C s
14 -2.644841 1 C s 72 -1.827405 3 C s
13 -1.723705 1 C pz 100 1.210125 5 H s
42 1.012678 2 C pz 121 -0.971231 7 H s
46 -0.913319 2 C pz 17 0.905751 1 C pz
Vector 47 Occ=0.000000D+00 E= 5.351603D-01
MO Center= 2.6D-01, -1.1D-01, 3.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.934236 2 C s 14 -11.084519 1 C s
10 -9.486712 1 C s 72 -8.091155 3 C s
120 -3.569979 7 H s 130 3.037149 8 H s
6 2.847234 1 C s 121 -2.789458 7 H s
39 2.688212 2 C s 91 2.062355 4 H s
Vector 48 Occ=0.000000D+00 E= 5.472840D-01
MO Center= 8.3D-01, -7.4D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.443127 3 C s 72 -11.408289 3 C s
43 6.210635 2 C s 14 4.390799 1 C s
64 -4.084054 3 C s 39 -3.699067 2 C s
140 -2.830116 9 H s 44 2.414965 2 C px
85 -2.302445 3 C dyy 82 -2.115245 3 C dxx
Vector 49 Occ=0.000000D+00 E= 5.561523D-01
MO Center= -1.6D+00, 6.3D-02, 4.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.823149 1 C s 43 -6.402747 2 C s
6 -5.026150 1 C s 14 4.946403 1 C s
100 -3.533208 5 H s 24 -3.039254 1 C dxx
110 -2.986434 6 H s 68 -2.886441 3 C s
27 -2.704725 1 C dyy 72 2.681763 3 C s
Vector 50 Occ=0.000000D+00 E= 5.586768D-01
MO Center= 8.4D-01, 4.6D-01, 8.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.969021 2 C s 39 -11.075942 2 C s
72 -9.270351 3 C s 68 3.596778 3 C s
14 -3.276808 1 C s 35 2.959203 2 C s
120 2.885998 7 H s 131 2.620419 8 H s
73 2.587583 3 C px 69 -2.182822 3 C px
Vector 51 Occ=0.000000D+00 E= 5.710281D-01
MO Center= -8.6D-01, 4.5D-01, -2.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.590050 1 C s 68 6.899203 3 C s
44 4.930953 2 C px 43 -3.868857 2 C s
39 -3.420803 2 C s 10 3.341904 1 C s
90 -3.316133 4 H s 12 3.296254 1 C py
72 -3.015048 3 C s 91 2.870355 4 H s
Vector 52 Occ=0.000000D+00 E= 5.729230D-01
MO Center= -1.0D+00, 1.3D-01, -2.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.458040 1 C s 43 -5.248572 2 C s
10 4.528014 1 C s 13 -3.368404 1 C pz
44 3.341918 2 C px 68 3.219493 3 C s
101 -2.918538 5 H s 110 -2.433317 6 H s
90 -2.157263 4 H s 111 2.081925 6 H s
Vector 53 Occ=0.000000D+00 E= 6.001310D-01
MO Center= 6.2D-01, -2.3D-01, 2.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.681755 2 C s 39 -2.403219 2 C s
42 -1.898984 2 C pz 14 -1.881845 1 C s
71 1.765099 3 C pz 72 -1.770721 3 C s
46 1.710252 2 C pz 10 1.524707 1 C s
75 -1.287503 3 C pz 44 -1.196563 2 C px
Vector 54 Occ=0.000000D+00 E= 6.059761D-01
MO Center= -2.2D-01, 1.9D-01, -1.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.652866 2 C s 39 16.420898 2 C s
10 -13.172523 1 C s 72 10.557560 3 C s
44 5.698078 2 C px 14 5.541245 1 C s
45 4.556442 2 C py 35 -4.135352 2 C s
40 -4.053429 2 C px 15 3.945220 1 C px
Vector 55 Occ=0.000000D+00 E= 6.315279D-01
MO Center= 4.7D-01, -3.8D-01, 1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.328791 1 C s 39 -3.708105 2 C s
43 2.490758 2 C s 72 -2.100254 3 C s
13 1.690500 1 C pz 100 -1.605798 5 H s
111 -1.206395 6 H s 40 1.104532 2 C px
6 -1.085102 1 C s 35 1.007060 2 C s
Vector 56 Occ=0.000000D+00 E= 6.858043D-01
MO Center= 5.5D-01, -2.6D-02, 2.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.293932 3 C px 10 -6.424919 1 C s
44 -6.405022 2 C px 45 -6.278578 2 C py
120 5.759860 7 H s 130 4.889942 8 H s
140 -4.900509 9 H s 141 -4.823314 9 H s
121 4.787460 7 H s 40 -4.734298 2 C px
Vector 57 Occ=0.000000D+00 E= 6.881879D-01
MO Center= -4.4D-01, 1.7D-01, -8.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.176227 1 C s 43 -21.180097 2 C s
44 10.130043 2 C px 39 7.663784 2 C s
15 4.990048 1 C px 73 -4.566220 3 C px
72 4.270397 3 C s 45 3.583681 2 C py
10 -3.351978 1 C s 130 -3.344133 8 H s
Vector 58 Occ=0.000000D+00 E= 6.985813D-01
MO Center= 3.1D-01, -6.4D-02, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.685204 1 C s 43 -5.186014 2 C s
44 2.400800 2 C px 10 -1.898266 1 C s
15 1.742067 1 C px 40 -1.407893 2 C px
39 1.392609 2 C s 110 -1.329310 6 H s
11 -1.173508 1 C px 100 -1.011735 5 H s
Vector 59 Occ=0.000000D+00 E= 7.183290D-01
MO Center= 7.6D-01, -2.5D-01, 7.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.191695 3 C s 43 -17.822416 2 C s
68 -14.696497 3 C s 39 12.891784 2 C s
44 -6.319101 2 C px 74 6.178055 3 C py
70 -6.065849 3 C py 41 -5.708454 2 C py
14 -5.488675 1 C s 45 5.454545 2 C py
Vector 60 Occ=0.000000D+00 E= 7.745836D-01
MO Center= 2.2D-01, -1.2D-01, 1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.714853 2 C px 69 -3.098226 3 C px
43 -2.762860 2 C s 70 -2.478088 3 C py
44 -2.148070 2 C px 139 2.108954 9 H s
141 -2.056334 9 H s 73 1.954571 3 C px
72 1.923244 3 C s 131 1.925102 8 H s
Vector 61 Occ=0.000000D+00 E= 8.526392D-01
MO Center= -1.2D+00, 4.4D-01, -4.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.291537 3 C s 41 1.889818 2 C py
14 1.730099 1 C s 10 -1.534978 1 C s
72 -1.515015 3 C s 45 -1.038431 2 C py
119 -0.781122 7 H s 121 0.745266 7 H s
39 -0.708621 2 C s 97 -0.690670 4 H pz
Vector 62 Occ=0.000000D+00 E= 8.798835D-01
MO Center= -2.6D-01, 4.0D-01, -2.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.883750 1 C s 68 -4.215278 3 C s
72 4.059186 3 C s 41 -4.022806 2 C py
14 -2.809212 1 C s 45 2.018942 2 C py
6 -1.905068 1 C s 119 1.700288 7 H s
27 -1.425142 1 C dyy 121 -1.411514 7 H s
Vector 63 Occ=0.000000D+00 E= 9.076947D-01
MO Center= 1.0D+00, -1.1D+00, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.671052 3 C px 73 -2.396206 3 C px
70 2.061103 3 C py 14 -1.941156 1 C s
141 1.845196 9 H s 39 -1.601638 2 C s
131 -1.589488 8 H s 129 1.551016 8 H s
139 -1.473303 9 H s 72 1.248228 3 C s
Vector 64 Occ=0.000000D+00 E= 9.228493D-01
MO Center= -4.6D-01, 3.2D-01, -2.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.433753 3 C s 42 1.385709 2 C pz
41 -1.095811 2 C py 10 1.072437 1 C s
72 1.011025 3 C s 43 -0.891374 2 C s
39 0.806162 2 C s 127 -0.734883 7 H pz
69 0.668021 3 C px 13 -0.638851 1 C pz
Vector 65 Occ=0.000000D+00 E= 9.266552D-01
MO Center= -1.9D-01, 3.6D-02, -3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.096802 2 C s 10 -7.406871 1 C s
14 5.470900 1 C s 41 -5.321739 2 C py
68 -4.981561 3 C s 69 3.844281 3 C px
40 -3.802461 2 C px 43 -3.630305 2 C s
35 -3.223509 2 C s 11 -3.149893 1 C px
Vector 66 Occ=0.000000D+00 E= 9.888910D-01
MO Center= 6.4D-01, -3.4D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.280380 1 C dyz 71 1.181755 3 C pz
147 -1.149231 9 H pz 109 -0.863150 6 H s
99 0.773852 5 H s 57 0.741428 2 C dyz
26 0.736244 1 C dxz 42 -0.700065 2 C pz
68 0.695370 3 C s 84 0.681325 3 C dxz
Vector 67 Occ=0.000000D+00 E= 1.017324D+00
MO Center= 5.4D-01, -3.7D-01, 2.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.972290 3 C s 10 1.887212 1 C s
40 1.889623 2 C px 68 -1.391819 3 C s
41 -1.244224 2 C py 43 -1.097482 2 C s
137 -1.102809 8 H pz 71 1.034406 3 C pz
12 0.901778 1 C py 89 -0.864435 4 H s
Vector 68 Occ=0.000000D+00 E= 1.026331D+00
MO Center= 1.5D-01, 5.8D-02, 8.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.189019 3 C s 10 6.009207 1 C s
40 4.985368 2 C px 43 -3.805067 2 C s
68 -2.759303 3 C s 41 -2.135475 2 C py
45 1.975899 2 C py 89 -1.834004 4 H s
11 1.664845 1 C px 12 1.654464 1 C py
Vector 69 Occ=0.000000D+00 E= 1.082779D+00
MO Center= -3.2D-01, 2.6D-02, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.300391 2 C s 68 -7.337791 3 C s
14 -5.889770 1 C s 72 -5.217235 3 C s
70 -2.710288 3 C py 45 -2.568890 2 C py
35 2.281322 2 C s 69 1.979681 3 C px
44 -1.895998 2 C px 41 -1.835507 2 C py
Vector 70 Occ=0.000000D+00 E= 1.127093D+00
MO Center= -6.9D-02, 6.7D-02, -4.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.636293 1 C pz 86 1.973238 3 C dyz
42 -1.936542 2 C pz 84 -1.003992 3 C dxz
71 0.942380 3 C pz 110 0.913320 6 H s
97 -0.890585 4 H pz 57 0.823842 2 C dyz
39 0.737608 2 C s 99 -0.733555 5 H s
Vector 71 Occ=0.000000D+00 E= 1.144196D+00
MO Center= 1.5D-01, 7.5D-02, 2.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.573510 3 C s 43 5.130560 2 C s
64 3.460508 3 C s 45 -3.211104 2 C py
40 -3.117354 2 C px 10 -2.728617 1 C s
68 -2.676080 3 C s 82 2.504230 3 C dxx
87 2.173895 3 C dzz 41 1.982575 2 C py
Vector 72 Occ=0.000000D+00 E= 1.163160D+00
MO Center= -5.6D-01, 9.5D-02, -8.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.306501 1 C pz 99 -2.136489 5 H s
109 1.946711 6 H s 17 -1.714674 1 C pz
28 -1.497899 1 C dyz 111 -1.292034 6 H s
101 1.269031 5 H s 84 1.251815 3 C dxz
26 -1.015607 1 C dxz 55 0.922512 2 C dxz
Vector 73 Occ=0.000000D+00 E= 1.173059D+00
MO Center= -8.3D-01, 6.9D-02, -4.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.313495 1 C s 12 -3.791182 1 C py
41 3.702758 2 C py 43 -3.716968 2 C s
68 3.455718 3 C s 39 -2.692971 2 C s
10 2.621811 1 C s 44 2.169289 2 C px
69 -1.933517 3 C px 70 1.634492 3 C py
Vector 74 Occ=0.000000D+00 E= 1.214533D+00
MO Center= -5.4D-01, 7.2D-02, -4.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.414704 3 C s 10 7.891962 1 C s
72 5.422843 3 C s 43 -4.692796 2 C s
11 4.260315 1 C px 64 3.935145 3 C s
35 -2.821656 2 C s 85 2.680100 3 C dyy
6 -2.642188 1 C s 56 -2.581771 2 C dyy
Vector 75 Occ=0.000000D+00 E= 1.246333D+00
MO Center= 3.3D-02, -1.1D-02, -5.4D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.023053 3 C s 10 -4.454517 1 C s
14 3.519479 1 C s 43 -3.232208 2 C s
35 -3.056796 2 C s 70 3.029315 3 C py
41 2.241242 2 C py 40 -2.211329 2 C px
53 -2.221916 2 C dxx 6 2.050004 1 C s
Vector 76 Occ=0.000000D+00 E= 1.284512D+00
MO Center= -2.1D-01, 3.7D-02, -1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.956806 1 C dxz 84 1.855541 3 C dxz
68 1.815894 3 C s 57 -1.485314 2 C dyz
28 -1.325010 1 C dyz 72 -1.120563 3 C s
10 -1.069922 1 C s 97 0.846251 4 H pz
40 -0.787103 2 C px 105 -0.781957 5 H px
Vector 77 Occ=0.000000D+00 E= 1.301179D+00
MO Center= 3.2D-01, -2.3D-01, 5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.313491 1 C s 68 -8.972023 3 C s
72 7.905907 3 C s 43 -6.915433 2 C s
40 6.112023 2 C px 70 -4.567999 3 C py
39 4.225320 2 C s 11 3.150821 1 C px
41 -3.023119 2 C py 73 -2.274937 3 C px
Vector 78 Occ=0.000000D+00 E= 1.338739D+00
MO Center= -8.9D-03, 4.2D-01, -7.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.913882 1 C s 39 -7.663399 2 C s
40 4.449253 2 C px 43 3.928371 2 C s
27 -2.823426 1 C dyy 14 -2.694759 1 C s
6 -2.586771 1 C s 68 -2.390680 3 C s
72 -2.360118 3 C s 11 2.279193 1 C px
Vector 79 Occ=0.000000D+00 E= 1.357707D+00
MO Center= -4.1D-01, 7.8D-02, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.587617 3 C s 72 -2.967679 3 C s
10 -2.611272 1 C s 13 -2.222368 1 C pz
43 2.131703 2 C s 55 -1.814505 2 C dxz
110 -1.714335 6 H s 64 -1.661313 3 C s
86 1.642789 3 C dyz 57 1.589749 2 C dyz
Vector 80 Occ=0.000000D+00 E= 1.369081D+00
MO Center= -3.4D-01, 2.2D-01, 2.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.731373 2 C s 72 -11.431063 3 C s
68 10.148220 3 C s 39 -8.075512 2 C s
64 -3.345967 3 C s 45 -2.671767 2 C py
87 -2.374195 3 C dzz 41 2.296330 2 C py
85 -2.266145 3 C dyy 70 2.232455 3 C py
Vector 81 Occ=0.000000D+00 E= 1.391067D+00
MO Center= -5.6D-01, 3.3D-01, -4.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.889414 2 C s 43 -7.223703 2 C s
68 -4.524589 3 C s 24 -3.752873 1 C dxx
6 -3.726089 1 C s 72 3.472786 3 C s
35 -2.993372 2 C s 40 -2.944132 2 C px
56 -2.587581 2 C dyy 27 -2.566435 1 C dyy
Vector 82 Occ=0.000000D+00 E= 1.433900D+00
MO Center= 3.0D-02, 2.7D-01, -1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.639174 2 C s 43 -7.065157 2 C s
72 4.914640 3 C s 12 3.066945 1 C py
89 -2.991288 4 H s 129 2.442081 8 H s
83 -1.859487 3 C dxy 90 -1.799876 4 H s
69 1.776803 3 C px 25 -1.700826 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.445874D+00
MO Center= -7.8D-01, 4.6D-01, -1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.060665 1 C dyz 99 3.319120 5 H s
109 -2.689821 6 H s 13 -2.472246 1 C pz
57 -2.338053 2 C dyz 10 1.942517 1 C s
9 -1.529563 1 C pz 111 1.534784 6 H s
39 -1.516162 2 C s 107 -1.477544 5 H pz
Vector 84 Occ=0.000000D+00 E= 1.458121D+00
MO Center= 5.6D-01, -7.6D-02, 8.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.630002 2 C s 43 -4.490787 2 C s
44 -4.388308 2 C px 41 -4.282078 2 C py
72 4.095781 3 C s 10 -3.559883 1 C s
69 3.497466 3 C px 74 3.339468 3 C py
68 -3.041629 3 C s 140 -2.997927 9 H s
Vector 85 Occ=0.000000D+00 E= 1.487816D+00
MO Center= 3.9D-01, -2.2D-01, 7.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.139056 2 C s 68 -9.976263 3 C s
10 -9.111683 1 C s 72 6.043090 3 C s
85 4.320957 3 C dyy 6 4.293052 1 C s
43 -4.203107 2 C s 64 4.205840 3 C s
35 -3.942748 2 C s 29 3.863067 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.512250D+00
MO Center= 4.3D-01, -8.7D-01, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.023192 1 C s 68 7.165308 3 C s
43 -6.379102 2 C s 44 5.734794 2 C px
10 4.583631 1 C s 130 -3.891463 8 H s
39 -3.784665 2 C s 73 -2.830518 3 C px
121 -2.627169 7 H s 129 -2.556486 8 H s
Vector 87 Occ=0.000000D+00 E= 1.520325D+00
MO Center= -3.6D-01, 5.0D-02, 2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.337044 1 C dxz 55 2.737258 2 C dxz
99 2.595825 5 H s 109 -1.698791 6 H s
13 -1.660200 1 C pz 86 -1.572051 3 C dyz
100 1.496312 5 H s 107 -1.479684 5 H pz
43 -1.353061 2 C s 72 1.251567 3 C s
Vector 88 Occ=0.000000D+00 E= 1.531084D+00
MO Center= 3.7D-01, 2.0D-02, 1.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.939856 2 C s 14 10.263072 1 C s
39 8.832261 2 C s 10 6.964833 1 C s
44 4.987219 2 C px 73 -4.165662 3 C px
72 3.644023 3 C s 45 3.133693 2 C py
120 -3.069148 7 H s 40 2.491009 2 C px
Vector 89 Occ=0.000000D+00 E= 1.553775D+00
MO Center= -6.8D-01, -4.7D-02, -7.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.968284 1 C s 14 6.280997 1 C s
39 -4.716737 2 C s 43 -3.176995 2 C s
110 -3.080466 6 H s 100 -2.984839 5 H s
73 2.558428 3 C px 120 2.523297 7 H s
45 -2.353688 2 C py 24 -2.200316 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.617806D+00
MO Center= -3.3D-01, 6.9D-03, -3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.733148 2 C s 43 -6.027412 2 C s
14 5.841703 1 C s 6 5.720897 1 C s
68 -5.443261 3 C s 10 -5.184674 1 C s
27 3.891452 1 C dyy 89 -3.767411 4 H s
29 3.498972 1 C dzz 139 3.297377 9 H s
Vector 91 Occ=0.000000D+00 E= 1.691213D+00
MO Center= -4.0D-01, 2.5D-01, -3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.117317 1 C s 68 5.913370 3 C s
72 -4.814890 3 C s 54 4.604369 2 C dxy
6 4.187394 1 C s 25 3.559442 1 C dxy
10 -3.525780 1 C s 27 3.323388 1 C dyy
56 -2.530681 2 C dyy 24 2.492260 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.894568D+00
MO Center= 1.9D-01, -1.4D-01, 3.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.792914 7 H s 56 -7.844892 2 C dyy
82 7.140279 3 C dxx 139 -6.808471 9 H s
54 -6.645993 2 C dxy 39 5.523540 2 C s
35 -4.801538 2 C s 68 -4.563257 3 C s
10 -4.445805 1 C s 64 3.413641 3 C s
Vector 93 Occ=0.000000D+00 E= 1.967091D+00
MO Center= 4.9D-01, -3.1D-02, 5.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.574017 2 C dxx 129 6.478108 8 H s
64 -6.204529 3 C s 85 -5.933505 3 C dyy
43 5.701039 2 C s 6 -5.247209 1 C s
82 -4.892639 3 C dxx 10 4.796281 1 C s
14 -4.697068 1 C s 35 4.445164 2 C s
Vector 94 Occ=0.000000D+00 E= 2.595309D+00
MO Center= -1.1D+00, 2.1D-02, -1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.729369 6 H s 99 -2.474919 5 H s
13 1.696470 1 C pz 17 -1.239989 1 C pz
108 -1.075239 6 H s 98 0.994734 5 H s
111 -0.960504 6 H s 101 0.797370 5 H s
9 0.787417 1 C pz 117 0.654759 6 H pz
Vector 95 Occ=0.000000D+00 E= 2.670379D+00
MO Center= -1.1D+00, 7.5D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.208366 2 C s 72 -4.818700 3 C s
89 -4.048823 4 H s 14 -3.087618 1 C s
12 2.160505 1 C py 39 -2.108423 2 C s
91 1.443048 4 H s 45 -1.417711 2 C py
88 1.344040 4 H s 16 -1.322589 1 C py
Vector 96 Occ=0.000000D+00 E= 2.721791D+00
MO Center= 2.3D-01, -2.5D-01, 6.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.768129 7 H s 129 -3.629748 8 H s
10 -3.342088 1 C s 14 3.262459 1 C s
39 2.372315 2 C s 72 -2.287798 3 C s
64 1.908263 3 C s 35 -1.886342 2 C s
56 -1.710383 2 C dyy 82 1.506251 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.767893D+00
MO Center= 5.6D-01, -5.4D-02, 5.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.206107 2 C pz 67 1.069617 3 C pz
34 -0.952926 2 C pz 26 -0.873514 1 C dxz
63 -0.858174 3 C pz 55 -0.499279 2 C dxz
14 0.434783 1 C s 43 -0.420623 2 C s
111 0.415820 6 H s 42 -0.392920 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.834302D+00
MO Center= 1.4D+00, -3.5D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.074350 3 C s 139 5.065696 9 H s
43 -4.776161 2 C s 64 -2.591693 3 C s
45 2.247923 2 C py 129 2.197047 8 H s
85 -2.172160 3 C dyy 119 2.071966 7 H s
41 -1.894739 2 C py 145 -1.816850 9 H px
Vector 99 Occ=0.000000D+00 E= 2.885301D+00
MO Center= 5.5D-01, -2.9D-01, 6.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -1.247104 3 C pz 38 1.215943 2 C pz
109 1.209434 6 H s 99 -1.039511 5 H s
63 0.879745 3 C pz 13 0.842662 1 C pz
34 -0.837955 2 C pz 86 -0.663656 3 C dyz
9 0.564142 1 C pz 17 -0.561899 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.962798D+00
MO Center= 3.0D-01, -2.5D-01, 4.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.674199 1 C s 43 -4.038097 2 C s
129 3.689612 8 H s 39 3.656761 2 C s
69 3.216350 3 C px 41 -2.829244 2 C py
40 -2.681146 2 C px 89 2.207084 4 H s
10 -1.965738 1 C s 72 1.841167 3 C s
Vector 101 Occ=0.000000D+00 E= 3.057653D+00
MO Center= -6.4D-01, 6.9D-02, -4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.189156 1 C s 99 -4.185141 5 H s
109 -4.117525 6 H s 14 -3.709245 1 C s
89 -3.558674 4 H s 119 3.187952 7 H s
35 -2.782644 2 C s 39 2.791639 2 C s
64 2.693047 3 C s 68 -2.703300 3 C s
Vector 102 Occ=0.000000D+00 E= 3.088779D+00
MO Center= 8.6D-02, -1.2D-01, -2.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.907490 6 H s 13 1.331488 1 C pz
99 -1.031475 5 H s 78 1.022416 3 C dxz
51 0.918303 2 C dyz 28 -0.684617 1 C dyz
9 0.658929 1 C pz 57 -0.611419 2 C dyz
84 -0.596612 3 C dxz 22 0.564538 1 C dyz
Vector 103 Occ=0.000000D+00 E= 3.145169D+00
MO Center= -4.1D-01, 9.6D-02, -2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.086323 7 H s 39 2.442250 2 C s
35 -2.363304 2 C s 72 2.358702 3 C s
43 -2.335250 2 C s 10 -2.306805 1 C s
99 -2.250588 5 H s 109 -2.130990 6 H s
85 2.069256 3 C dyy 64 1.950507 3 C s
Vector 104 Occ=0.000000D+00 E= 3.166259D+00
MO Center= 6.9D-01, -4.4D-01, 1.1D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.464734 5 H s 80 1.188098 3 C dyz
13 -1.082705 1 C pz 26 0.985354 1 C dxz
49 0.869637 2 C dxz 119 -0.751315 7 H s
35 0.727971 2 C s 78 0.724899 3 C dxz
109 -0.693215 6 H s 9 -0.652906 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.173212D+00
MO Center= 1.7D-01, -2.6D-02, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.658557 1 C s 53 2.194897 2 C dxx
35 2.014720 2 C s 119 -1.825374 7 H s
85 -1.654647 3 C dyy 70 -1.626904 3 C py
40 1.443695 2 C px 89 1.285281 4 H s
39 -1.147119 2 C s 139 1.114379 9 H s
Vector 106 Occ=0.000000D+00 E= 3.192574D+00
MO Center= 4.1D-01, -4.2D-02, 4.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.246895 3 C s 64 -2.558091 3 C s
119 -2.317032 7 H s 139 1.972777 9 H s
82 -1.869711 3 C dxx 10 1.660924 1 C s
69 -1.435816 3 C px 87 -1.347137 3 C dzz
89 -1.343471 4 H s 54 -1.322018 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.214995D+00
MO Center= -7.6D-01, 1.3D-01, -9.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.627601 6 H s 26 1.580899 1 C dxz
28 1.237885 1 C dyz 20 -1.096124 1 C dxz
57 -0.829733 2 C dyz 99 0.823627 5 H s
68 -0.727147 3 C s 22 -0.617583 1 C dyz
51 0.594153 2 C dyz 80 -0.573740 3 C dyz
Vector 108 Occ=0.000000D+00 E= 3.320439D+00
MO Center= 6.2D-02, 2.2D-01, -7.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.183181 2 C s 40 -1.754918 2 C px
10 -1.582131 1 C s 119 1.493431 7 H s
72 -1.204472 3 C s 69 1.188438 3 C px
83 1.054140 3 C dxy 68 -0.943891 3 C s
11 -0.915156 1 C px 27 0.918100 1 C dyy
Vector 109 Occ=0.000000D+00 E= 3.381360D+00
MO Center= 5.0D-01, 8.0D-02, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.795219 1 C s 40 3.306483 2 C px
39 -3.239429 2 C s 85 -2.154133 3 C dyy
72 2.056232 3 C s 73 -1.838454 3 C px
83 -1.846195 3 C dxy 69 -1.807152 3 C px
45 1.706847 2 C py 14 1.682858 1 C s
Vector 110 Occ=0.000000D+00 E= 3.404679D+00
MO Center= -1.2D-01, 5.5D-02, 9.5D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.950253 1 C s 49 -0.951871 2 C dxz
26 -0.888019 1 C dxz 78 0.820855 3 C dxz
84 -0.811879 3 C dxz 28 0.763654 1 C dyz
55 0.742462 2 C dxz 22 -0.683839 1 C dyz
9 0.648301 1 C pz 40 0.638612 2 C px
Vector 111 Occ=0.000000D+00 E= 3.424388D+00
MO Center= 2.4D-01, -2.2D-01, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.875911 1 C s 72 5.651855 3 C s
68 -5.009916 3 C s 43 -4.522554 2 C s
40 3.457845 2 C px 11 2.839367 1 C px
6 -2.165756 1 C s 70 -1.738932 3 C py
27 -1.690722 1 C dyy 29 -1.599905 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.517874D+00
MO Center= -7.5D-01, 3.3D-01, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.164731 3 C s 39 -3.369043 2 C s
41 3.073131 2 C py 139 -2.563342 9 H s
25 -2.236752 1 C dxy 72 -1.913148 3 C s
99 1.802792 5 H s 129 -1.731953 8 H s
43 1.683715 2 C s 109 1.642826 6 H s
Vector 113 Occ=0.000000D+00 E= 3.558711D+00
MO Center= -4.6D-01, 1.9D-01, -7.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.174153 1 C pz 28 -2.099779 1 C dyz
109 1.967447 6 H s 9 1.750605 1 C pz
99 -1.704451 5 H s 55 1.396443 2 C dxz
89 1.362745 4 H s 27 -1.131431 1 C dyy
129 -1.119391 8 H s 14 1.061442 1 C s
Vector 114 Occ=0.000000D+00 E= 3.573592D+00
MO Center= -6.2D-01, 3.0D-01, -8.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.644179 1 C pz 99 -2.497328 5 H s
109 2.216200 6 H s 26 -2.009429 1 C dxz
13 1.291873 1 C pz 107 1.058739 5 H pz
5 -1.037112 1 C pz 116 0.811939 6 H py
117 0.813434 6 H pz 28 -0.776806 1 C dyz
Vector 115 Occ=0.000000D+00 E= 3.591060D+00
MO Center= 6.0D-01, -3.5D-01, 6.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.652429 1 C s 129 -2.468645 8 H s
66 -2.176844 3 C py 44 2.066246 2 C px
39 1.926093 2 C s 6 -1.722686 1 C s
136 -1.451900 8 H py 70 -1.436653 3 C py
130 -1.352721 8 H s 53 1.297742 2 C dxx
Vector 116 Occ=0.000000D+00 E= 3.592821D+00
MO Center= -5.1D-01, 7.1D-02, -1.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.671041 2 C s 119 -2.621557 7 H s
89 -2.486784 4 H s 8 2.370189 1 C py
43 -2.315885 2 C s 12 2.246253 1 C py
35 2.041284 2 C s 54 1.811880 2 C dxy
56 1.710484 2 C dyy 68 -1.684425 3 C s
Vector 117 Occ=0.000000D+00 E= 3.667325D+00
MO Center= -2.0D-01, 2.8D-02, -5.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.769625 8 H s 64 4.549812 3 C s
53 -3.875352 2 C dxx 85 3.875514 3 C dyy
14 -3.633954 1 C s 43 3.285057 2 C s
119 3.223757 7 H s 139 -3.175180 9 H s
83 2.846009 3 C dxy 82 2.827315 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.670352D+00
MO Center= 2.8D-01, -5.2D-02, 6.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.629281 6 H s 28 -1.389171 1 C dyz
57 1.283302 2 C dyz 9 1.181126 1 C pz
99 -1.161941 5 H s 51 -1.042594 2 C dyz
55 -1.039004 2 C dxz 13 0.987050 1 C pz
49 0.977393 2 C dxz 86 0.966089 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.721750D+00
MO Center= -7.1D-02, 1.6D-01, -2.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.654436 7 H s 72 3.148755 3 C s
89 -3.049050 4 H s 54 -2.774753 2 C dxy
37 -2.733765 2 C py 43 -2.443458 2 C s
25 -1.942576 1 C dxy 139 1.856239 9 H s
64 -1.717661 3 C s 8 1.702535 1 C py
Vector 120 Occ=0.000000D+00 E= 3.782187D+00
MO Center= 1.5D-01, -1.7D-01, 7.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.901694 2 C dxy 139 2.777192 9 H s
83 -2.628743 3 C dxy 70 2.281874 3 C py
68 2.254075 3 C s 39 -2.088691 2 C s
65 -2.041816 3 C px 66 1.865989 3 C py
37 1.788234 2 C py 41 1.756148 2 C py
Vector 121 Occ=0.000000D+00 E= 3.802709D+00
MO Center= -1.4D+00, 3.6D-01, -2.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.129279 2 C s 14 -0.767492 1 C s
72 -0.725239 3 C s 94 -0.709182 4 H pz
129 -0.661695 8 H s 56 0.634997 2 C dyy
83 0.613718 3 C dxy 103 0.602581 5 H py
113 -0.584213 6 H py 119 -0.546331 7 H s
Vector 122 Occ=0.000000D+00 E= 3.837033D+00
MO Center= 3.8D-01, -9.4D-03, 2.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.373069 9 H s 82 -3.286103 3 C dxx
56 3.234318 2 C dyy 119 -2.839960 7 H s
6 2.240298 1 C s 14 -1.981367 1 C s
29 1.817930 1 C dzz 99 -1.625671 5 H s
44 -1.581050 2 C px 65 -1.585184 3 C px
Vector 123 Occ=0.000000D+00 E= 3.935825D+00
MO Center= 7.9D-01, -4.0D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.968930 3 C s 65 0.789424 3 C px
39 -0.729417 2 C s 139 -0.687368 9 H s
14 -0.678925 1 C s 10 -0.655394 1 C s
56 0.637036 2 C dyy 53 -0.601812 2 C dxx
6 0.545450 1 C s 144 0.532895 9 H pz
Vector 124 Occ=0.000000D+00 E= 3.938275D+00
MO Center= 8.3D-01, -4.1D-01, 9.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.974561 1 C s 43 -0.857679 2 C s
68 -0.847101 3 C s 10 0.798676 1 C s
65 -0.767973 3 C px 139 0.749047 9 H s
39 0.595754 2 C s 143 0.568561 9 H py
55 0.559825 2 C dxz 57 0.535035 2 C dyz
Vector 125 Occ=0.000000D+00 E= 3.946612D+00
MO Center= -1.2D+00, 3.1D-02, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.933636 1 C dxz 112 -0.748517 6 H px
9 -0.705464 1 C pz 102 0.659232 5 H px
109 -0.571736 6 H s 107 -0.554332 5 H pz
20 -0.548047 1 C dxz 115 0.502562 6 H px
99 0.459572 5 H s 105 -0.443686 5 H px
Vector 126 Occ=0.000000D+00 E= 3.993247D+00
MO Center= 1.2D+00, -1.1D+00, 1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.894720 3 C dxz 78 0.887092 3 C dxz
134 0.766356 8 H pz 144 -0.737248 9 H pz
137 -0.679847 8 H pz 147 0.653391 9 H pz
86 -0.643160 3 C dyz 80 0.631795 3 C dyz
55 0.266000 2 C dxz 13 -0.171414 1 C pz
Vector 127 Occ=0.000000D+00 E= 4.018977D+00
MO Center= 8.1D-01, 2.5D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.849386 7 H pz 57 0.820176 2 C dyz
127 -0.788185 7 H pz 51 -0.730169 2 C dyz
144 -0.539658 9 H pz 147 0.502337 9 H pz
84 -0.468745 3 C dxz 134 -0.467870 8 H pz
42 0.447106 2 C pz 13 -0.428897 1 C pz
Vector 128 Occ=0.000000D+00 E= 4.046492D+00
MO Center= -7.3D-01, 3.1D-01, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.038760 1 C s 39 -3.091989 2 C s
68 2.187569 3 C s 72 -1.689227 3 C s
36 -1.426752 2 C px 119 1.418244 7 H s
139 -1.384169 9 H s 7 -1.326132 1 C px
11 -1.329036 1 C px 43 -1.324825 2 C s
Vector 129 Occ=0.000000D+00 E= 4.074832D+00
MO Center= -5.8D-01, 4.5D-02, -7.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.148208 3 C s 43 2.874167 2 C s
39 -2.070537 2 C s 45 -1.353571 2 C py
83 1.242425 3 C dxy 6 1.046933 1 C s
56 0.941471 2 C dyy 53 -0.829317 2 C dxx
82 -0.794786 3 C dxx 70 0.773530 3 C py
Vector 130 Occ=0.000000D+00 E= 4.113335D+00
MO Center= -1.4D+00, 7.5D-01, -2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.068410 1 C pz 94 0.934479 4 H pz
97 -0.918012 4 H pz 28 0.901552 1 C dyz
22 -0.598305 1 C dyz 9 -0.545252 1 C pz
20 0.490528 1 C dxz 113 -0.448093 6 H py
117 -0.448066 6 H pz 42 -0.433849 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.121872D+00
MO Center= -2.5D-02, 4.3D-01, -2.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.467925 1 C s 40 2.283015 2 C px
72 2.132805 3 C s 39 -1.821199 2 C s
43 -1.599848 2 C s 119 -1.534709 7 H s
27 -1.505220 1 C dyy 54 -1.458659 2 C dxy
35 1.415732 2 C s 89 1.313711 4 H s
Vector 132 Occ=0.000000D+00 E= 4.162380D+00
MO Center= -5.2D-01, 1.6D-01, 2.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.837137 3 C dyy 129 1.815649 8 H s
53 1.753746 2 C dxx 12 1.300265 1 C py
54 -1.288007 2 C dxy 119 1.183730 7 H s
83 -1.145876 3 C dxy 56 -1.120842 2 C dyy
64 -1.083902 3 C s 6 -1.004881 1 C s
Vector 133 Occ=0.000000D+00 E= 4.238184D+00
MO Center= 1.9D-01, 4.8D-01, -1.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.770229 3 C s 10 -3.074573 1 C s
41 3.087677 2 C py 39 -2.589412 2 C s
72 -2.384072 3 C s 40 -2.347628 2 C px
70 1.870173 3 C py 43 1.815344 2 C s
85 -1.364140 3 C dyy 11 -1.350747 1 C px
Vector 134 Occ=0.000000D+00 E= 4.289922D+00
MO Center= -5.3D-01, -3.9D-01, 1.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.100151 2 C s 68 -3.615814 3 C s
10 -2.891674 1 C s 72 1.976133 3 C s
35 -1.866263 2 C s 119 1.831556 7 H s
43 -1.808734 2 C s 82 1.736963 3 C dxx
56 -1.710912 2 C dyy 64 1.576372 3 C s
Vector 135 Occ=0.000000D+00 E= 4.439972D+00
MO Center= -5.9D-02, -3.2D-02, 4.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.064935 2 C s 139 3.079548 9 H s
68 -2.537621 3 C s 43 -2.473062 2 C s
14 2.374523 1 C s 82 -2.344704 3 C dxx
119 -1.936797 7 H s 129 1.658181 8 H s
54 1.644591 2 C dxy 145 -1.342286 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641346D+00
MO Center= 7.1D-01, -3.7D-01, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.399429 1 C s 43 -3.644306 2 C s
68 2.548146 3 C s 129 -2.377867 8 H s
44 1.935508 2 C px 85 1.844551 3 C dyy
53 -1.828719 2 C dxx 35 -1.674583 2 C s
139 -1.679762 9 H s 6 1.435747 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903249D+00
MO Center= 6.5D-02, 3.0D-01, 1.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.024260 2 C dxx 139 1.773567 9 H s
6 -1.753071 1 C s 7 -1.641337 1 C px
14 -1.642992 1 C s 24 -1.494998 1 C dxx
36 -1.397934 2 C px 10 1.365866 1 C s
64 -1.345582 3 C s 82 -1.333109 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.057409D+00
MO Center= -1.4D+00, 9.7D-02, -6.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.450282 1 C pz 22 -1.074038 1 C dyz
20 -1.037661 1 C dxz 99 -0.960104 5 H s
109 0.850190 6 H s 104 0.787535 5 H pz
114 0.658848 6 H pz 72 0.648390 3 C s
43 -0.591988 2 C s 100 0.561028 5 H s
Vector 139 Occ=0.000000D+00 E= 5.083175D+00
MO Center= 2.9D-01, -5.8D-01, 5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.671091 2 C s 73 1.837627 3 C px
72 -1.773269 3 C s 119 1.707522 7 H s
44 -1.691417 2 C px 14 -1.553013 1 C s
66 -1.261090 3 C py 45 -1.250395 2 C py
130 1.216915 8 H s 56 -1.023106 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.136483D+00
MO Center= -7.8D-01, 4.2D-01, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.071693 2 C dxy 72 -1.709756 3 C s
43 1.564464 2 C s 8 1.463314 1 C py
44 1.115546 2 C px 89 -1.064874 4 H s
66 1.023192 3 C py 74 -0.900386 3 C py
93 0.884545 4 H py 19 -0.776119 1 C dxy
Vector 141 Occ=0.000000D+00 E= 5.191917D+00
MO Center= 8.9D-01, -9.2D-03, 8.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.423334 2 C py 66 2.165163 3 C py
43 -2.128902 2 C s 83 -1.961621 3 C dxy
65 -1.824620 3 C px 54 1.597618 2 C dxy
35 -1.447260 2 C s 39 1.370975 2 C s
72 1.315308 3 C s 129 1.251620 8 H s
Vector 142 Occ=0.000000D+00 E= 8.651345D+00
MO Center= 6.9D-01, -2.1D-01, 8.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.320872 3 C s 39 4.639906 2 C s
35 4.475660 2 C s 43 -4.328732 2 C s
68 3.373971 3 C s 14 2.875492 1 C s
76 -2.279111 3 C dxx 79 -2.255696 3 C dyy
81 -2.261280 3 C dzz 47 -2.231621 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.815247D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.149095 1 C s 6 6.551567 1 C s
21 -3.147800 1 C dyy 23 -3.156631 1 C dzz
18 -3.117208 1 C dxx 43 -2.742793 2 C s
27 -2.534403 1 C dyy 29 -2.434440 1 C dzz
24 -2.412668 1 C dxx 14 1.899603 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954801D+00
MO Center= 6.1D-01, -1.5D-01, 6.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.875087 2 C s 68 -5.891867 3 C s
35 4.354541 2 C s 64 -4.280221 3 C s
72 3.276168 3 C s 43 -3.136770 2 C s
10 -2.716953 1 C s 50 -2.299530 2 C dyy
52 -2.288216 2 C dzz 47 -2.253682 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463522D+01
MO Center= 6.7D-01, -2.3D-01, 8.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.145870 2 C s 43 -5.170118 2 C s
64 4.905452 3 C s 68 4.477914 3 C s
35 3.574537 2 C s 14 3.459427 1 C s
60 -3.244585 3 C s 31 -2.936230 2 C s
53 -2.055318 2 C dxx 56 -2.034766 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.533038D+01
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.697412 1 C s 6 5.819908 1 C s
2 -4.469415 1 C s 27 -2.834876 1 C dyy
23 -2.743152 1 C dzz 21 -2.724627 1 C dyy
18 -2.693145 1 C dxx 24 -2.673974 1 C dxx
29 -2.614826 1 C dzz 1 2.509647 1 C s
Vector 147 Occ=0.000000D+00 E= 3.564726D+01
MO Center= 6.5D-01, -1.5D-01, 7.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.379201 2 C s 68 -7.004507 3 C s
43 -4.695663 2 C s 72 4.427701 3 C s
35 4.161328 2 C s 64 -3.802859 3 C s
31 -3.401462 2 C s 60 3.073530 3 C s
53 -2.420233 2 C dxx 58 -2.339543 2 C dzz
center of mass
--------------
x = 0.05173882 y = -0.00316314 z = 0.00389007
moments of inertia (a.u.)
------------------
69.483422725020 59.679960159658 -19.212419108226
59.679960159658 165.221970675505 9.740002113048
-19.212419108226 9.740002113048 218.313794606114
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.146458 -0.073229 -0.073229 -0.000000
1 0 1 0 0.067089 0.033544 0.033544 -0.000000
1 0 0 1 -0.009938 -0.004969 -0.004969 0.000000
2 2 0 0 -14.641438 -58.053311 -58.053311 101.465184
2 1 1 0 0.044721 17.835403 17.835403 -35.626085
2 1 0 1 0.181184 -5.910298 -5.910298 12.001779
2 0 2 0 -14.250550 -28.845429 -28.845429 43.440309
2 0 1 1 -0.117406 2.982349 2.982349 -6.082105
2 0 0 2 -16.343973 -11.760480 -11.760480 7.176987
Task times cpu: 17.5s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17375213 0.38152121 -0.14519671
2 C 6.0000 0.31665288 0.35156021 0.00400529
3 C 6.0000 1.05049888 -0.74458279 0.15560629
4 H 1.0000 -1.54251613 1.40648121 -0.22731271
5 H 1.0000 -1.66057613 -0.05674579 0.72988929
6 H 1.0000 -1.49883213 -0.17124579 -1.02625071
7 H 1.0000 0.81612988 1.31573821 -0.00681171
8 H 1.0000 0.60071588 -1.72996679 0.17490729
9 H 1.0000 2.12468088 -0.69525279 0.26908929
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8555839295
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22838
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53989
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62063
18 Bend 4 1 6 108.32884
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 178.41781
24 Torsion 3 2 1 5 59.99784
25 Torsion 3 2 1 6 -60.51676
26 Torsion 4 1 2 7 -1.02416
27 Torsion 5 1 2 7 -119.44412
28 Torsion 6 1 2 7 120.04127
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17375213 0.38152121 -0.14519671
C 0.31665288 0.35156021 0.00400529
C 1.05049888 -0.74458279 0.15560629
H -1.54251613 1.40648121 -0.22731271
H -1.66057613 -0.05674579 0.72988929
H -1.49883213 -0.17124579 -1.02625071
H 0.81612988 1.31573821 -0.00681171
H 0.60071588 -1.72996679 0.17490729
H 2.12468088 -0.69525279 0.26908929
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 210.6
Time prior to 1st pass: 210.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9482273793 -1.89D+02 4.37D-04 8.12D-03 214.7
d= 0,ls=0.0,diis 2 -117.9497701992 -1.54D-03 5.96D-05 5.54D-05 218.9
d= 0,ls=0.0,diis 3 -117.9497865859 -1.64D-05 1.16D-05 1.80D-06 223.2
d= 0,ls=0.0,diis 4 -117.9497864134 1.72D-07 5.90D-06 3.39D-06 227.4
Total DFT energy = -117.949786413447
One electron energy = -297.133937374381
Coulomb energy = 126.838692648539
Exchange-Corr. energy = -18.510125617119
Nuclear repulsion energy = 70.855583929514
Numeric. integr. density = 24.000001936945
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017820D+01
MO Center= 3.2D-01, 3.5D-01, 4.1D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564824 2 C s 31 0.452874 2 C s
39 0.069524 2 C s 43 -0.047908 2 C s
35 0.029968 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016842D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565125 1 C s 2 0.452961 1 C s
10 0.059836 1 C s 6 0.034999 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016244D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564844 3 C s 60 0.452933 3 C s
68 0.058578 3 C s 64 0.036466 3 C s
Vector 4 Occ=2.000000D+00 E=-7.906860D-01
MO Center= 8.0D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343624 2 C s 64 0.256619 3 C s
6 0.254224 1 C s 39 0.137503 2 C s
31 -0.128631 2 C s 60 -0.096684 3 C s
68 0.096814 3 C s 2 -0.093494 1 C s
30 -0.086623 2 C s 10 0.083706 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894190D-01
MO Center= -2.6D-01, 5.0D-03, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340846 1 C s 64 -0.308049 3 C s
10 0.149914 1 C s 2 -0.126032 1 C s
68 -0.114762 3 C s 36 -0.111749 2 C px
60 0.110614 3 C s 89 0.087625 4 H s
1 -0.084090 1 C s 32 -0.080051 2 C px
Vector 6 Occ=2.000000D+00 E=-5.570003D-01
MO Center= 3.8D-01, -7.4D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301631 2 C s 64 -0.233311 3 C s
119 0.137880 7 H s 39 0.134168 2 C s
6 -0.129829 1 C s 129 -0.116442 8 H s
66 0.115565 3 C py 118 0.114313 7 H s
68 -0.108893 3 C s 31 -0.101864 2 C s
Vector 7 Occ=2.000000D+00 E=-4.704585D-01
MO Center= 4.7D-01, 7.6D-03, 5.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205303 3 C px 139 0.173352 9 H s
37 0.162478 2 C py 61 0.151303 3 C px
138 0.124923 9 H s 89 0.123473 4 H s
8 0.122755 1 C py 119 0.121622 7 H s
33 0.119749 2 C py 69 0.095720 3 C px
Vector 8 Occ=2.000000D+00 E=-4.278056D-01
MO Center= 1.2D-02, -3.3D-01, -4.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223350 3 C py 129 -0.182762 8 H s
36 0.171588 2 C px 62 0.164081 3 C py
7 -0.153252 1 C px 128 -0.125455 8 H s
32 0.120500 2 C px 37 -0.120545 2 C py
8 -0.117260 1 C py 70 0.113149 3 C py
Vector 9 Occ=2.000000D+00 E=-4.191012D-01
MO Center= -1.2D+00, 1.6D-01, -1.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.273670 1 C pz 99 0.199828 5 H s
5 0.195588 1 C pz 109 -0.191018 6 H s
13 0.166526 1 C pz 98 0.140613 5 H s
108 -0.134174 6 H s 38 0.108454 2 C pz
100 0.085255 5 H s 110 -0.082276 6 H s
Vector 10 Occ=2.000000D+00 E=-3.758812D-01
MO Center= -4.9D-01, 3.7D-01, -6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.218969 1 C py 89 0.216867 4 H s
65 -0.159829 3 C px 4 0.156205 1 C py
88 0.156305 4 H s 12 0.147999 1 C py
139 -0.124816 9 H s 37 -0.118803 2 C py
61 -0.117337 3 C px 90 0.116406 4 H s
Vector 11 Occ=2.000000D+00 E=-3.473935D-01
MO Center= 2.8D-01, 1.8D-02, 2.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.186226 7 H s 7 0.170168 1 C px
36 -0.161176 2 C px 129 -0.141952 8 H s
37 -0.136115 2 C py 118 -0.134164 7 H s
139 0.130383 9 H s 3 0.117414 1 C px
66 0.115000 3 C py 32 -0.110979 2 C px
Vector 12 Occ=2.000000D+00 E=-2.613886D-01
MO Center= 5.3D-01, -2.2D-01, 6.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275179 3 C pz 38 0.253354 2 C pz
71 0.235529 3 C pz 42 0.215508 2 C pz
63 0.183038 3 C pz 34 0.167813 2 C pz
99 -0.087696 5 H s 9 -0.085532 1 C pz
109 0.085303 6 H s 100 -0.070444 5 H s
Vector 13 Occ=0.000000D+00 E=-7.122032D-03
MO Center= 4.0D-01, -3.6D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.787609 5 H s 75 0.659382 3 C pz
111 -0.648653 6 H s 46 -0.643366 2 C pz
14 -0.446336 1 C s 42 -0.383212 2 C pz
71 0.345499 3 C pz 100 0.283179 5 H s
38 -0.258619 2 C pz 17 -0.238374 1 C pz
Vector 14 Occ=0.000000D+00 E=-4.485315D-03
MO Center= -6.0D-01, 4.4D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.811167 1 C s 43 -3.814042 2 C s
72 2.674405 3 C s 44 1.661062 2 C px
121 -1.404249 7 H s 131 -1.114072 8 H s
45 1.092180 2 C py 91 -1.084487 4 H s
111 -1.000782 6 H s 101 -0.917841 5 H s
Vector 15 Occ=0.000000D+00 E= 1.512194D-02
MO Center= 4.9D-01, 4.9D-01, 1.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.459960 1 C s 121 2.690815 7 H s
72 -2.441761 3 C s 141 1.559047 9 H s
45 -1.471229 2 C py 43 -1.429288 2 C s
101 -1.216955 5 H s 111 -1.220999 6 H s
91 -0.593935 4 H s 131 -0.594582 8 H s
Vector 16 Occ=0.000000D+00 E= 1.713652D-02
MO Center= 4.5D-01, -5.8D-01, 9.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.201996 8 H s 91 -1.898529 4 H s
72 -1.858543 3 C s 141 1.610624 9 H s
121 -1.201195 7 H s 43 1.158600 2 C s
74 0.601398 3 C py 16 0.578307 1 C py
15 -0.509556 1 C px 45 0.510250 2 C py
Vector 17 Occ=0.000000D+00 E= 4.009860D-02
MO Center= -1.5D+00, -2.7D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -3.304743 6 H s 101 3.171883 5 H s
17 -1.288668 1 C pz 46 0.777566 2 C pz
43 0.683571 2 C s 72 -0.453478 3 C s
75 -0.379678 3 C pz 110 0.290526 6 H s
100 -0.278217 5 H s 14 -0.272199 1 C s
Vector 18 Occ=0.000000D+00 E= 4.561503D-02
MO Center= 8.9D-01, -4.6D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.144081 9 H s 43 5.516479 2 C s
131 -5.223044 8 H s 121 -4.806979 7 H s
73 -3.682444 3 C px 44 3.514214 2 C px
74 -3.159420 3 C py 72 -2.981857 3 C s
45 1.771105 2 C py 91 1.033716 4 H s
Vector 19 Occ=0.000000D+00 E= 5.021580D-02
MO Center= -8.4D-01, 3.2D-01, -1.6D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.899924 2 C s 72 -6.605517 3 C s
91 4.877282 4 H s 131 3.149087 8 H s
14 -3.079036 1 C s 101 -2.611564 5 H s
73 2.486909 3 C px 111 -2.410526 6 H s
16 -2.035563 1 C py 141 -1.399393 9 H s
Vector 20 Occ=0.000000D+00 E= 7.908294D-02
MO Center= -8.5D-01, -2.1D-01, -8.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.344145 3 C s 43 -7.163769 2 C s
45 4.016226 2 C py 16 -2.650938 1 C py
74 2.634982 3 C py 44 -2.262655 2 C px
15 -2.125997 1 C px 14 -1.978911 1 C s
131 1.414939 8 H s 101 -1.323189 5 H s
Vector 21 Occ=0.000000D+00 E= 8.761224D-02
MO Center= 5.5D-01, -2.5D-01, 7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.932391 6 H s 101 1.909931 5 H s
75 -0.882994 3 C pz 46 -0.719964 2 C pz
43 0.484682 2 C s 71 0.362491 3 C pz
14 -0.349258 1 C s 17 -0.350343 1 C pz
73 0.228903 3 C px 42 0.219338 2 C pz
Vector 22 Occ=0.000000D+00 E= 9.172871D-02
MO Center= 2.3D-02, 1.0D-01, 2.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.202246 2 C s 14 -18.122480 1 C s
72 -17.514532 3 C s 45 -8.134779 2 C py
121 7.363751 7 H s 73 6.376926 3 C px
44 -5.915712 2 C px 15 -5.664853 1 C px
141 -4.052992 9 H s 131 3.274595 8 H s
Vector 23 Occ=0.000000D+00 E= 1.122475D-01
MO Center= -7.6D-01, 5.6D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.127873 6 H s 101 -4.104623 5 H s
17 3.795916 1 C pz 43 1.399849 2 C s
72 -1.024222 3 C s 100 -0.840841 5 H s
110 0.818100 6 H s 75 -0.661676 3 C pz
14 -0.609300 1 C s 42 -0.489327 2 C pz
Vector 24 Occ=0.000000D+00 E= 1.132367D-01
MO Center= 3.2D-01, 5.0D-01, -1.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.651651 3 C s 45 4.874273 2 C py
44 -3.766390 2 C px 43 -3.136741 2 C s
131 -2.159926 8 H s 16 -2.056807 1 C py
68 1.429025 3 C s 14 -1.268262 1 C s
10 -1.218821 1 C s 121 -0.829377 7 H s
Vector 25 Occ=0.000000D+00 E= 1.237182D-01
MO Center= -9.3D-01, 4.2D-01, -8.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.104541 1 C s 91 -3.716502 4 H s
141 -2.735899 9 H s 101 -2.620214 5 H s
111 -2.518327 6 H s 44 2.463284 2 C px
72 1.742021 3 C s 15 -1.363770 1 C px
68 -1.368563 3 C s 39 -1.330639 2 C s
Vector 26 Occ=0.000000D+00 E= 1.362827D-01
MO Center= 4.4D-01, 6.8D-01, -2.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.283215 1 C s 72 -9.893201 3 C s
121 6.206362 7 H s 45 -5.549637 2 C py
43 -3.450207 2 C s 111 -2.214376 6 H s
141 2.139565 9 H s 101 -2.111604 5 H s
44 2.042725 2 C px 74 -2.044450 3 C py
Vector 27 Occ=0.000000D+00 E= 1.395483D-01
MO Center= 3.9D-01, 6.2D-02, -7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.792005 1 C pz 46 -4.199696 2 C pz
101 -3.773001 5 H s 14 -3.425470 1 C s
72 3.312579 3 C s 111 3.218149 6 H s
75 2.551920 3 C pz 91 1.939777 4 H s
141 -1.871756 9 H s 131 -1.719190 8 H s
Vector 28 Occ=0.000000D+00 E= 1.397633D-01
MO Center= 3.5D-01, -3.3D-01, 1.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.634041 1 C s 72 -9.715895 3 C s
44 4.723280 2 C px 91 -4.152314 4 H s
141 3.856345 9 H s 43 -3.757526 2 C s
16 3.516954 1 C py 131 2.925969 8 H s
73 -2.573637 3 C px 111 2.529449 6 H s
Vector 29 Occ=0.000000D+00 E= 1.431549D-01
MO Center= 5.0D-01, -7.2D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.136528 1 C s 72 -26.035563 3 C s
44 19.851434 2 C px 74 -11.501735 3 C py
15 9.786138 1 C px 131 -7.223388 8 H s
45 -5.535855 2 C py 101 2.699235 5 H s
46 2.543544 2 C pz 111 2.503520 6 H s
Vector 30 Occ=0.000000D+00 E= 1.588949D-01
MO Center= 1.1D+00, -6.3D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.801826 3 C px 141 -10.308583 9 H s
131 9.317276 8 H s 14 7.453613 1 C s
45 -6.653023 2 C py 121 6.463464 7 H s
72 -6.084841 3 C s 74 5.175613 3 C py
43 -5.073472 2 C s 44 -4.335106 2 C px
Vector 31 Occ=0.000000D+00 E= 1.708894D-01
MO Center= -2.1D-01, 3.9D-01, -5.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.298963 2 C s 72 -26.905547 3 C s
91 6.799519 4 H s 121 -5.828860 7 H s
44 5.591490 2 C px 74 -5.260913 3 C py
16 -4.324497 1 C py 73 3.678644 3 C px
111 -2.722505 6 H s 101 -2.630855 5 H s
Vector 32 Occ=0.000000D+00 E= 1.899988D-01
MO Center= -1.6D+00, -3.3D-01, -1.5D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -8.509974 3 C s 43 7.739620 2 C s
111 -3.710687 6 H s 101 3.626048 5 H s
45 -2.732784 2 C py 100 -2.279649 5 H s
110 2.145122 6 H s 13 1.870629 1 C pz
74 -1.836009 3 C py 17 -1.748856 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.968803D-01
MO Center= 1.8D-01, 2.8D-02, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.894458 3 C s 43 -33.335938 2 C s
45 13.352231 2 C py 74 9.201854 3 C py
44 -7.295806 2 C px 73 -5.329579 3 C px
121 -3.714410 7 H s 68 -3.088971 3 C s
39 2.945720 2 C s 91 -2.860511 4 H s
Vector 34 Occ=0.000000D+00 E= 2.140224D-01
MO Center= 6.8D-01, -2.2D-01, 4.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.083182 2 C s 14 -32.901042 1 C s
72 -29.889928 3 C s 44 -10.784202 2 C px
45 -9.659618 2 C py 15 -9.289786 1 C px
121 5.039390 7 H s 73 4.584416 3 C px
140 3.403414 9 H s 39 -3.342751 2 C s
Vector 35 Occ=0.000000D+00 E= 2.246361D-01
MO Center= -2.6D-01, 3.8D-01, -6.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.983969 2 C s 72 -20.947927 3 C s
73 8.036164 3 C px 45 -4.356523 2 C py
141 -4.000663 9 H s 16 -2.774442 1 C py
120 -2.747823 7 H s 74 -2.731437 3 C py
90 2.626650 4 H s 131 2.003563 8 H s
Vector 36 Occ=0.000000D+00 E= 2.571689D-01
MO Center= -4.9D-01, 1.4D-01, -5.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.199388 1 C s 44 16.118544 2 C px
43 -15.454159 2 C s 15 8.109376 1 C px
74 -6.390734 3 C py 121 -6.351005 7 H s
72 -6.147131 3 C s 73 -6.106940 3 C px
131 -5.970231 8 H s 141 4.959947 9 H s
Vector 37 Occ=0.000000D+00 E= 3.036542D-01
MO Center= -9.3D-01, 3.8D-01, -8.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.720718 1 C s 43 -17.743783 2 C s
10 7.458346 1 C s 73 6.538228 3 C px
121 6.285842 7 H s 45 -6.195230 2 C py
39 -5.945145 2 C s 141 -5.423075 9 H s
100 -5.111477 5 H s 110 -4.958249 6 H s
Vector 38 Occ=0.000000D+00 E= 3.464479D-01
MO Center= 2.7D-01, -1.3D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.633603 1 C s 44 15.082239 2 C px
43 -12.368869 2 C s 73 -11.126468 3 C px
131 -7.910749 8 H s 74 -7.839305 3 C py
45 6.819071 2 C py 141 6.470096 9 H s
10 6.062878 1 C s 121 -5.994768 7 H s
Vector 39 Occ=0.000000D+00 E= 3.568219D-01
MO Center= 3.8D-01, -6.2D-01, 7.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.791918 3 C s 43 -11.467745 2 C s
68 -9.123909 3 C s 39 7.732754 2 C s
44 -4.734852 2 C px 45 4.510934 2 C py
74 4.372601 3 C py 41 -4.333889 2 C py
70 -4.092511 3 C py 73 -3.884784 3 C px
Vector 40 Occ=0.000000D+00 E= 4.200017D-01
MO Center= 3.8D-01, 5.0D-01, -1.9D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.650185 3 C s 43 -8.165034 2 C s
45 7.062053 2 C py 73 -6.125610 3 C px
68 5.893524 3 C s 141 4.464702 9 H s
121 -3.891157 7 H s 10 -3.635506 1 C s
131 -2.830074 8 H s 64 -2.693370 3 C s
Vector 41 Occ=0.000000D+00 E= 4.336700D-01
MO Center= 4.4D-02, -9.7D-02, -1.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.872139 2 C s 14 -8.570006 1 C s
39 -6.876626 2 C s 68 -3.773660 3 C s
72 -3.771077 3 C s 35 3.043208 2 C s
15 -2.463398 1 C px 121 -2.176429 7 H s
56 1.815539 2 C dyy 73 -1.794520 3 C px
Vector 42 Occ=0.000000D+00 E= 4.393685D-01
MO Center= -5.0D-01, 1.3D-01, -3.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.786305 2 C s 72 -16.324420 3 C s
45 -6.242266 2 C py 10 -5.203051 1 C s
14 -4.877260 1 C s 74 -3.843788 3 C py
90 2.633878 4 H s 121 2.618364 7 H s
120 2.002207 7 H s 73 1.707235 3 C px
Vector 43 Occ=0.000000D+00 E= 4.439089D-01
MO Center= -6.9D-01, 2.0D-01, -9.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.388418 2 C s 72 -13.999518 3 C s
45 -5.582294 2 C py 10 -3.957305 1 C s
14 -3.550408 1 C s 74 -2.893253 3 C py
121 2.668318 7 H s 17 -2.341438 1 C pz
110 -2.205490 6 H s 73 2.154150 3 C px
Vector 44 Occ=0.000000D+00 E= 4.690133D-01
MO Center= -7.5D-01, 3.3D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.174369 1 C pz 43 2.123650 2 C s
101 -1.701720 5 H s 111 1.642455 6 H s
72 -1.346258 3 C s 13 -1.089839 1 C pz
14 -1.087431 1 C s 100 -0.668101 5 H s
99 0.652028 5 H s 109 -0.629392 6 H s
Vector 45 Occ=0.000000D+00 E= 4.976238D-01
MO Center= 5.5D-01, -7.0D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.447173 3 C s 43 -11.535687 2 C s
45 5.178691 2 C py 14 4.685233 1 C s
68 -4.033498 3 C s 10 3.723191 1 C s
140 -2.943789 9 H s 16 -2.862674 1 C py
131 -2.402351 8 H s 141 -2.119883 9 H s
Vector 46 Occ=0.000000D+00 E= 5.338269D-01
MO Center= 7.5D-01, -1.8D-02, 7.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.297633 2 C s 13 1.633496 1 C pz
14 -1.519100 1 C s 10 -1.161240 1 C s
42 -1.114563 2 C pz 72 -0.961679 3 C s
17 -0.919010 1 C pz 46 0.867677 2 C pz
110 0.860979 6 H s 71 -0.829562 3 C pz
Vector 47 Occ=0.000000D+00 E= 5.356176D-01
MO Center= 2.3D-01, -1.3D-01, 2.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.543874 2 C s 14 -11.435607 1 C s
10 -9.535940 1 C s 72 -8.320814 3 C s
120 -3.623375 7 H s 130 3.107199 8 H s
121 -3.015891 7 H s 6 2.845897 1 C s
39 2.415590 2 C s 91 2.212147 4 H s
Vector 48 Occ=0.000000D+00 E= 5.477171D-01
MO Center= 8.5D-01, -7.1D-01, 1.4D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.362110 3 C s 72 -11.253181 3 C s
43 6.162618 2 C s 14 4.318997 1 C s
64 -4.038292 3 C s 39 -3.367427 2 C s
140 -2.909054 9 H s 44 2.340673 2 C px
85 -2.282770 3 C dyy 73 2.091848 3 C px
Vector 49 Occ=0.000000D+00 E= 5.568128D-01
MO Center= -1.7D+00, -3.5D-02, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.760035 1 C s 43 -8.903707 2 C s
14 5.793028 1 C s 6 -4.988165 1 C s
72 4.315064 3 C s 110 -3.383590 6 H s
68 -3.348018 3 C s 100 -3.351841 5 H s
24 -3.036023 1 C dxx 27 -2.722434 1 C dyy
Vector 50 Occ=0.000000D+00 E= 5.587355D-01
MO Center= 8.6D-01, 5.0D-01, 6.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.495437 2 C s 39 11.081708 2 C s
72 8.778501 3 C s 68 -3.390902 3 C s
35 -3.096127 2 C s 10 -3.006614 1 C s
120 -2.880165 7 H s 73 -2.353701 3 C px
131 -2.298286 8 H s 69 2.153189 3 C px
Vector 51 Occ=0.000000D+00 E= 5.715922D-01
MO Center= -8.6D-01, 7.2D-01, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.635946 1 C s 68 7.294400 3 C s
43 -6.292340 2 C s 44 5.814858 2 C px
10 5.438912 1 C s 90 -3.903263 4 H s
39 -3.502084 2 C s 12 3.378041 1 C py
91 3.281956 4 H s 15 2.834562 1 C px
Vector 52 Occ=0.000000D+00 E= 5.720712D-01
MO Center= -1.0D+00, -7.3D-02, -9.0D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.605987 1 C pz 101 3.102625 5 H s
111 -2.531356 6 H s 14 -2.514536 1 C s
100 -2.387579 5 H s 110 2.336775 6 H s
68 -1.984144 3 C s 17 -1.754584 1 C pz
44 -1.479387 2 C px 10 -1.205542 1 C s
Vector 53 Occ=0.000000D+00 E= 6.001468D-01
MO Center= 6.7D-01, -2.5D-01, 9.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.987004 2 C pz 46 -1.797902 2 C pz
71 -1.790519 3 C pz 75 1.364516 3 C pz
17 1.135594 1 C pz 101 -0.694696 5 H s
111 0.694911 6 H s 38 -0.621299 2 C pz
13 -0.612518 1 C pz 67 0.601652 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.069518D-01
MO Center= -2.9D-01, 2.2D-01, -7.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.920272 2 C s 39 17.101858 2 C s
10 -14.106490 1 C s 72 10.826395 3 C s
44 5.829939 2 C px 14 5.348430 1 C s
45 4.652243 2 C py 35 -4.328123 2 C s
40 -4.271592 2 C px 11 -3.958372 1 C px
Vector 55 Occ=0.000000D+00 E= 6.296800D-01
MO Center= 5.2D-01, -4.1D-01, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.677774 1 C pz 111 -0.937019 6 H s
100 -0.841655 5 H s 101 0.820694 5 H s
17 -0.638845 1 C pz 110 0.614472 6 H s
109 0.594653 6 H s 99 -0.570795 5 H s
10 0.522967 1 C s 137 -0.504473 8 H pz
Vector 56 Occ=0.000000D+00 E= 6.859180D-01
MO Center= 7.4D-01, -9.9D-02, 8.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.868102 3 C px 44 -7.659941 2 C px
45 -6.741726 2 C py 120 6.085056 7 H s
10 -5.926128 1 C s 130 5.295390 8 H s
121 5.142925 7 H s 140 -5.119653 9 H s
141 -5.050399 9 H s 40 -4.651932 2 C px
Vector 57 Occ=0.000000D+00 E= 6.887450D-01
MO Center= -7.7D-01, 2.9D-01, -7.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.931354 1 C s 43 -21.991367 2 C s
44 9.469377 2 C px 39 7.813105 2 C s
15 5.307484 1 C px 10 -4.374851 1 C s
72 3.563121 3 C s 73 -3.270364 3 C px
100 -3.072370 5 H s 110 -3.006049 6 H s
Vector 58 Occ=0.000000D+00 E= 6.980195D-01
MO Center= 4.5D-01, -1.0D-01, 2.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.411946 1 C s 43 -1.164902 2 C s
42 -0.654283 2 C pz 44 0.538273 2 C px
13 0.520695 1 C pz 71 -0.494734 3 C pz
86 -0.494445 3 C dyz 100 -0.476442 5 H s
26 0.463013 1 C dxz 15 0.429652 1 C px
Vector 59 Occ=0.000000D+00 E= 7.181940D-01
MO Center= 7.6D-01, -2.5D-01, 9.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.203213 3 C s 43 -17.696632 2 C s
68 -14.710774 3 C s 39 12.825770 2 C s
44 -6.380067 2 C px 74 6.198431 3 C py
70 -6.079294 3 C py 14 -5.735630 1 C s
41 -5.699151 2 C py 45 5.438252 2 C py
Vector 60 Occ=0.000000D+00 E= 7.747463D-01
MO Center= 2.2D-01, -1.2D-01, 5.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.717950 2 C px 69 -3.105923 3 C px
43 -2.802830 2 C s 70 -2.479408 3 C py
44 -2.125626 2 C px 139 2.113379 9 H s
141 -2.048282 9 H s 72 1.951439 3 C s
14 1.936623 1 C s 73 1.938410 3 C px
Vector 61 Occ=0.000000D+00 E= 8.554803D-01
MO Center= -1.4D+00, 4.0D-01, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
97 0.733512 4 H pz 106 -0.642910 5 H py
116 0.640047 6 H py 42 -0.552433 2 C pz
117 -0.371451 6 H pz 86 0.356448 3 C dyz
13 0.325553 1 C pz 84 -0.310538 3 C dxz
127 0.306729 7 H pz 68 0.265894 3 C s
Vector 62 Occ=0.000000D+00 E= 8.787852D-01
MO Center= -8.2D-02, 4.5D-01, -2.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.269467 1 C s 68 -4.858557 3 C s
41 -4.518432 2 C py 72 4.387969 3 C s
14 -2.907708 1 C s 45 2.238683 2 C py
6 -2.039566 1 C s 119 1.872450 7 H s
121 -1.560509 7 H s 27 -1.506390 1 C dyy
Vector 63 Occ=0.000000D+00 E= 9.074676D-01
MO Center= 1.0D+00, -1.0D+00, 1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.673437 3 C px 73 -2.474925 3 C px
14 -2.201921 1 C s 70 2.048118 3 C py
141 1.873400 9 H s 39 -1.814364 2 C s
131 -1.623570 8 H s 129 1.589432 8 H s
72 1.538873 3 C s 139 -1.400580 9 H s
Vector 64 Occ=0.000000D+00 E= 9.212874D-01
MO Center= -5.2D-01, 3.0D-01, -9.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.319630 2 C pz 39 -0.875464 2 C s
127 -0.745639 7 H pz 10 0.699553 1 C s
13 -0.612545 1 C pz 115 0.580697 6 H px
55 -0.563175 2 C dxz 86 -0.554391 3 C dyz
109 -0.542003 6 H s 105 -0.497114 5 H px
Vector 65 Occ=0.000000D+00 E= 9.259720D-01
MO Center= -1.8D-01, 4.1D-02, -1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.105966 2 C s 10 -7.246105 1 C s
14 5.460863 1 C s 41 -5.371500 2 C py
68 -5.104291 3 C s 69 3.876161 3 C px
40 -3.724605 2 C px 43 -3.723770 2 C s
35 -3.227474 2 C s 11 -3.109865 1 C px
Vector 66 Occ=0.000000D+00 E= 9.896000D-01
MO Center= 6.6D-01, -3.6D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.257158 1 C dyz 71 1.207800 3 C pz
147 -1.150957 9 H pz 109 -0.912854 6 H s
99 0.761416 5 H s 39 -0.756544 2 C s
26 0.750485 1 C dxz 57 0.740802 2 C dyz
84 0.680099 3 C dxz 42 -0.668343 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.018924D+00
MO Center= 6.0D-01, -4.3D-01, 6.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.186929 8 H pz 71 -1.037124 3 C pz
72 -0.968329 3 C s 127 -0.907287 7 H pz
55 0.884650 2 C dxz 42 0.817292 2 C pz
43 0.798830 2 C s 10 -0.788995 1 C s
86 0.770700 3 C dyz 40 -0.715785 2 C px
Vector 68 Occ=0.000000D+00 E= 1.025079D+00
MO Center= 8.4D-02, 1.3D-01, 2.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.439811 3 C s 10 6.392279 1 C s
40 5.345316 2 C px 43 -3.879611 2 C s
68 -3.067291 3 C s 41 -2.388371 2 C py
45 2.019299 2 C py 89 -2.022369 4 H s
12 1.860229 1 C py 11 1.752072 1 C px
Vector 69 Occ=0.000000D+00 E= 1.082588D+00
MO Center= -3.1D-01, 1.9D-02, -2.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.286715 2 C s 68 -7.392679 3 C s
14 -5.862421 1 C s 72 -5.186551 3 C s
70 -2.734416 3 C py 45 -2.551427 2 C py
35 2.295315 2 C s 69 2.000266 3 C px
44 -1.927080 2 C px 41 -1.883199 2 C py
Vector 70 Occ=0.000000D+00 E= 1.127286D+00
MO Center= -7.9D-02, 7.8D-02, -9.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.697531 1 C pz 86 2.054104 3 C dyz
42 -2.037378 2 C pz 84 -1.026585 3 C dxz
71 0.953366 3 C pz 97 -0.897691 4 H pz
57 0.857800 2 C dyz 100 -0.858811 5 H s
26 0.765192 1 C dxz 110 0.767041 6 H s
Vector 71 Occ=0.000000D+00 E= 1.144251D+00
MO Center= 2.0D-01, 6.3D-02, 9.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.601678 3 C s 43 5.170337 2 C s
64 3.578423 3 C s 40 -3.309219 2 C px
45 -3.253082 2 C py 10 -2.889495 1 C s
68 -2.820711 3 C s 82 2.581708 3 C dxx
87 2.265786 3 C dzz 41 2.029229 2 C py
Vector 72 Occ=0.000000D+00 E= 1.162116D+00
MO Center= -6.2D-01, 1.1D-01, -3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.340341 1 C pz 109 2.191313 6 H s
99 -1.913859 5 H s 17 -1.704953 1 C pz
28 -1.561131 1 C dyz 111 -1.443697 6 H s
84 1.223284 3 C dxz 101 1.122962 5 H s
26 -0.966246 1 C dxz 12 0.902110 1 C py
Vector 73 Occ=0.000000D+00 E= 1.173351D+00
MO Center= -8.1D-01, 7.0D-02, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.220041 1 C s 12 -3.690269 1 C py
41 3.676634 2 C py 43 -3.392976 2 C s
68 3.224045 3 C s 39 -2.686555 2 C s
10 2.546859 1 C s 44 2.147371 2 C px
69 -1.878724 3 C px 70 1.578189 3 C py
Vector 74 Occ=0.000000D+00 E= 1.214669D+00
MO Center= -5.1D-01, 6.7D-02, -5.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.550017 3 C s 10 7.994089 1 C s
72 5.535510 3 C s 43 -4.795751 2 C s
11 4.257536 1 C px 64 3.950199 3 C s
35 -2.792391 2 C s 6 -2.685101 1 C s
85 2.690221 3 C dyy 82 2.599529 3 C dxx
Vector 75 Occ=0.000000D+00 E= 1.248198D+00
MO Center= 4.3D-02, -1.7D-02, 1.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.165772 3 C s 10 -4.484956 1 C s
14 3.714450 1 C s 43 -3.201872 2 C s
35 -3.164470 2 C s 70 3.145323 3 C py
40 -2.309746 2 C px 41 2.313828 2 C py
53 -2.307895 2 C dxx 6 2.054807 1 C s
Vector 76 Occ=0.000000D+00 E= 1.283525D+00
MO Center= -2.6D-01, 2.9D-02, -3.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.996969 1 C dxz 84 1.830779 3 C dxz
57 -1.546716 2 C dyz 28 -1.442750 1 C dyz
97 0.869855 4 H pz 105 -0.698680 5 H px
115 0.698423 6 H px 10 -0.692793 1 C s
147 -0.679948 9 H pz 127 0.582282 7 H pz
Vector 77 Occ=0.000000D+00 E= 1.301131D+00
MO Center= 3.3D-01, -2.3D-01, 5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.156818 1 C s 68 -8.871025 3 C s
72 7.848397 3 C s 43 -6.946555 2 C s
40 6.012633 2 C px 70 -4.537228 3 C py
39 4.305950 2 C s 11 3.134938 1 C px
41 -2.978546 2 C py 73 -2.282948 3 C px
Vector 78 Occ=0.000000D+00 E= 1.339870D+00
MO Center= 3.7D-02, 4.6D-01, -3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.458663 1 C s 39 -8.054543 2 C s
40 4.684195 2 C px 43 3.900793 2 C s
68 -2.969835 3 C s 27 -2.896331 1 C dyy
6 -2.724618 1 C s 14 -2.702552 1 C s
11 2.448367 1 C px 72 -2.143948 3 C s
Vector 79 Occ=0.000000D+00 E= 1.357870D+00
MO Center= -4.6D-01, -4.1D-03, -1.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.556390 1 C pz 55 2.092021 2 C dxz
86 -1.963659 3 C dyz 39 -1.884192 2 C s
43 1.800578 2 C s 57 -1.748191 2 C dyz
100 -1.728203 5 H s 72 -1.649297 3 C s
110 1.555485 6 H s 68 1.447075 3 C s
Vector 80 Occ=0.000000D+00 E= 1.366881D+00
MO Center= -3.4D-01, 2.6D-01, -8.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.674394 2 C s 72 -11.708857 3 C s
68 10.941013 3 C s 39 -7.093879 2 C s
64 -3.686884 3 C s 87 -2.659681 3 C dzz
45 -2.634006 2 C py 82 -2.507583 3 C dxx
85 -2.426594 3 C dyy 70 2.372669 3 C py
Vector 81 Occ=0.000000D+00 E= 1.391112D+00
MO Center= -5.5D-01, 3.3D-01, -7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.079165 2 C s 43 -7.474652 2 C s
68 -4.608174 3 C s 24 -3.764664 1 C dxx
6 -3.720505 1 C s 72 3.690098 3 C s
35 -3.039761 2 C s 40 -2.980585 2 C px
56 -2.617254 2 C dyy 58 -2.600373 2 C dzz
Vector 82 Occ=0.000000D+00 E= 1.434487D+00
MO Center= 6.5D-03, 2.8D-01, -2.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.541992 2 C s 43 -7.032173 2 C s
72 4.847022 3 C s 12 3.072836 1 C py
89 -2.980320 4 H s 129 2.455192 8 H s
90 -1.830949 4 H s 83 -1.809862 3 C dxy
69 1.776945 3 C px 25 -1.688870 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.446315D+00
MO Center= -7.8D-01, 4.7D-01, -1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.234112 1 C dyz 99 3.178847 5 H s
109 -2.853412 6 H s 13 -2.486484 1 C pz
57 -2.407514 2 C dyz 9 -1.540480 1 C pz
111 1.373409 6 H s 101 -1.366483 5 H s
107 -1.367147 5 H pz 84 1.324986 3 C dxz
Vector 84 Occ=0.000000D+00 E= 1.458373D+00
MO Center= 5.7D-01, -7.9D-02, 9.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.821727 2 C s 43 -4.586028 2 C s
44 -4.466268 2 C px 41 -4.333028 2 C py
72 4.197865 3 C s 10 -3.719006 1 C s
69 3.520510 3 C px 74 3.384487 3 C py
68 -3.169810 3 C s 140 -3.025815 9 H s
Vector 85 Occ=0.000000D+00 E= 1.488210D+00
MO Center= 3.9D-01, -2.1D-01, 6.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.339138 2 C s 68 -10.029273 3 C s
10 -9.091303 1 C s 72 6.089472 3 C s
6 4.333880 1 C s 43 -4.337186 2 C s
85 4.284753 3 C dyy 64 4.195696 3 C s
29 3.939814 1 C dzz 35 -3.950123 2 C s
Vector 86 Occ=0.000000D+00 E= 1.512758D+00
MO Center= 4.7D-01, -9.3D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.240445 1 C s 68 7.010705 3 C s
43 -6.806362 2 C s 44 5.807903 2 C px
10 4.671689 1 C s 130 -3.992900 8 H s
39 -3.561127 2 C s 73 -2.929132 3 C px
121 -2.689334 7 H s 129 -2.645573 8 H s
Vector 87 Occ=0.000000D+00 E= 1.520046D+00
MO Center= -4.0D-01, 1.1D-01, -3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.421686 1 C dxz 55 2.863766 2 C dxz
99 2.289480 5 H s 109 -2.218430 6 H s
13 -1.690955 1 C pz 86 -1.542299 3 C dyz
100 1.369493 5 H s 9 -1.241613 1 C pz
84 -1.242693 3 C dxz 107 -1.213721 5 H pz
Vector 88 Occ=0.000000D+00 E= 1.531232D+00
MO Center= 4.0D-01, -1.9D-03, 3.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.628452 2 C s 14 10.031818 1 C s
39 8.680189 2 C s 10 7.019687 1 C s
44 4.903738 2 C px 73 -4.100085 3 C px
72 3.402182 3 C s 45 3.024027 2 C py
120 -3.023074 7 H s 40 2.471799 2 C px
Vector 89 Occ=0.000000D+00 E= 1.554306D+00
MO Center= -6.9D-01, -4.9D-02, -7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.195849 1 C s 14 6.314186 1 C s
39 -4.791550 2 C s 43 -3.232208 2 C s
110 -3.074049 6 H s 100 -3.051066 5 H s
73 2.561784 3 C px 120 2.539552 7 H s
45 -2.371661 2 C py 24 -2.257732 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.618417D+00
MO Center= -3.3D-01, 1.1D-02, -3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.789993 2 C s 43 -6.206464 2 C s
14 5.964608 1 C s 6 5.698465 1 C s
68 -5.498478 3 C s 10 -5.079837 1 C s
27 3.842859 1 C dyy 89 -3.748442 4 H s
29 3.496241 1 C dzz 139 3.297829 9 H s
Vector 91 Occ=0.000000D+00 E= 1.690864D+00
MO Center= -4.0D-01, 2.5D-01, -6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.250009 1 C s 68 6.018963 3 C s
72 -4.877767 3 C s 54 4.581565 2 C dxy
6 4.170064 1 C s 25 3.549130 1 C dxy
10 -3.436437 1 C s 27 3.294049 1 C dyy
56 -2.503564 2 C dyy 24 2.476736 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.894949D+00
MO Center= 1.9D-01, -1.5D-01, 2.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.814748 7 H s 56 -7.861654 2 C dyy
82 7.159495 3 C dxx 139 -6.829285 9 H s
54 -6.662702 2 C dxy 39 5.564235 2 C s
35 -4.822136 2 C s 68 -4.595144 3 C s
10 -4.408733 1 C s 64 3.436452 3 C s
Vector 93 Occ=0.000000D+00 E= 1.966802D+00
MO Center= 4.9D-01, -3.1D-02, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.571336 2 C dxx 129 6.482715 8 H s
64 -6.191583 3 C s 85 -5.937085 3 C dyy
43 5.677819 2 C s 6 -5.227234 1 C s
82 -4.868104 3 C dxx 10 4.763362 1 C s
14 -4.679153 1 C s 35 4.423092 2 C s
Vector 94 Occ=0.000000D+00 E= 2.594042D+00
MO Center= -1.1D+00, 2.5D-02, -1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.613259 6 H s 99 2.590972 5 H s
13 -1.731090 1 C pz 17 1.260964 1 C pz
98 -1.039439 5 H s 108 1.034123 6 H s
111 0.892129 6 H s 101 -0.862342 5 H s
9 -0.804807 1 C pz 117 -0.665803 6 H pz
Vector 95 Occ=0.000000D+00 E= 2.671553D+00
MO Center= -1.1D+00, 7.6D-01, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.212978 2 C s 72 -4.795272 3 C s
89 -4.075236 4 H s 14 -3.121235 1 C s
12 2.209600 1 C py 39 -2.086006 2 C s
91 1.454705 4 H s 45 -1.404062 2 C py
16 -1.366951 1 C py 88 1.350504 4 H s
Vector 96 Occ=0.000000D+00 E= 2.720684D+00
MO Center= 2.3D-01, -2.5D-01, 4.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.755252 7 H s 129 -3.624093 8 H s
10 -3.356551 1 C s 14 3.310168 1 C s
39 2.385541 2 C s 72 -2.271553 3 C s
64 1.907965 3 C s 35 -1.884015 2 C s
56 -1.708413 2 C dyy 82 1.508686 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.767873D+00
MO Center= 5.7D-01, -6.0D-02, 6.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.208028 2 C pz 67 1.074070 3 C pz
34 -0.954242 2 C pz 26 -0.867866 1 C dxz
63 -0.860072 3 C pz 55 -0.502586 2 C dxz
111 0.408308 6 H s 101 -0.403109 5 H s
42 -0.376228 2 C pz 57 0.376867 2 C dyz
Vector 98 Occ=0.000000D+00 E= 2.834771D+00
MO Center= 1.4D+00, -3.5D-01, 1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.060831 3 C s 139 5.093445 9 H s
43 -4.811742 2 C s 64 -2.620455 3 C s
45 2.231008 2 C py 129 2.219280 8 H s
85 -2.190199 3 C dyy 119 2.048176 7 H s
41 -1.891253 2 C py 145 -1.826724 9 H px
Vector 99 Occ=0.000000D+00 E= 2.885099D+00
MO Center= 5.4D-01, -2.9D-01, 7.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -1.242015 3 C pz 38 1.220357 2 C pz
99 -1.176394 5 H s 109 1.087550 6 H s
63 0.880858 3 C pz 13 0.873718 1 C pz
34 -0.842208 2 C pz 86 -0.674931 3 C dyz
17 -0.583863 1 C pz 9 0.576339 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.962573D+00
MO Center= 2.9D-01, -2.5D-01, 4.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.712088 1 C s 43 -4.075354 2 C s
129 3.704172 8 H s 39 3.643606 2 C s
69 3.216067 3 C px 41 -2.835634 2 C py
40 -2.683938 2 C px 89 2.221273 4 H s
10 -1.960152 1 C s 72 1.856540 3 C s
Vector 101 Occ=0.000000D+00 E= 3.060603D+00
MO Center= -6.3D-01, 6.5D-02, -8.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.230027 6 H s 6 4.152339 1 C s
99 -4.003704 5 H s 14 -3.589025 1 C s
89 -3.554031 4 H s 119 3.155218 7 H s
39 2.775843 2 C s 35 -2.740086 2 C s
68 -2.675851 3 C s 64 2.644971 3 C s
Vector 102 Occ=0.000000D+00 E= 3.087471D+00
MO Center= 8.4D-02, -1.1D-01, 3.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.684768 5 H s 13 -1.366764 1 C pz
109 -1.249457 6 H s 78 -1.028111 3 C dxz
51 -0.920709 2 C dyz 28 0.706475 1 C dyz
9 -0.665313 1 C pz 57 0.592239 2 C dyz
22 -0.586244 1 C dyz 84 0.535858 3 C dxz
Vector 103 Occ=0.000000D+00 E= 3.146316D+00
MO Center= -4.2D-01, 9.9D-02, -4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.232067 7 H s 39 2.541887 2 C s
35 -2.473327 2 C s 72 2.392970 3 C s
43 -2.369429 2 C s 99 -2.357693 5 H s
109 -2.305013 6 H s 10 -2.257705 1 C s
85 2.127732 3 C dyy 64 2.057353 3 C s
Vector 104 Occ=0.000000D+00 E= 3.166025D+00
MO Center= 7.0D-01, -4.6D-01, 9.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -1.239694 3 C dyz 109 1.175727 6 H s
13 1.146782 1 C pz 99 -1.049712 5 H s
26 -0.952666 1 C dxz 49 -0.871901 2 C dxz
86 0.751009 3 C dyz 78 -0.735904 3 C dxz
9 0.665381 1 C pz 84 0.538239 3 C dxz
Vector 105 Occ=0.000000D+00 E= 3.173770D+00
MO Center= 2.0D-01, -2.7D-02, 2.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.633006 1 C s 53 2.275855 2 C dxx
35 2.099518 2 C s 119 -1.883856 7 H s
85 -1.705215 3 C dyy 70 -1.647181 3 C py
40 1.416328 2 C px 89 1.346013 4 H s
39 -1.195098 2 C s 139 1.181306 9 H s
Vector 106 Occ=0.000000D+00 E= 3.192556D+00
MO Center= 4.2D-01, -4.4D-02, 4.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.272060 3 C s 64 -2.571941 3 C s
119 -2.331652 7 H s 139 1.979905 9 H s
82 -1.884109 3 C dxx 10 1.646992 1 C s
69 -1.434239 3 C px 87 -1.356482 3 C dzz
89 -1.344431 4 H s 54 -1.310842 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.213910D+00
MO Center= -7.9D-01, 1.4D-01, -9.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.643748 1 C dxz 109 -1.402880 6 H s
28 1.227641 1 C dyz 99 1.138016 5 H s
20 -1.127968 1 C dxz 57 -0.874224 2 C dyz
51 0.630389 2 C dyz 22 -0.610439 1 C dyz
13 -0.596859 1 C pz 80 -0.537133 3 C dyz
Vector 108 Occ=0.000000D+00 E= 3.320707D+00
MO Center= 6.2D-02, 2.2D-01, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.223438 2 C s 40 -1.756456 2 C px
10 -1.595146 1 C s 119 1.495489 7 H s
72 -1.228025 3 C s 69 1.173192 3 C px
83 1.047075 3 C dxy 27 0.941982 1 C dyy
68 -0.918542 3 C s 11 -0.904594 1 C px
Vector 109 Occ=0.000000D+00 E= 3.380344D+00
MO Center= 4.8D-01, 9.0D-02, 3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.572364 1 C s 39 -3.174953 2 C s
40 3.167348 2 C px 85 -2.129146 3 C dyy
72 1.906323 3 C s 83 -1.808600 3 C dxy
73 -1.794646 3 C px 69 -1.757657 3 C px
45 1.649450 2 C py 120 -1.647920 7 H s
Vector 110 Occ=0.000000D+00 E= 3.405752D+00
MO Center= -9.3D-02, 3.0D-02, -2.0D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.316267 1 C s 72 1.432466 3 C s
40 1.412050 2 C px 43 -1.089509 2 C s
49 -0.932490 2 C dxz 26 -0.828464 1 C dxz
11 0.823534 1 C px 68 -0.799905 3 C s
78 0.802756 3 C dxz 28 0.794036 1 C dyz
Vector 111 Occ=0.000000D+00 E= 3.424988D+00
MO Center= 2.5D-01, -2.1D-01, 4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.711617 1 C s 72 5.544983 3 C s
68 -4.983049 3 C s 43 -4.442705 2 C s
40 3.352159 2 C px 11 2.778805 1 C px
6 -2.126736 1 C s 70 -1.705783 3 C py
27 -1.650538 1 C dyy 29 -1.576607 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.518396D+00
MO Center= -7.8D-01, 3.5D-01, -9.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.214380 3 C s 39 -3.416936 2 C s
41 3.121141 2 C py 139 -2.516130 9 H s
25 -2.234628 1 C dxy 99 2.008250 5 H s
72 -1.977584 3 C s 43 1.765803 2 C s
129 -1.765416 8 H s 64 1.589129 3 C s
Vector 113 Occ=0.000000D+00 E= 3.566418D+00
MO Center= -6.5D-01, 3.3D-01, -9.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.699720 1 C dyz 13 -2.372608 1 C pz
109 -2.259875 6 H s 99 2.051103 5 H s
9 -1.910100 1 C pz 55 -1.428223 2 C dxz
57 -0.933326 2 C dyz 22 -0.907843 1 C dyz
49 0.823118 2 C dxz 20 0.791737 1 C dxz
Vector 114 Occ=0.000000D+00 E= 3.573846D+00
MO Center= -6.0D-01, 3.0D-01, -6.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.607030 1 C pz 99 -2.318024 5 H s
109 2.225547 6 H s 26 -1.961778 1 C dxz
13 1.266306 1 C pz 5 -1.024045 1 C pz
107 0.929183 5 H pz 117 0.893130 6 H pz
116 0.780336 6 H py 57 -0.733204 2 C dyz
Vector 115 Occ=0.000000D+00 E= 3.583389D+00
MO Center= 7.5D-02, -1.9D-01, -4.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.626446 4 H s 14 2.406053 1 C s
54 -2.202778 2 C dxy 129 -2.111118 8 H s
12 -2.068738 1 C py 44 1.951575 2 C px
8 -1.881364 1 C py 56 -1.770721 2 C dyy
119 1.642376 7 H s 72 -1.599398 3 C s
Vector 116 Occ=0.000000D+00 E= 3.592262D+00
MO Center= 1.8D-01, -2.4D-01, 3.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.313100 2 C s 43 -2.544304 2 C s
119 -2.256936 7 H s 66 -2.075909 3 C py
68 -1.914290 3 C s 35 1.896929 2 C s
129 -1.659749 8 H s 8 1.640813 1 C py
53 1.642644 2 C dxx 14 1.542052 1 C s
Vector 117 Occ=0.000000D+00 E= 3.667454D+00
MO Center= -1.8D-01, 2.9D-02, -6.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.594920 8 H s 64 4.355382 3 C s
53 -3.787469 2 C dxx 85 3.739666 3 C dyy
14 -3.620038 1 C s 43 3.200340 2 C s
119 3.133640 7 H s 139 -3.011743 9 H s
83 2.811492 3 C dxy 39 -2.659845 2 C s
Vector 118 Occ=0.000000D+00 E= 3.669941D+00
MO Center= 2.8D-01, -6.0D-02, 6.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.537876 8 H s 109 1.493007 6 H s
64 1.468414 3 C s 57 1.291745 2 C dyz
85 1.297406 3 C dyy 28 -1.283999 1 C dyz
9 1.235422 1 C pz 99 -1.227221 5 H s
55 -1.102337 2 C dxz 139 -1.061097 9 H s
Vector 119 Occ=0.000000D+00 E= 3.722430D+00
MO Center= -6.8D-02, 1.6D-01, -1.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.706408 7 H s 72 3.267183 3 C s
89 -3.131015 4 H s 54 -2.836889 2 C dxy
37 -2.785855 2 C py 43 -2.527471 2 C s
25 -1.939243 1 C dxy 139 1.838339 9 H s
8 1.777300 1 C py 64 -1.724232 3 C s
Vector 120 Occ=0.000000D+00 E= 3.783395D+00
MO Center= 1.8D-01, -2.0D-01, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.823002 2 C dxy 139 2.835145 9 H s
83 -2.668446 3 C dxy 70 2.281614 3 C py
68 2.170945 3 C s 65 -2.078693 3 C px
39 -2.027402 2 C s 66 1.890216 3 C py
82 -1.738191 3 C dxx 37 1.697639 2 C py
Vector 121 Occ=0.000000D+00 E= 3.801359D+00
MO Center= -1.4D+00, 3.9D-01, -1.4D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.731534 4 H pz 103 -0.653181 5 H py
113 0.573187 6 H py 97 -0.508732 4 H pz
106 0.509277 5 H py 57 0.431264 2 C dyz
116 -0.425508 6 H py 114 -0.378018 6 H pz
54 -0.341104 2 C dxy 117 0.334481 6 H pz
Vector 122 Occ=0.000000D+00 E= 3.837192D+00
MO Center= 4.0D-01, -7.2D-03, 3.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.356316 9 H s 56 3.267563 2 C dyy
82 -3.279432 3 C dxx 119 -2.857690 7 H s
6 2.265393 1 C s 14 -2.038099 1 C s
29 1.872311 1 C dzz 44 -1.607761 2 C px
99 -1.605972 5 H s 109 -1.607552 6 H s
Vector 123 Occ=0.000000D+00 E= 3.935313D+00
MO Center= 6.2D-01, -4.3D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.087968 3 C s 14 -0.955551 1 C s
65 0.914114 3 C px 43 0.839154 2 C s
139 -0.839960 9 H s 10 -0.827057 1 C s
39 -0.830324 2 C s 56 0.676660 2 C dyy
53 -0.634132 2 C dxx 54 -0.600344 2 C dxy
Vector 124 Occ=0.000000D+00 E= 3.937588D+00
MO Center= 9.1D-01, -3.7D-01, 1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.641962 3 C s 55 0.638543 2 C dxz
14 0.611195 1 C s 134 0.610728 8 H pz
65 -0.581144 3 C px 57 0.561813 2 C dyz
10 0.558939 1 C s 124 0.559842 7 H pz
139 0.552963 9 H s 137 -0.537061 8 H pz
Vector 125 Occ=0.000000D+00 E= 3.946270D+00
MO Center= -1.1D+00, 1.3D-02, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.908435 1 C dxz 112 -0.732741 6 H px
9 -0.708437 1 C pz 102 0.644371 5 H px
107 -0.555606 5 H pz 20 -0.541229 1 C dxz
99 0.523359 5 H s 115 0.523493 6 H px
109 -0.506535 6 H s 105 -0.401223 5 H px
Vector 126 Occ=0.000000D+00 E= 3.993062D+00
MO Center= 1.2D+00, -1.1D+00, 1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.889974 3 C dxz 84 -0.891680 3 C dxz
134 0.765689 8 H pz 144 -0.742016 9 H pz
137 -0.678103 8 H pz 147 0.659061 9 H pz
86 -0.645010 3 C dyz 80 0.631728 3 C dyz
55 0.258907 2 C dxz 13 -0.177119 1 C pz
Vector 127 Occ=0.000000D+00 E= 4.019792D+00
MO Center= 8.1D-01, 2.6D-01, 6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.855500 7 H pz 57 0.817866 2 C dyz
127 -0.795067 7 H pz 51 -0.734762 2 C dyz
144 -0.540240 9 H pz 147 0.505750 9 H pz
134 -0.471864 8 H pz 84 -0.466991 3 C dxz
42 0.461555 2 C pz 13 -0.439189 1 C pz
Vector 128 Occ=0.000000D+00 E= 4.046313D+00
MO Center= -7.3D-01, 3.1D-01, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.042217 1 C s 39 -3.109801 2 C s
68 2.200018 3 C s 72 -1.702001 3 C s
36 -1.429326 2 C px 119 1.405352 7 H s
139 -1.385369 9 H s 7 -1.333452 1 C px
11 -1.339824 1 C px 43 -1.320844 2 C s
Vector 129 Occ=0.000000D+00 E= 4.074291D+00
MO Center= -5.6D-01, 2.6D-02, -4.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.079438 3 C s 43 2.824888 2 C s
39 -2.052911 2 C s 45 -1.318582 2 C py
83 1.262792 3 C dxy 6 1.046681 1 C s
56 0.940843 2 C dyy 53 -0.827657 2 C dxx
29 0.785755 1 C dzz 82 -0.783285 3 C dxx
Vector 130 Occ=0.000000D+00 E= 4.113210D+00
MO Center= -1.4D+00, 7.7D-01, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.071038 1 C pz 28 0.959191 1 C dyz
94 0.948704 4 H pz 97 -0.931781 4 H pz
22 -0.639408 1 C dyz 9 -0.549077 1 C pz
20 0.497904 1 C dxz 42 -0.437510 2 C pz
113 -0.422408 6 H py 103 0.420242 5 H py
Vector 131 Occ=0.000000D+00 E= 4.122077D+00
MO Center= -3.8D-02, 4.5D-01, -3.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.477308 1 C s 40 2.279999 2 C px
72 2.152495 3 C s 39 -1.798923 2 C s
43 -1.621517 2 C s 119 -1.534592 7 H s
27 -1.514632 1 C dyy 54 -1.485253 2 C dxy
35 1.415311 2 C s 89 1.324065 4 H s
Vector 132 Occ=0.000000D+00 E= 4.162231D+00
MO Center= -5.1D-01, 1.5D-01, -3.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.852601 3 C dyy 129 1.838888 8 H s
53 1.768796 2 C dxx 12 1.313700 1 C py
54 -1.271212 2 C dxy 119 1.174948 7 H s
83 -1.152019 3 C dxy 56 -1.110365 2 C dyy
64 -1.105323 3 C s 6 -1.018682 1 C s
Vector 133 Occ=0.000000D+00 E= 4.240402D+00
MO Center= 2.0D-01, 4.7D-01, -9.7D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.892175 3 C s 41 3.159467 2 C py
10 -3.019584 1 C s 39 -2.724148 2 C s
72 -2.456634 3 C s 40 -2.354733 2 C px
43 1.898790 2 C s 70 1.898436 3 C py
64 -1.387123 3 C s 85 -1.390498 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.293191D+00
MO Center= -5.4D-01, -4.0D-01, -3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.056642 2 C s 68 -3.449703 3 C s
10 -3.009946 1 C s 72 1.920094 3 C s
35 -1.820196 2 C s 119 1.768117 7 H s
43 -1.735212 2 C s 82 1.722817 3 C dxx
56 -1.683555 2 C dyy 64 1.515141 3 C s
Vector 135 Occ=0.000000D+00 E= 4.440535D+00
MO Center= -6.5D-02, -3.6D-02, -4.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.103659 9 H s 39 3.035576 2 C s
68 -2.547889 3 C s 43 -2.494469 2 C s
14 2.396312 1 C s 82 -2.363775 3 C dxx
119 -1.934154 7 H s 54 1.661603 2 C dxy
129 1.653405 8 H s 145 -1.349963 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641352D+00
MO Center= 7.1D-01, -3.7D-01, 9.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.405675 1 C s 43 -3.629726 2 C s
68 2.558697 3 C s 129 -2.378564 8 H s
44 1.936867 2 C px 85 1.842710 3 C dyy
53 -1.825111 2 C dxx 139 -1.680832 9 H s
35 -1.670594 2 C s 6 1.432948 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903234D+00
MO Center= 6.7D-02, 3.0D-01, -7.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.023808 2 C dxx 139 1.772384 9 H s
6 -1.750268 1 C s 14 -1.666267 1 C s
7 -1.640074 1 C px 24 -1.492149 1 C dxx
36 -1.396110 2 C px 10 1.349885 1 C s
64 -1.346524 3 C s 82 -1.332814 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.056780D+00
MO Center= -1.4D+00, 7.8D-02, -6.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.431935 1 C pz 22 -1.126183 1 C dyz
20 -1.028803 1 C dxz 99 -0.951809 5 H s
109 0.843192 6 H s 104 0.772534 5 H pz
114 0.680563 6 H pz 100 0.584431 5 H s
102 -0.456683 5 H px 110 -0.444940 6 H s
Vector 139 Occ=0.000000D+00 E= 5.084133D+00
MO Center= 2.9D-01, -6.0D-01, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.623903 2 C s 73 1.830927 3 C px
72 -1.736125 3 C s 119 1.723744 7 H s
44 -1.699291 2 C px 14 -1.530073 1 C s
66 -1.273866 3 C py 45 -1.236699 2 C py
130 1.210787 8 H s 56 -1.027722 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.135884D+00
MO Center= -8.0D-01, 4.5D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.044892 2 C dxy 72 -1.810581 3 C s
43 1.679845 2 C s 8 1.465134 1 C py
44 1.115777 2 C px 89 -1.089101 4 H s
66 1.003936 3 C py 74 -0.908641 3 C py
93 0.900878 4 H py 19 -0.798301 1 C dxy
Vector 141 Occ=0.000000D+00 E= 5.191981D+00
MO Center= 8.8D-01, -8.6D-03, 9.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.422611 2 C py 66 2.165203 3 C py
43 -2.128948 2 C s 83 -1.961461 3 C dxy
65 -1.823755 3 C px 54 1.600053 2 C dxy
35 -1.444920 2 C s 39 1.363168 2 C s
72 1.309218 3 C s 129 1.252099 8 H s
Vector 142 Occ=0.000000D+00 E= 8.651273D+00
MO Center= 6.9D-01, -2.1D-01, 8.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.318696 3 C s 39 4.639084 2 C s
35 4.477136 2 C s 43 -4.323373 2 C s
68 3.372950 3 C s 14 2.882506 1 C s
76 -2.278931 3 C dxx 79 -2.255612 3 C dyy
81 -2.261053 3 C dzz 47 -2.231859 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.815480D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.157993 1 C s 6 6.549410 1 C s
21 -3.147171 1 C dyy 23 -3.156085 1 C dzz
18 -3.116879 1 C dxx 43 -2.767494 2 C s
27 -2.534562 1 C dyy 29 -2.434139 1 C dzz
24 -2.413378 1 C dxx 14 1.923241 1 C s
Vector 144 Occ=0.000000D+00 E= 8.955028D+00
MO Center= 6.0D-01, -1.5D-01, 6.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.877189 2 C s 68 -5.890066 3 C s
35 4.352586 2 C s 64 -4.280148 3 C s
72 3.268250 3 C s 43 -3.116835 2 C s
10 -2.736828 1 C s 50 -2.298714 2 C dyy
52 -2.287311 2 C dzz 47 -2.252721 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463480D+01
MO Center= 6.7D-01, -2.3D-01, 8.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.149276 2 C s 43 -5.166656 2 C s
64 4.902504 3 C s 68 4.475358 3 C s
35 3.578180 2 C s 14 3.471003 1 C s
60 -3.244196 3 C s 31 -2.938382 2 C s
53 -2.054996 2 C dxx 56 -2.034266 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.533181D+01
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.710203 1 C s 6 5.822849 1 C s
2 -4.470883 1 C s 27 -2.836123 1 C dyy
23 -2.743929 1 C dzz 21 -2.725667 1 C dyy
18 -2.694363 1 C dxx 24 -2.676359 1 C dxx
29 -2.613178 1 C dzz 1 2.510403 1 C s
Vector 147 Occ=0.000000D+00 E= 3.564875D+01
MO Center= 6.5D-01, -1.5D-01, 7.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.386631 2 C s 68 -7.006992 3 C s
43 -4.672389 2 C s 72 4.417916 3 C s
35 4.160472 2 C s 64 -3.802856 3 C s
31 -3.401602 2 C s 60 3.073704 3 C s
53 -2.419344 2 C dxx 58 -2.341121 2 C dzz
center of mass
--------------
x = 0.05174394 y = -0.00307719 z = 0.00385669
moments of inertia (a.u.)
------------------
69.474850206771 59.668650418612 -19.205546854658
59.668650418612 165.233628946050 9.739805032666
-19.205546854658 9.739805032666 218.297076448240
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.146089 -0.073045 -0.073045 -0.000000
1 0 1 0 0.066225 0.033112 0.033112 0.000000
1 0 0 1 -0.012781 -0.006391 -0.006391 0.000000
2 2 0 0 -14.643127 -58.055012 -58.055012 101.466897
2 1 1 0 0.044558 17.829836 17.829836 -35.615114
2 1 0 1 0.182075 -5.906491 -5.906491 11.995056
2 0 2 0 -14.253715 -28.837862 -28.837862 43.422008
2 0 1 1 -0.115107 2.983413 2.983413 -6.081934
2 0 0 2 -16.339700 -11.763263 -11.763263 7.186826
Task times cpu: 17.5s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17374671 0.38163163 -0.14522875
2 C 6.0000 0.31665829 0.35167063 0.00397325
3 C 6.0000 1.05050429 -0.74447238 0.15557425
4 H 1.0000 -1.55135771 1.40664063 -0.13895575
5 H 1.0000 -1.65790971 -0.13503838 0.68753125
6 H 1.0000 -1.49277071 -0.09543137 -1.07157675
7 H 1.0000 0.81613529 1.31584863 -0.00684375
8 H 1.0000 0.60072129 -1.72985638 0.17487525
9 H 1.0000 2.12468629 -0.69514238 0.26905725
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8562168842
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81269
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62067
18 Bend 4 1 6 108.32884
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 173.41781
24 Torsion 3 2 1 5 54.99781
25 Torsion 3 2 1 6 -65.51679
26 Torsion 4 1 2 7 -6.02416
27 Torsion 5 1 2 7 -124.44416
28 Torsion 6 1 2 7 115.04124
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17374671 0.38163163 -0.14522875
C 0.31665829 0.35167063 0.00397325
C 1.05050429 -0.74447238 0.15557425
H -1.55135771 1.40664063 -0.13895575
H -1.65790971 -0.13503838 0.68753125
H -1.49277071 -0.09543137 -1.07157675
H 0.81613529 1.31584863 -0.00684375
H 0.60072129 -1.72985638 0.17487525
H 2.12468629 -0.69514238 0.26905725
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 228.3
Time prior to 1st pass: 228.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9482749822 -1.89D+02 4.36D-04 8.12D-03 232.4
d= 0,ls=0.0,diis 2 -117.9498175893 -1.54D-03 5.94D-05 5.53D-05 236.6
d= 0,ls=0.0,diis 3 -117.9498340119 -1.64D-05 1.09D-05 1.35D-06 240.7
d= 0,ls=0.0,diis 4 -117.9498338555 1.56D-07 5.42D-06 2.83D-06 244.9
Total DFT energy = -117.949833855512
One electron energy = -297.135335292206
Coulomb energy = 126.839411632796
Exchange-Corr. energy = -18.510127080275
Nuclear repulsion energy = 70.856216884173
Numeric. integr. density = 24.000003764189
Total iterative time = 16.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017821D+01
MO Center= 3.2D-01, 3.5D-01, 4.1D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564823 2 C s 31 0.452874 2 C s
39 0.069440 2 C s 43 -0.047806 2 C s
35 0.029989 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016844D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565124 1 C s 2 0.452962 1 C s
10 0.059708 1 C s 6 0.035028 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016248D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564843 3 C s 60 0.452934 3 C s
68 0.058594 3 C s 64 0.036460 3 C s
Vector 4 Occ=2.000000D+00 E=-7.906984D-01
MO Center= 8.0D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343648 2 C s 64 0.256635 3 C s
6 0.254160 1 C s 39 0.137465 2 C s
31 -0.128628 2 C s 60 -0.096696 3 C s
68 0.096929 3 C s 2 -0.093485 1 C s
30 -0.086622 2 C s 10 0.083581 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894216D-01
MO Center= -2.6D-01, 5.0D-03, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340919 1 C s 64 -0.308002 3 C s
10 0.149924 1 C s 2 -0.126044 1 C s
68 -0.114928 3 C s 36 -0.111757 2 C px
60 0.110608 3 C s 89 0.087531 4 H s
1 -0.084098 1 C s 32 -0.080056 2 C px
Vector 6 Occ=2.000000D+00 E=-5.570218D-01
MO Center= 3.8D-01, -7.4D-02, 4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301631 2 C s 64 -0.233278 3 C s
119 0.137955 7 H s 39 0.134201 2 C s
6 -0.129768 1 C s 129 -0.116446 8 H s
66 0.115574 3 C py 118 0.114307 7 H s
68 -0.109018 3 C s 31 -0.101873 2 C s
Vector 7 Occ=2.000000D+00 E=-4.704284D-01
MO Center= 4.7D-01, 6.1D-03, 5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205470 3 C px 139 0.173429 9 H s
37 0.162440 2 C py 61 0.151436 3 C px
138 0.125007 9 H s 8 0.122357 1 C py
89 0.122897 4 H s 119 0.121767 7 H s
33 0.119736 2 C py 69 0.095935 3 C px
Vector 8 Occ=2.000000D+00 E=-4.277619D-01
MO Center= 9.5D-03, -3.2D-01, -4.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223103 3 C py 129 -0.182380 8 H s
36 0.171489 2 C px 62 0.163909 3 C py
7 -0.152388 1 C px 128 -0.125211 8 H s
37 -0.121050 2 C py 32 0.120423 2 C px
8 -0.117121 1 C py 70 0.112973 3 C py
Vector 9 Occ=2.000000D+00 E=-4.193314D-01
MO Center= -1.1D+00, 1.6D-01, -1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.272988 1 C pz 109 -0.197072 6 H s
5 0.195134 1 C pz 99 0.192066 5 H s
13 0.166058 1 C pz 108 -0.138736 6 H s
98 0.134929 5 H s 38 0.108642 2 C pz
110 -0.084353 6 H s 100 0.082168 5 H s
Vector 10 Occ=2.000000D+00 E=-3.757022D-01
MO Center= -5.0D-01, 3.6D-01, -2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.219285 1 C py 89 0.215744 4 H s
65 -0.159872 3 C px 4 0.156441 1 C py
88 0.155438 4 H s 12 0.148150 1 C py
139 -0.125048 9 H s 37 -0.118167 2 C py
61 -0.117341 3 C px 90 0.115923 4 H s
Vector 11 Occ=2.000000D+00 E=-3.474047D-01
MO Center= 2.8D-01, 1.9D-02, 3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.186130 7 H s 7 0.169888 1 C px
36 -0.161217 2 C px 129 -0.141825 8 H s
37 -0.136187 2 C py 118 -0.134217 7 H s
139 0.130113 9 H s 3 0.117225 1 C px
66 0.114983 3 C py 32 -0.110999 2 C px
Vector 12 Occ=2.000000D+00 E=-2.614734D-01
MO Center= 5.3D-01, -2.2D-01, 5.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275116 3 C pz 38 0.253436 2 C pz
71 0.235349 3 C pz 42 0.215365 2 C pz
63 0.183028 3 C pz 34 0.167876 2 C pz
109 0.090373 6 H s 9 -0.085292 1 C pz
99 -0.081893 5 H s 110 0.076164 6 H s
Vector 13 Occ=0.000000D+00 E=-7.006739D-03
MO Center= 4.0D-01, -3.6D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.776677 5 H s 75 0.664740 3 C pz
111 -0.658074 6 H s 46 -0.638461 2 C pz
42 -0.383673 2 C pz 14 -0.378788 1 C s
71 0.345733 3 C pz 43 0.294402 2 C s
72 -0.274858 3 C s 100 0.274956 5 H s
Vector 14 Occ=0.000000D+00 E=-4.483758D-03
MO Center= -6.1D-01, 4.4D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.814658 1 C s 43 -3.800462 2 C s
72 2.658106 3 C s 44 1.665710 2 C px
121 -1.406733 7 H s 131 -1.113278 8 H s
45 1.090252 2 C py 91 -1.081612 4 H s
111 -0.999570 6 H s 101 -0.921212 5 H s
Vector 15 Occ=0.000000D+00 E= 1.513249D-02
MO Center= 4.9D-01, 4.9D-01, 2.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.444207 1 C s 121 2.680314 7 H s
72 -2.448159 3 C s 141 1.567812 9 H s
45 -1.464551 2 C py 43 -1.413787 2 C s
101 -1.249037 5 H s 111 -1.183590 6 H s
91 -0.595560 4 H s 131 -0.592679 8 H s
Vector 16 Occ=0.000000D+00 E= 1.715847D-02
MO Center= 4.4D-01, -5.8D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.213486 8 H s 72 -1.907349 3 C s
91 -1.883082 4 H s 141 1.597921 9 H s
43 1.223602 2 C s 121 -1.206184 7 H s
74 0.596952 3 C py 16 0.567139 1 C py
15 -0.516899 1 C px 45 0.499391 2 C py
Vector 17 Occ=0.000000D+00 E= 3.973421D-02
MO Center= -1.4D+00, -2.1D-01, -6.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.655121 6 H s 43 -2.813460 2 C s
101 -2.729196 5 H s 72 2.250735 3 C s
17 1.322592 1 C pz 91 -1.061186 4 H s
14 0.829393 1 C s 46 -0.796889 2 C pz
73 -0.698729 3 C px 45 0.486751 2 C py
Vector 18 Occ=0.000000D+00 E= 4.561656D-02
MO Center= 8.9D-01, -4.5D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.135567 9 H s 43 5.507496 2 C s
131 -5.209457 8 H s 121 -4.812958 7 H s
73 -3.675590 3 C px 44 3.506767 2 C px
74 -3.152600 3 C py 72 -2.969873 3 C s
45 1.776599 2 C py 91 1.053201 4 H s
Vector 19 Occ=0.000000D+00 E= 5.060100D-02
MO Center= -8.9D-01, 2.6D-01, 3.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.384008 2 C s 72 -6.197674 3 C s
91 4.738240 4 H s 101 -3.130631 5 H s
131 3.137566 8 H s 14 -2.921495 1 C s
73 2.386727 3 C px 16 -1.971985 1 C py
111 -1.803620 6 H s 141 -1.393907 9 H s
Vector 20 Occ=0.000000D+00 E= 7.915947D-02
MO Center= -8.6D-01, -1.9D-01, 4.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.157239 3 C s 43 -6.908070 2 C s
45 3.933659 2 C py 16 -2.620570 1 C py
74 2.604067 3 C py 44 -2.318563 2 C px
15 -2.138395 1 C px 14 -2.110263 1 C s
111 -1.508200 6 H s 131 1.448987 8 H s
Vector 21 Occ=0.000000D+00 E= 8.758085D-02
MO Center= 5.4D-01, -2.5D-01, 2.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.584473 2 C s 101 2.059711 5 H s
72 -1.829603 3 C s 111 -1.802865 6 H s
14 -1.240198 1 C s 45 -0.945462 2 C py
75 -0.809238 3 C pz 46 -0.694719 2 C pz
121 0.624545 7 H s 73 0.595464 3 C px
Vector 22 Occ=0.000000D+00 E= 9.160705D-02
MO Center= 3.2D-02, 7.8D-02, 3.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.915469 2 C s 14 -17.876918 1 C s
72 -17.413004 3 C s 45 -8.091663 2 C py
121 7.303031 7 H s 73 6.296776 3 C px
44 -5.827570 2 C px 15 -5.577375 1 C px
141 -3.994888 9 H s 131 3.213907 8 H s
Vector 23 Occ=0.000000D+00 E= 1.113438D-01
MO Center= -5.0D-01, 6.4D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.996731 2 C s 72 -5.478682 3 C s
101 -3.672369 5 H s 111 3.524715 6 H s
17 3.240048 1 C pz 14 -2.890625 1 C s
45 -2.900274 2 C py 131 1.505323 8 H s
15 -1.105469 1 C px 73 1.094058 3 C px
Vector 24 Occ=0.000000D+00 E= 1.137902D-01
MO Center= 8.2D-02, 4.3D-01, 9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.873776 3 C s 44 -4.032602 2 C px
45 3.976673 2 C py 14 -3.029402 1 C s
16 -2.100633 1 C py 101 -1.973003 5 H s
17 1.686214 1 C pz 111 1.656403 6 H s
131 -1.658989 8 H s 68 1.310847 3 C s
Vector 25 Occ=0.000000D+00 E= 1.236979D-01
MO Center= -9.2D-01, 4.2D-01, -6.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.151912 1 C s 91 -3.695314 4 H s
101 -2.720039 5 H s 141 -2.733293 9 H s
44 2.502510 2 C px 111 -2.421162 6 H s
72 1.791744 3 C s 15 -1.364105 1 C px
68 -1.359617 3 C s 39 -1.332081 2 C s
Vector 26 Occ=0.000000D+00 E= 1.363498D-01
MO Center= 4.3D-01, 6.9D-01, 3.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.925196 1 C s 72 -9.622737 3 C s
121 6.232493 7 H s 45 -5.508791 2 C py
43 -3.331341 2 C s 101 -2.336298 5 H s
141 2.111357 9 H s 74 -2.012997 3 C py
111 -1.999088 6 H s 44 1.905084 2 C px
Vector 27 Occ=0.000000D+00 E= 1.393621D-01
MO Center= 4.3D-01, -5.1D-02, -6.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.673701 1 C pz 46 -3.745130 2 C pz
111 3.279791 6 H s 101 -3.202427 5 H s
14 3.014693 1 C s 44 2.851746 2 C px
75 2.675397 3 C pz 131 -2.677264 8 H s
74 -2.290311 3 C py 91 2.208844 4 H s
Vector 28 Occ=0.000000D+00 E= 1.399137D-01
MO Center= 2.9D-01, -2.5D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.688768 1 C s 72 -12.046396 3 C s
44 6.476327 2 C px 43 -4.189421 2 C s
91 -4.026578 4 H s 141 3.963517 9 H s
16 3.269158 1 C py 111 2.876325 6 H s
17 2.738118 1 C pz 73 -2.509192 3 C px
Vector 29 Occ=0.000000D+00 E= 1.433646D-01
MO Center= 5.1D-01, -7.0D-01, 9.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.853005 1 C s 72 -25.128316 3 C s
44 19.079259 2 C px 74 -11.240534 3 C py
15 9.506874 1 C px 131 -7.155281 8 H s
45 -5.466942 2 C py 46 3.543969 2 C pz
101 3.540776 5 H s 121 -1.720960 7 H s
Vector 30 Occ=0.000000D+00 E= 1.589239D-01
MO Center= 1.1D+00, -6.2D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.837160 3 C px 141 -10.285497 9 H s
131 9.277963 8 H s 14 7.564205 1 C s
45 -6.807738 2 C py 72 -6.547967 3 C s
121 6.525649 7 H s 74 5.058716 3 C py
43 -4.780063 2 C s 44 -4.230677 2 C px
Vector 31 Occ=0.000000D+00 E= 1.706203D-01
MO Center= -1.8D-01, 3.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.249962 2 C s 72 -28.217541 3 C s
91 6.715829 4 H s 44 5.841417 2 C px
121 -5.629710 7 H s 74 -5.583317 3 C py
16 -4.221752 1 C py 73 3.798526 3 C px
111 -3.433231 6 H s 45 -2.258012 2 C py
Vector 32 Occ=0.000000D+00 E= 1.877645D-01
MO Center= -1.3D+00, -1.8D-01, -3.9D-02, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.703307 3 C s 43 -16.191834 2 C s
45 6.650695 2 C py 74 4.269795 3 C py
101 -3.831976 5 H s 111 3.383737 6 H s
44 -2.593478 2 C px 121 -2.543413 7 H s
73 -2.469272 3 C px 100 2.191210 5 H s
Vector 33 Occ=0.000000D+00 E= 1.989023D-01
MO Center= -1.2D-01, -7.2D-02, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 35.142574 3 C s 43 -28.393118 2 C s
45 11.772195 2 C py 74 8.276254 3 C py
44 -7.105046 2 C px 73 -4.561231 3 C px
121 -3.059834 7 H s 68 -2.873016 3 C s
91 -2.772754 4 H s 39 2.677744 2 C s
Vector 34 Occ=0.000000D+00 E= 2.141248D-01
MO Center= 6.8D-01, -2.2D-01, 4.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.420611 2 C s 14 -32.926615 1 C s
72 -30.295328 3 C s 44 -10.685907 2 C px
45 -9.806128 2 C py 15 -9.262224 1 C px
121 5.066033 7 H s 73 4.609301 3 C px
140 3.420009 9 H s 39 -3.373530 2 C s
Vector 35 Occ=0.000000D+00 E= 2.242708D-01
MO Center= -2.6D-01, 3.8D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.015587 2 C s 72 -21.046482 3 C s
73 7.982139 3 C px 45 -4.440290 2 C py
141 -3.976916 9 H s 74 -2.751851 3 C py
120 -2.715093 7 H s 16 -2.665876 1 C py
90 2.604571 4 H s 110 -2.286456 6 H s
Vector 36 Occ=0.000000D+00 E= 2.571217D-01
MO Center= -4.9D-01, 1.4D-01, -8.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.296465 1 C s 44 16.106353 2 C px
43 -15.464343 2 C s 15 8.117369 1 C px
74 -6.375925 3 C py 121 -6.326353 7 H s
72 -6.198408 3 C s 73 -6.082391 3 C px
131 -5.946061 8 H s 141 4.944356 9 H s
Vector 37 Occ=0.000000D+00 E= 3.026519D-01
MO Center= -9.4D-01, 3.7D-01, -5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.564978 1 C s 43 -17.485448 2 C s
10 7.521018 1 C s 73 6.537225 3 C px
121 6.252046 7 H s 45 -6.185598 2 C py
39 -5.942416 2 C s 141 -5.402341 9 H s
100 -5.088337 5 H s 110 -4.981507 6 H s
Vector 38 Occ=0.000000D+00 E= 3.463579D-01
MO Center= 2.7D-01, -1.3D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.515791 1 C s 44 15.015795 2 C px
43 -12.443616 2 C s 73 -11.176217 3 C px
131 -7.889384 8 H s 74 -7.781075 3 C py
45 6.945690 2 C py 141 6.509434 9 H s
10 6.074187 1 C s 121 -6.057122 7 H s
Vector 39 Occ=0.000000D+00 E= 3.570920D-01
MO Center= 3.9D-01, -6.1D-01, 8.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.658836 3 C s 43 -11.088297 2 C s
68 -9.151031 3 C s 39 7.770967 2 C s
44 -4.929712 2 C px 74 4.458955 3 C py
45 4.435284 2 C py 41 -4.352992 2 C py
70 -4.082741 3 C py 73 -3.755418 3 C px
Vector 40 Occ=0.000000D+00 E= 4.185149D-01
MO Center= 2.8D-01, 4.7D-01, -7.2D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.316656 3 C s 43 -9.530238 2 C s
45 7.212944 2 C py 68 5.955553 3 C s
73 -5.696951 3 C px 141 4.045338 9 H s
121 -3.857974 7 H s 10 -3.085628 1 C s
64 -2.683150 3 C s 131 -2.529255 8 H s
Vector 41 Occ=0.000000D+00 E= 4.327505D-01
MO Center= -1.4D-01, -1.3D-01, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.248598 2 C s 14 -9.561356 1 C s
72 -6.750466 3 C s 39 -6.138097 2 C s
68 -2.862818 3 C s 35 2.843058 2 C s
10 -2.586448 1 C s 15 -2.420645 1 C px
141 2.332975 9 H s 74 -2.243869 3 C py
Vector 42 Occ=0.000000D+00 E= 4.369193D-01
MO Center= -1.5D-01, 1.6D-01, -9.6D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.833335 3 C s 43 -8.114449 2 C s
10 5.222612 1 C s 45 4.609462 2 C py
39 -3.213293 2 C s 74 3.179294 3 C py
121 -3.009355 7 H s 120 -2.411414 7 H s
90 -2.301247 4 H s 6 -1.444921 1 C s
Vector 43 Occ=0.000000D+00 E= 4.485006D-01
MO Center= -8.7D-01, 3.0D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.122435 2 C s 72 -15.290929 3 C s
45 -6.239576 2 C py 14 -3.727570 1 C s
10 -3.403950 1 C s 74 -3.079976 3 C py
17 -3.059452 1 C pz 68 -2.640630 3 C s
73 2.619335 3 C px 110 -2.465548 6 H s
Vector 44 Occ=0.000000D+00 E= 4.702443D-01
MO Center= -6.5D-01, 2.6D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.672040 2 C s 72 -5.722796 3 C s
14 -2.452979 1 C s 45 -1.898688 2 C py
101 -1.807530 5 H s 17 1.719805 1 C pz
73 1.492415 3 C px 13 -1.049592 1 C pz
111 1.015528 6 H s 91 0.917681 4 H s
Vector 45 Occ=0.000000D+00 E= 4.975282D-01
MO Center= 5.4D-01, -6.9D-01, 1.3D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.684977 3 C s 43 -11.835196 2 C s
45 5.330826 2 C py 14 4.744392 1 C s
10 3.833749 1 C s 68 -3.834947 3 C s
140 -2.947391 9 H s 16 -2.833293 1 C py
131 -2.400416 8 H s 141 -2.053894 9 H s
Vector 46 Occ=0.000000D+00 E= 5.332822D-01
MO Center= 5.9D-01, -4.1D-02, 4.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.325432 2 C s 14 -5.342344 1 C s
10 -4.906797 1 C s 72 -3.553394 3 C s
120 -1.669586 7 H s 110 1.565421 6 H s
121 -1.542133 7 H s 13 1.479954 1 C pz
130 1.472797 8 H s 6 1.450286 1 C s
Vector 47 Occ=0.000000D+00 E= 5.351494D-01
MO Center= 3.7D-01, -9.1D-02, 3.4D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.325819 2 C s 14 -9.930689 1 C s
10 -8.644749 1 C s 72 -7.465838 3 C s
120 -3.257488 7 H s 130 2.751550 8 H s
6 2.600653 1 C s 121 -2.527889 7 H s
39 2.477608 2 C s 100 1.855205 5 H s
Vector 48 Occ=0.000000D+00 E= 5.472520D-01
MO Center= 8.3D-01, -7.4D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.480495 3 C s 72 -11.234046 3 C s
43 5.939315 2 C s 14 4.530576 1 C s
64 -4.081557 3 C s 39 -3.726332 2 C s
140 -2.864074 9 H s 44 2.384192 2 C px
85 -2.296218 3 C dyy 82 -2.105831 3 C dxx
Vector 49 Occ=0.000000D+00 E= 5.561233D-01
MO Center= -1.6D+00, 3.9D-02, -3.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.752244 1 C s 43 -6.183765 2 C s
6 -5.007424 1 C s 14 4.988536 1 C s
110 -3.583582 6 H s 24 -3.062145 1 C dxx
100 -2.951353 5 H s 68 -2.713406 3 C s
27 -2.686554 1 C dyy 44 2.551204 2 C px
Vector 50 Occ=0.000000D+00 E= 5.586905D-01
MO Center= 8.5D-01, 4.6D-01, 4.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.710828 2 C s 39 -11.114518 2 C s
72 -9.204377 3 C s 68 3.630029 3 C s
14 -3.033153 1 C s 35 2.968678 2 C s
120 2.915206 7 H s 131 2.607890 8 H s
73 2.567239 3 C px 69 -2.200409 3 C px
Vector 51 Occ=0.000000D+00 E= 5.711242D-01
MO Center= -8.1D-01, 5.2D-01, 1.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.117039 1 C s 68 7.326450 3 C s
44 5.258150 2 C px 43 -4.173924 2 C s
10 3.662713 1 C s 90 -3.456486 4 H s
39 -3.435175 2 C s 12 3.189734 1 C py
72 -3.100997 3 C s 91 3.069392 4 H s
Vector 52 Occ=0.000000D+00 E= 5.726925D-01
MO Center= -1.1D+00, 9.3D-02, 4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.714606 1 C s 43 -5.386929 2 C s
10 4.344503 1 C s 13 3.327096 1 C pz
111 -2.897896 6 H s 44 2.739878 2 C px
100 -2.634761 5 H s 101 2.321726 5 H s
68 2.208022 3 C s 90 -1.920855 4 H s
Vector 53 Occ=0.000000D+00 E= 6.003248D-01
MO Center= 6.6D-01, -2.5D-01, -4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.562242 2 C s 42 2.021250 2 C pz
72 -1.994618 3 C s 46 -1.821189 2 C pz
71 -1.773966 3 C pz 39 -1.710057 2 C s
14 -1.549400 1 C s 75 1.412291 3 C pz
101 -1.012625 5 H s 17 1.003853 1 C pz
Vector 54 Occ=0.000000D+00 E= 6.061417D-01
MO Center= -2.8D-01, 2.1D-01, 6.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.650792 2 C s 39 16.637251 2 C s
10 -13.458298 1 C s 72 10.553849 3 C s
44 5.827111 2 C px 14 5.475214 1 C s
45 4.552022 2 C py 40 -4.212005 2 C px
35 -4.183902 2 C s 15 3.892121 1 C px
Vector 55 Occ=0.000000D+00 E= 6.307777D-01
MO Center= 5.2D-01, -4.0D-01, -4.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.431498 1 C s 39 -2.915637 2 C s
43 2.405855 2 C s 72 -1.762167 3 C s
13 -1.564896 1 C pz 110 -1.402550 6 H s
101 -1.121129 5 H s 6 -0.951820 1 C s
35 0.830232 2 C s 68 0.715208 3 C s
Vector 56 Occ=0.000000D+00 E= 6.856330D-01
MO Center= 3.7D-01, 4.9D-02, 9.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 7.580579 3 C px 10 -6.801130 1 C s
14 6.563895 1 C s 45 -5.729622 2 C py
120 5.363748 7 H s 44 -5.207560 2 C px
40 -4.815004 2 C px 140 -4.621623 9 H s
141 -4.495140 9 H s 130 4.439469 8 H s
Vector 57 Occ=0.000000D+00 E= 6.875305D-01
MO Center= -1.3D-01, 7.5D-02, 2.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.066028 1 C s 43 -20.035215 2 C s
44 10.580532 2 C px 39 7.422347 2 C s
73 -5.656974 3 C px 72 4.745472 3 C s
15 4.562733 1 C px 45 4.400227 2 C py
130 -3.915169 8 H s 131 -3.466484 8 H s
Vector 58 Occ=0.000000D+00 E= 6.983571D-01
MO Center= 1.8D-01, -4.8D-02, -8.7D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.633670 1 C s 43 -7.130808 2 C s
44 3.262069 2 C px 10 -2.456919 1 C s
15 2.441743 1 C px 100 -1.825034 5 H s
11 -1.678300 1 C px 39 1.651594 2 C s
40 -1.591615 2 C px 90 -1.471661 4 H s
Vector 59 Occ=0.000000D+00 E= 7.186163D-01
MO Center= 7.6D-01, -2.4D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.073560 3 C s 43 -17.911380 2 C s
68 -14.713836 3 C s 39 12.934994 2 C s
44 -6.297326 2 C px 74 6.187788 3 C py
70 -6.072945 3 C py 41 -5.755107 2 C py
45 5.380308 2 C py 40 5.262256 2 C px
Vector 60 Occ=0.000000D+00 E= 7.752509D-01
MO Center= 2.2D-01, -1.3D-01, 8.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.677457 2 C px 69 -3.139964 3 C px
43 -2.556150 2 C s 70 -2.407649 3 C py
44 -2.120078 2 C px 139 2.100006 9 H s
141 -2.051244 9 H s 73 1.971704 3 C px
131 1.916336 8 H s 14 1.824796 1 C s
Vector 61 Occ=0.000000D+00 E= 8.513111D-01
MO Center= -1.1D+00, 4.2D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.556776 3 C s 41 2.109911 2 C py
14 1.962977 1 C s 10 -1.696028 1 C s
72 -1.541094 3 C s 45 -1.087928 2 C py
12 -0.880071 1 C py 39 -0.877878 2 C s
119 -0.838613 7 H s 121 0.792899 7 H s
Vector 62 Occ=0.000000D+00 E= 8.812780D-01
MO Center= -3.2D-01, 4.2D-01, 9.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.859420 1 C s 68 -4.093851 3 C s
72 4.067925 3 C s 41 -3.849050 2 C py
14 -2.799976 1 C s 45 1.996986 2 C py
6 -1.894183 1 C s 119 1.654987 7 H s
27 -1.424634 1 C dyy 121 -1.404882 7 H s
Vector 63 Occ=0.000000D+00 E= 9.078276D-01
MO Center= 1.0D+00, -1.0D+00, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.664751 3 C px 73 -2.360206 3 C px
70 2.019446 3 C py 14 -1.877893 1 C s
141 1.826912 9 H s 131 -1.567344 8 H s
129 1.537101 8 H s 139 -1.485278 9 H s
39 -1.412040 2 C s 40 -1.192300 2 C px
Vector 64 Occ=0.000000D+00 E= 9.227562D-01
MO Center= -4.0D-01, 2.8D-01, -1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.967678 2 C s 41 -2.126102 2 C py
68 -2.027494 3 C s 69 1.467599 3 C px
14 1.374696 1 C s 42 -1.259328 2 C pz
43 -1.204207 2 C s 40 -0.812790 2 C px
35 -0.715110 2 C s 127 0.715304 7 H pz
Vector 65 Occ=0.000000D+00 E= 9.269263D-01
MO Center= -2.3D-01, 4.8D-02, -8.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.643990 2 C s 10 -7.394391 1 C s
14 5.242765 1 C s 41 -4.959131 2 C py
68 -4.633366 3 C s 40 -3.689870 2 C px
69 3.562435 3 C px 43 -3.418150 2 C s
35 -3.102037 2 C s 11 -3.082328 1 C px
Vector 66 Occ=0.000000D+00 E= 9.898121D-01
MO Center= 6.4D-01, -3.4D-01, 9.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.553769 2 C s 14 1.544013 1 C s
43 -1.464165 2 C s 28 -1.218007 1 C dyz
71 -1.171652 3 C pz 147 1.138656 9 H pz
10 -0.947982 1 C s 109 0.926960 6 H s
57 -0.735633 2 C dyz 40 -0.729072 2 C px
Vector 67 Occ=0.000000D+00 E= 1.018128D+00
MO Center= 5.7D-01, -4.1D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.182502 8 H pz 42 1.054970 2 C pz
68 -1.054601 3 C s 40 1.037223 2 C px
71 -1.036276 3 C pz 10 0.987398 1 C s
127 -0.910823 7 H pz 55 0.879380 2 C dxz
41 -0.821181 2 C py 72 0.761952 3 C s
Vector 68 Occ=0.000000D+00 E= 1.025234D+00
MO Center= 1.2D-01, 9.7D-02, -3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.482178 3 C s 10 6.143153 1 C s
40 5.185628 2 C px 43 -4.130045 2 C s
68 -2.983252 3 C s 41 -2.391950 2 C py
45 2.080635 2 C py 89 -1.930718 4 H s
12 1.829283 1 C py 11 1.644191 1 C px
Vector 69 Occ=0.000000D+00 E= 1.082783D+00
MO Center= -3.2D-01, 2.1D-02, -6.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.113130 2 C s 68 -7.324723 3 C s
14 -5.787498 1 C s 72 -5.086301 3 C s
70 -2.711695 3 C py 45 -2.527371 2 C py
35 2.301931 2 C s 69 1.953404 3 C px
44 -1.883784 2 C px 41 -1.808374 2 C py
Vector 70 Occ=0.000000D+00 E= 1.126051D+00
MO Center= -5.4D-02, 5.8D-02, 2.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.481522 1 C pz 86 2.032517 3 C dyz
42 -1.969770 2 C pz 39 -1.670427 2 C s
10 1.217048 1 C s 84 -1.060905 3 C dxz
100 -0.985217 5 H s 71 0.889575 3 C pz
57 0.857699 2 C dyz 97 -0.828539 4 H pz
Vector 71 Occ=0.000000D+00 E= 1.144591D+00
MO Center= 9.6D-02, 9.2D-02, -1.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.460658 3 C s 43 -4.913782 2 C s
64 -3.332212 3 C s 40 3.234181 2 C px
45 3.195296 2 C py 10 2.999656 1 C s
68 2.470666 3 C s 82 -2.442536 3 C dxx
87 -2.118001 3 C dzz 41 -2.038224 2 C py
Vector 72 Occ=0.000000D+00 E= 1.161918D+00
MO Center= -5.9D-01, 9.8D-02, -2.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.060336 1 C pz 109 2.249346 6 H s
68 -2.136404 3 C s 17 -1.631798 1 C pz
43 1.623028 2 C s 10 -1.534332 1 C s
99 -1.541395 5 H s 111 -1.483393 6 H s
28 -1.475998 1 C dyz 12 1.275130 1 C py
Vector 73 Occ=0.000000D+00 E= 1.173915D+00
MO Center= -7.6D-01, 5.9D-02, -1.6D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.302564 1 C s 12 -3.588792 1 C py
41 3.587013 2 C py 43 -3.507717 2 C s
68 2.932344 3 C s 39 -2.405895 2 C s
10 2.389702 1 C s 44 2.180483 2 C px
69 -1.769417 3 C px 70 1.611548 3 C py
Vector 74 Occ=0.000000D+00 E= 1.214285D+00
MO Center= -5.4D-01, 7.1D-02, -7.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.401993 3 C s 10 7.893151 1 C s
72 5.450049 3 C s 43 -4.702070 2 C s
11 4.286443 1 C px 64 3.903999 3 C s
35 -2.802081 2 C s 6 -2.654170 1 C s
85 2.657694 3 C dyy 56 -2.581466 2 C dyy
Vector 75 Occ=0.000000D+00 E= 1.246773D+00
MO Center= 1.6D-02, -3.9D-05, 2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.981009 3 C s 10 -4.331082 1 C s
14 3.603352 1 C s 43 -3.551510 2 C s
35 -3.083821 2 C s 70 2.997057 3 C py
53 -2.244912 2 C dxx 41 2.198113 2 C py
40 -2.181737 2 C px 6 1.975094 1 C s
Vector 76 Occ=0.000000D+00 E= 1.285055D+00
MO Center= -1.7D-01, 2.5D-02, -3.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.881686 1 C dxz 84 1.682499 3 C dxz
57 -1.450192 2 C dyz 28 -1.383285 1 C dyz
72 1.111303 3 C s 43 -0.957541 2 C s
68 -0.936813 3 C s 97 0.849390 4 H pz
115 0.769585 6 H px 83 0.699193 3 C dxy
Vector 77 Occ=0.000000D+00 E= 1.301922D+00
MO Center= 2.8D-01, -2.3D-01, 3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.279064 1 C s 68 -9.248127 3 C s
72 8.103464 3 C s 43 -7.098018 2 C s
40 6.082945 2 C px 70 -4.650074 3 C py
39 4.454977 2 C s 41 -3.123354 2 C py
11 3.107481 1 C px 73 -2.274660 3 C px
Vector 78 Occ=0.000000D+00 E= 1.339729D+00
MO Center= 1.1D-02, 4.5D-01, 1.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.216699 1 C s 39 -8.079917 2 C s
40 4.573365 2 C px 43 4.128956 2 C s
27 -2.840478 1 C dyy 14 -2.748603 1 C s
6 -2.625378 1 C s 68 -2.489146 3 C s
72 -2.437002 3 C s 11 2.282931 1 C px
Vector 79 Occ=0.000000D+00 E= 1.354663D+00
MO Center= -4.1D-01, 7.6D-02, 3.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.342923 3 C s 72 -3.830591 3 C s
43 3.224802 2 C s 13 2.103704 1 C pz
64 -2.013149 3 C s 55 1.820932 2 C dxz
57 -1.807311 2 C dyz 86 -1.793218 3 C dyz
100 -1.698597 5 H s 82 -1.559413 3 C dxx
Vector 80 Occ=0.000000D+00 E= 1.370610D+00
MO Center= -3.5D-01, 2.0D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.267338 2 C s 72 -11.028510 3 C s
68 9.675533 3 C s 39 -7.408616 2 C s
64 -3.139998 3 C s 45 -2.567030 2 C py
87 -2.315095 3 C dzz 41 2.252868 2 C py
70 2.218620 3 C py 82 -2.051419 3 C dxx
Vector 81 Occ=0.000000D+00 E= 1.391127D+00
MO Center= -5.6D-01, 3.2D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.984214 2 C s 43 -7.210810 2 C s
68 -4.499095 3 C s 24 -3.750535 1 C dxx
6 -3.707942 1 C s 72 3.450477 3 C s
35 -3.011569 2 C s 40 -2.980921 2 C px
56 -2.598928 2 C dyy 58 -2.601718 2 C dzz
Vector 82 Occ=0.000000D+00 E= 1.433563D+00
MO Center= 2.2D-02, 2.7D-01, -2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.600163 2 C s 43 -7.090213 2 C s
72 4.924023 3 C s 12 2.988672 1 C py
89 -2.893752 4 H s 129 2.414285 8 H s
83 -1.804509 3 C dxy 69 1.789664 3 C px
90 -1.788783 4 H s 25 -1.678416 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.445762D+00
MO Center= -7.7D-01, 4.5D-01, -5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.289224 1 C dyz 99 3.021262 5 H s
109 -3.014938 6 H s 13 -2.485675 1 C pz
57 -2.392704 2 C dyz 101 -1.533513 5 H s
9 -1.525643 1 C pz 117 -1.420409 6 H pz
39 1.369353 2 C s 84 1.317732 3 C dxz
Vector 84 Occ=0.000000D+00 E= 1.457902D+00
MO Center= 5.3D-01, -6.4D-02, 9.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.686023 2 C s 43 -4.410931 2 C s
44 -4.406579 2 C px 41 -4.306523 2 C py
72 4.049294 3 C s 10 -3.823193 1 C s
69 3.448999 3 C px 74 3.331011 3 C py
68 -3.132834 3 C s 140 -2.980562 9 H s
Vector 85 Occ=0.000000D+00 E= 1.487698D+00
MO Center= 4.0D-01, -2.2D-01, 5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.160640 2 C s 68 -10.024476 3 C s
10 -9.171262 1 C s 72 6.055254 3 C s
6 4.309604 1 C s 85 4.330382 3 C dyy
64 4.217947 3 C s 43 -4.187938 2 C s
29 3.938768 1 C dzz 35 -3.953029 2 C s
Vector 86 Occ=0.000000D+00 E= 1.512175D+00
MO Center= 4.3D-01, -8.8D-01, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.031293 1 C s 68 7.053624 3 C s
43 -6.462873 2 C s 44 5.763234 2 C px
10 4.437618 1 C s 130 -3.924299 8 H s
39 -3.665578 2 C s 73 -2.886402 3 C px
121 -2.677203 7 H s 129 -2.616803 8 H s
Vector 87 Occ=0.000000D+00 E= 1.520889D+00
MO Center= -3.4D-01, 5.3D-02, -8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.263913 1 C dxz 55 2.809859 2 C dxz
109 -2.547593 6 H s 99 1.831821 5 H s
13 -1.662382 1 C pz 86 -1.396568 3 C dyz
117 -1.332298 6 H pz 14 -1.319909 1 C s
84 -1.295752 3 C dxz 110 -1.270136 6 H s
Vector 88 Occ=0.000000D+00 E= 1.530962D+00
MO Center= 3.6D-01, 2.1D-02, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.744349 2 C s 14 10.181140 1 C s
39 8.738267 2 C s 10 7.036746 1 C s
44 4.952624 2 C px 73 -4.101403 3 C px
72 3.466142 3 C s 45 3.054023 2 C py
120 -3.044359 7 H s 40 2.486609 2 C px
Vector 89 Occ=0.000000D+00 E= 1.553459D+00
MO Center= -6.6D-01, -5.6D-02, -6.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.985589 1 C s 14 6.140464 1 C s
39 -4.810338 2 C s 43 -3.040063 2 C s
100 -3.041407 5 H s 110 -2.995706 6 H s
73 2.581383 3 C px 120 2.519898 7 H s
45 -2.372041 2 C py 24 -2.202130 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.616600D+00
MO Center= -3.4D-01, 1.7D-02, -4.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.697908 2 C s 43 -5.993645 2 C s
14 5.907630 1 C s 6 5.720001 1 C s
68 -5.459138 3 C s 10 -5.140138 1 C s
27 3.847951 1 C dyy 89 -3.758221 4 H s
29 3.496433 1 C dzz 139 3.269113 9 H s
Vector 91 Occ=0.000000D+00 E= 1.690219D+00
MO Center= -3.9D-01, 2.5D-01, -8.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.138414 1 C s 68 5.904356 3 C s
72 -4.820098 3 C s 54 4.583749 2 C dxy
6 4.188686 1 C s 10 -3.545902 1 C s
25 3.549981 1 C dxy 27 3.300796 1 C dyy
24 2.502569 1 C dxx 56 -2.503754 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.893513D+00
MO Center= 1.9D-01, -1.4D-01, 1.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.774725 7 H s 56 -7.837712 2 C dyy
82 7.139348 3 C dxx 139 -6.819914 9 H s
54 -6.613556 2 C dxy 39 5.456081 2 C s
35 -4.790421 2 C s 10 -4.468958 1 C s
68 -4.476592 3 C s 64 3.419118 3 C s
Vector 93 Occ=0.000000D+00 E= 1.967127D+00
MO Center= 4.9D-01, -3.1D-02, 4.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.573760 2 C dxx 129 6.481041 8 H s
64 -6.202686 3 C s 85 -5.938036 3 C dyy
43 5.700927 2 C s 6 -5.240566 1 C s
82 -4.884682 3 C dxx 10 4.781762 1 C s
14 -4.706495 1 C s 35 4.434323 2 C s
Vector 94 Occ=0.000000D+00 E= 2.596863D+00
MO Center= -1.1D+00, 1.8D-02, -8.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.710244 5 H s 109 -2.497272 6 H s
13 -1.742640 1 C pz 17 1.250737 1 C pz
98 -1.080469 5 H s 39 1.048157 2 C s
108 0.988356 6 H s 101 -0.924529 5 H s
68 -0.830423 3 C s 111 0.820134 6 H s
Vector 95 Occ=0.000000D+00 E= 2.669388D+00
MO Center= -1.1D+00, 7.5D-01, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.128628 2 C s 72 -4.781684 3 C s
89 -4.034696 4 H s 14 -3.012055 1 C s
12 2.186261 1 C py 39 -2.081202 2 C s
91 1.430417 4 H s 45 -1.393184 2 C py
16 -1.344946 1 C py 88 1.340287 4 H s
Vector 96 Occ=0.000000D+00 E= 2.721760D+00
MO Center= 2.4D-01, -2.5D-01, 2.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.746817 7 H s 129 -3.637777 8 H s
10 -3.322736 1 C s 14 3.295910 1 C s
39 2.392174 2 C s 72 -2.196788 3 C s
64 1.904086 3 C s 35 -1.883674 2 C s
56 -1.705828 2 C dyy 82 1.495178 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768004D+00
MO Center= 5.6D-01, -5.0D-02, 6.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.206290 2 C pz 67 1.068461 3 C pz
34 -0.953147 2 C pz 26 -0.860427 1 C dxz
63 -0.854144 3 C pz 14 -0.503057 1 C s
55 -0.498617 2 C dxz 43 0.439528 2 C s
101 -0.407061 5 H s 111 0.387634 6 H s
Vector 98 Occ=0.000000D+00 E= 2.834626D+00
MO Center= 1.4D+00, -3.5D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.087403 3 C s 139 5.083847 9 H s
43 -4.774124 2 C s 64 -2.597901 3 C s
45 2.251124 2 C py 129 2.194859 8 H s
85 -2.181231 3 C dyy 119 2.065125 7 H s
41 -1.898780 2 C py 145 -1.823726 9 H px
Vector 99 Occ=0.000000D+00 E= 2.885514D+00
MO Center= 5.4D-01, -2.9D-01, 9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.290382 5 H s 67 -1.233968 3 C pz
38 1.223025 2 C pz 109 0.936846 6 H s
63 0.879825 3 C pz 13 0.860252 1 C pz
34 -0.844162 2 C pz 86 -0.686078 3 C dyz
17 -0.576383 1 C pz 9 0.565578 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.963673D+00
MO Center= 3.0D-01, -2.4D-01, 5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.651471 1 C s 43 -4.019694 2 C s
39 3.693904 2 C s 129 3.692195 8 H s
69 3.219625 3 C px 41 -2.863272 2 C py
40 -2.669003 2 C px 89 2.187869 4 H s
10 -1.970149 1 C s 72 1.842922 3 C s
Vector 101 Occ=0.000000D+00 E= 3.057528D+00
MO Center= -6.2D-01, 7.1D-02, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.332811 6 H s 6 4.160788 1 C s
99 -3.875409 5 H s 14 -3.700851 1 C s
89 -3.570544 4 H s 119 3.130901 7 H s
35 -2.747002 2 C s 39 2.751487 2 C s
64 2.671725 3 C s 68 -2.673412 3 C s
Vector 102 Occ=0.000000D+00 E= 3.089187D+00
MO Center= 5.4D-02, -1.1D-01, 7.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.243978 5 H s 13 -1.346193 1 C pz
78 -0.990799 3 C dxz 51 -0.925992 2 C dyz
6 -0.730325 1 C s 28 0.708102 1 C dyz
119 -0.663089 7 H s 109 -0.645847 6 H s
9 -0.641725 1 C pz 22 -0.586174 1 C dyz
Vector 103 Occ=0.000000D+00 E= 3.145255D+00
MO Center= -3.5D-01, 6.4D-02, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.036678 7 H s 39 2.416439 2 C s
72 2.355373 3 C s 35 -2.328581 2 C s
43 -2.338378 2 C s 10 -2.257507 1 C s
109 -2.160902 6 H s 99 -2.124693 5 H s
85 2.053702 3 C dyy 64 1.896079 3 C s
Vector 104 Occ=0.000000D+00 E= 3.166849D+00
MO Center= 6.8D-01, -4.3D-01, 8.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.478027 6 H s 80 -1.220447 3 C dyz
119 -1.191768 7 H s 10 1.182658 1 C s
13 1.109829 1 C pz 35 1.073191 2 C s
39 -0.896326 2 C s 53 0.889624 2 C dxx
26 -0.843608 1 C dxz 49 -0.821109 2 C dxz
Vector 105 Occ=0.000000D+00 E= 3.173489D+00
MO Center= 1.4D-01, -3.1D-02, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.432046 1 C s 53 2.107846 2 C dxx
35 1.867463 2 C s 119 -1.632938 7 H s
70 -1.557476 3 C py 85 -1.544980 3 C dyy
40 1.287180 2 C px 89 1.291136 4 H s
109 -1.171336 6 H s 139 1.011719 9 H s
Vector 106 Occ=0.000000D+00 E= 3.192548D+00
MO Center= 4.1D-01, -4.3D-02, 4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.282079 3 C s 64 -2.578484 3 C s
119 -2.347779 7 H s 139 1.990384 9 H s
82 -1.883047 3 C dxx 10 1.670529 1 C s
69 -1.448591 3 C px 87 -1.359446 3 C dzz
89 -1.359749 4 H s 54 -1.303530 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.214095D+00
MO Center= -7.8D-01, 1.4D-01, -8.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.628887 1 C dxz 99 1.401826 5 H s
28 1.206408 1 C dyz 20 -1.114760 1 C dxz
109 -1.106177 6 H s 57 -0.905367 2 C dyz
51 0.643631 2 C dyz 22 -0.601338 1 C dyz
68 0.593606 3 C s 13 -0.581247 1 C pz
Vector 108 Occ=0.000000D+00 E= 3.319430D+00
MO Center= 5.7D-02, 2.1D-01, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.132134 2 C s 40 -1.786140 2 C px
10 -1.621927 1 C s 119 1.510115 7 H s
69 1.198991 3 C px 72 -1.172745 3 C s
83 1.071408 3 C dxy 68 -0.971767 3 C s
27 0.943641 1 C dyy 11 -0.902746 1 C px
Vector 109 Occ=0.000000D+00 E= 3.378864D+00
MO Center= 4.6D-01, 1.2D-01, 3.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.264878 1 C s 39 -3.079277 2 C s
40 2.973449 2 C px 85 -2.099045 3 C dyy
83 -1.721760 3 C dxy 73 -1.692127 3 C px
129 1.683003 8 H s 72 1.668060 3 C s
69 -1.657477 3 C px 53 1.625361 2 C dxx
Vector 110 Occ=0.000000D+00 E= 3.406843D+00
MO Center= -7.9D-02, -2.3D-03, -1.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.570784 1 C s 72 2.315369 3 C s
40 2.103688 2 C px 43 -1.984000 2 C s
11 1.237116 1 C px 68 -1.073584 3 C s
39 -1.064878 2 C s 14 0.921611 1 C s
49 -0.887734 2 C dxz 45 0.780853 2 C py
Vector 111 Occ=0.000000D+00 E= 3.425108D+00
MO Center= 2.5D-01, -1.9D-01, 3.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.325157 1 C s 72 5.286487 3 C s
68 -4.969207 3 C s 43 -4.128036 2 C s
40 3.156393 2 C px 11 2.669027 1 C px
6 -2.056333 1 C s 70 -1.649492 3 C py
44 -1.633921 2 C px 27 -1.567070 1 C dyy
Vector 112 Occ=0.000000D+00 E= 3.516127D+00
MO Center= -7.7D-01, 3.4D-01, -7.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.995273 3 C s 39 -3.283848 2 C s
41 2.975980 2 C py 139 -2.548442 9 H s
25 -2.164152 1 C dxy 99 2.115214 5 H s
72 -1.852710 3 C s 129 -1.729537 8 H s
43 1.635618 2 C s 64 1.617199 3 C s
Vector 113 Occ=0.000000D+00 E= 3.555639D+00
MO Center= -3.1D-01, 1.4D-01, -3.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -2.036737 1 C dyz 13 1.860353 1 C pz
109 1.609564 6 H s 99 -1.539042 5 H s
9 1.374312 1 C pz 89 -1.274338 4 H s
72 1.231916 3 C s 55 1.204477 2 C dxz
44 -1.054312 2 C px 12 0.996022 1 C py
Vector 114 Occ=0.000000D+00 E= 3.574782D+00
MO Center= -6.8D-01, 2.7D-01, -9.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.823737 1 C pz 109 2.596360 6 H s
99 -2.492514 5 H s 26 -1.844863 1 C dxz
13 1.584889 1 C pz 28 -1.206384 1 C dyz
68 1.193879 3 C s 5 -1.104110 1 C pz
117 1.095548 6 H pz 39 -1.039568 2 C s
Vector 115 Occ=0.000000D+00 E= 3.592651D+00
MO Center= 7.0D-02, -1.8D-01, -5.3D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.181918 2 C s 43 -2.494987 2 C s
119 -2.333845 7 H s 66 -1.964714 3 C py
35 1.930658 2 C s 8 1.776115 1 C py
68 -1.770741 3 C s 53 1.595877 2 C dxx
89 -1.593849 4 H s 109 1.592974 6 H s
Vector 116 Occ=0.000000D+00 E= 3.595327D+00
MO Center= -6.9D-02, -3.3D-02, -3.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.340716 1 C s 89 2.312341 4 H s
129 -2.077261 8 H s 54 -1.894862 2 C dxy
12 -1.771328 1 C py 44 1.754141 2 C px
8 -1.627594 1 C py 28 -1.579121 1 C dyz
56 -1.461489 2 C dyy 6 -1.454130 1 C s
Vector 117 Occ=0.000000D+00 E= 3.667077D+00
MO Center= -1.7D-01, 4.3D-02, -7.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.357837 8 H s 64 4.087715 3 C s
53 -3.721740 2 C dxx 14 -3.653251 1 C s
85 3.599586 3 C dyy 43 3.138161 2 C s
119 3.112677 7 H s 83 2.754335 3 C dxy
139 -2.742168 9 H s 39 -2.627368 2 C s
Vector 118 Occ=0.000000D+00 E= 3.669559D+00
MO Center= 2.6D-01, -6.5D-02, 6.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.105470 3 C s 129 -2.072287 8 H s
85 1.652239 3 C dyy 139 -1.649128 9 H s
82 1.505353 3 C dxx 109 1.358637 6 H s
53 -1.322132 2 C dxx 99 -1.304579 5 H s
57 1.266300 2 C dyz 9 1.247096 1 C pz
Vector 119 Occ=0.000000D+00 E= 3.721937D+00
MO Center= -5.5D-02, 1.5D-01, -1.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.661909 7 H s 72 3.135708 3 C s
89 -2.991022 4 H s 54 -2.860075 2 C dxy
37 -2.735234 2 C py 43 -2.496046 2 C s
25 -1.923570 1 C dxy 139 1.822265 9 H s
8 1.692996 1 C py 64 -1.688030 3 C s
Vector 120 Occ=0.000000D+00 E= 3.781929D+00
MO Center= 1.2D-01, -1.6D-01, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.770083 2 C dxy 139 2.716757 9 H s
83 -2.624772 3 C dxy 68 2.303395 3 C s
70 2.267740 3 C py 39 -2.116142 2 C s
65 -2.007298 3 C px 66 1.842674 3 C py
41 1.796548 2 C py 37 1.744158 2 C py
Vector 121 Occ=0.000000D+00 E= 3.803645D+00
MO Center= -1.4D+00, 3.5D-01, -6.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.114216 2 C s 14 -0.770629 1 C s
54 -0.706315 2 C dxy 72 -0.709356 3 C s
83 0.698878 3 C dxy 129 -0.697207 8 H s
94 0.691738 4 H pz 103 -0.659477 5 H py
56 0.651481 2 C dyy 139 -0.582835 9 H s
Vector 122 Occ=0.000000D+00 E= 3.836944D+00
MO Center= 3.9D-01, -1.3D-02, 4.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.401866 9 H s 82 -3.305239 3 C dxx
56 3.254535 2 C dyy 119 -2.886321 7 H s
6 2.234323 1 C s 14 -1.971962 1 C s
29 1.853170 1 C dzz 109 -1.633334 6 H s
65 -1.605118 3 C px 44 -1.577233 2 C px
Vector 123 Occ=0.000000D+00 E= 3.935785D+00
MO Center= 4.8D-01, -4.3D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.106554 1 C s 43 -1.084772 2 C s
68 -1.076272 3 C s 65 -0.936192 3 C px
10 0.911196 1 C s 139 0.882428 9 H s
39 0.831621 2 C s 54 0.691497 2 C dxy
56 -0.686402 2 C dyy 53 0.673177 2 C dxx
Vector 124 Occ=0.000000D+00 E= 3.937444D+00
MO Center= 9.7D-01, -3.4D-01, 1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.682653 2 C dxz 134 0.660206 8 H pz
124 0.619273 7 H pz 144 0.595916 9 H pz
137 -0.577139 8 H pz 127 -0.571996 7 H pz
57 0.556689 2 C dyz 49 -0.475374 2 C dxz
86 -0.473939 3 C dyz 80 0.453713 3 C dyz
Vector 125 Occ=0.000000D+00 E= 3.948320D+00
MO Center= -1.1D+00, -1.7D-02, -1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.865221 1 C dxz 112 -0.718902 6 H px
9 -0.711299 1 C pz 102 0.636748 5 H px
99 0.587051 5 H s 68 0.548080 3 C s
107 -0.547883 5 H pz 115 0.537554 6 H px
20 -0.528077 1 C dxz 109 -0.441499 6 H s
Vector 126 Occ=0.000000D+00 E= 3.993128D+00
MO Center= 1.2D+00, -1.0D+00, 2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.889268 3 C dxz 84 -0.886956 3 C dxz
134 0.763106 8 H pz 144 -0.743593 9 H pz
137 -0.675160 8 H pz 147 0.662400 9 H pz
86 -0.643911 3 C dyz 80 0.629093 3 C dyz
55 0.251729 2 C dxz 43 -0.231957 2 C s
Vector 127 Occ=0.000000D+00 E= 4.019284D+00
MO Center= 8.0D-01, 2.6D-01, 6.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.858928 7 H pz 57 0.811395 2 C dyz
127 -0.798538 7 H pz 51 -0.732648 2 C dyz
43 0.553872 2 C s 144 -0.537498 9 H pz
147 0.504996 9 H pz 42 0.473065 2 C pz
72 -0.469797 3 C s 134 -0.471862 8 H pz
Vector 128 Occ=0.000000D+00 E= 4.045938D+00
MO Center= -7.2D-01, 3.1D-01, -9.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.025725 1 C s 39 -3.098008 2 C s
68 2.196895 3 C s 72 -1.722113 3 C s
36 -1.424453 2 C px 119 1.393897 7 H s
139 -1.375788 9 H s 11 -1.349539 1 C px
7 -1.338712 1 C px 43 -1.298005 2 C s
Vector 129 Occ=0.000000D+00 E= 4.075404D+00
MO Center= -6.0D-01, 5.9D-02, -2.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.152258 3 C s 43 2.888376 2 C s
39 -1.988368 2 C s 45 -1.357791 2 C py
83 1.233763 3 C dxy 6 1.063174 1 C s
56 0.914671 2 C dyy 53 -0.843139 2 C dxx
82 -0.828511 3 C dxx 54 0.808087 2 C dxy
Vector 130 Occ=0.000000D+00 E= 4.113400D+00
MO Center= -1.4D+00, 7.7D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.072873 1 C pz 28 0.959538 1 C dyz
94 0.941146 4 H pz 97 -0.922368 4 H pz
22 -0.638267 1 C dyz 9 -0.545084 1 C pz
20 0.508589 1 C dxz 103 0.464192 5 H py
42 -0.442361 2 C pz 26 -0.405881 1 C dxz
Vector 131 Occ=0.000000D+00 E= 4.120325D+00
MO Center= -5.5D-03, 4.0D-01, -3.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.451986 1 C s 40 2.258149 2 C px
72 2.058661 3 C s 39 -1.865324 2 C s
43 -1.548346 2 C s 119 -1.508230 7 H s
27 -1.493953 1 C dyy 54 -1.463424 2 C dxy
35 1.412479 2 C s 56 1.292895 2 C dyy
Vector 132 Occ=0.000000D+00 E= 4.162024D+00
MO Center= -5.2D-01, 1.4D-01, -1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.824268 3 C dyy 129 1.817752 8 H s
53 1.735909 2 C dxx 12 1.312455 1 C py
54 -1.277972 2 C dxy 119 1.205412 7 H s
83 -1.152743 3 C dxy 56 -1.143540 2 C dyy
64 -1.065756 3 C s 6 -0.992440 1 C s
Vector 133 Occ=0.000000D+00 E= 4.238002D+00
MO Center= 1.8D-01, 4.9D-01, -1.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.737739 3 C s 10 -3.085144 1 C s
41 3.073798 2 C py 39 -2.549290 2 C s
40 -2.361334 2 C px 72 -2.352662 3 C s
70 1.858074 3 C py 43 1.774941 2 C s
11 -1.362000 1 C px 85 -1.363310 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.288486D+00
MO Center= -5.2D-01, -4.0D-01, -7.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.146292 2 C s 68 -3.669903 3 C s
10 -2.901746 1 C s 72 1.987422 3 C s
35 -1.889777 2 C s 119 1.848671 7 H s
43 -1.818266 2 C s 56 -1.724076 2 C dyy
82 1.718847 3 C dxx 64 1.595360 3 C s
Vector 135 Occ=0.000000D+00 E= 4.439806D+00
MO Center= -5.4D-02, -3.3D-02, -1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.063530 2 C s 139 3.072736 9 H s
68 -2.534297 3 C s 43 -2.458767 2 C s
14 2.371446 1 C s 82 -2.332508 3 C dxx
119 -1.935887 7 H s 129 1.660029 8 H s
54 1.636638 2 C dxy 145 -1.341840 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641303D+00
MO Center= 7.1D-01, -3.6D-01, 9.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.395484 1 C s 43 -3.637449 2 C s
68 2.535449 3 C s 129 -2.378264 8 H s
44 1.932195 2 C px 85 1.847709 3 C dyy
53 -1.830576 2 C dxx 35 -1.677522 2 C s
139 -1.679013 9 H s 6 1.441912 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903254D+00
MO Center= 6.8D-02, 3.0D-01, -1.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.028610 2 C dxx 139 1.772743 9 H s
6 -1.763700 1 C s 7 -1.641511 1 C px
14 -1.634695 1 C s 24 -1.498041 1 C dxx
36 -1.398715 2 C px 10 1.371073 1 C s
64 -1.348571 3 C s 82 -1.333360 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.057196D+00
MO Center= -1.3D+00, 2.9D-02, -5.1D-02, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.380300 1 C pz 22 -1.122903 1 C dyz
20 -0.992648 1 C dxz 99 -0.936920 5 H s
109 0.824735 6 H s 104 0.739797 5 H pz
114 0.676678 6 H pz 100 0.598110 5 H s
44 0.499318 2 C px 103 -0.460442 5 H py
Vector 139 Occ=0.000000D+00 E= 5.084773D+00
MO Center= 1.7D-01, -5.3D-01, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.677950 2 C s 72 -1.824693 3 C s
73 1.776491 3 C px 119 1.714765 7 H s
44 -1.596140 2 C px 14 -1.468154 1 C s
66 -1.235304 3 C py 45 -1.221001 2 C py
130 1.163841 8 H s 56 -1.029984 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.134756D+00
MO Center= -7.7D-01, 4.3D-01, -7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.084727 2 C dxy 72 -1.736103 3 C s
43 1.565559 2 C s 8 1.445906 1 C py
44 1.160923 2 C px 89 -1.056198 4 H s
66 1.035291 3 C py 74 -0.924228 3 C py
93 0.896234 4 H py 19 -0.808057 1 C dxy
Vector 141 Occ=0.000000D+00 E= 5.191919D+00
MO Center= 8.9D-01, -8.3D-03, 9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.419227 2 C py 66 2.159161 3 C py
43 -2.120758 2 C s 83 -1.959296 3 C dxy
65 -1.824021 3 C px 54 1.587193 2 C dxy
35 -1.448228 2 C s 39 1.362814 2 C s
72 1.307327 3 C s 48 1.245269 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651108D+00
MO Center= 6.9D-01, -2.1D-01, 8.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.318868 3 C s 39 4.635581 2 C s
35 4.479270 2 C s 43 -4.305996 2 C s
68 3.379648 3 C s 14 2.869858 1 C s
76 -2.279249 3 C dxx 79 -2.255659 3 C dyy
81 -2.260911 3 C dzz 47 -2.231760 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.815133D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.146248 1 C s 6 6.554461 1 C s
21 -3.147744 1 C dyy 23 -3.156839 1 C dzz
18 -3.117540 1 C dxx 43 -2.731778 2 C s
27 -2.532265 1 C dyy 29 -2.432738 1 C dzz
24 -2.412233 1 C dxx 14 1.895355 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954750D+00
MO Center= 6.1D-01, -1.5D-01, 6.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.870715 2 C s 68 -5.891913 3 C s
35 4.354448 2 C s 64 -4.281168 3 C s
72 3.265806 3 C s 43 -3.121218 2 C s
10 -2.716941 1 C s 50 -2.299086 2 C dyy
52 -2.287648 2 C dzz 47 -2.253152 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463325D+01
MO Center= 6.7D-01, -2.3D-01, 8.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.136668 2 C s 43 -5.142054 2 C s
64 4.904910 3 C s 68 4.488335 3 C s
35 3.577173 2 C s 14 3.453030 1 C s
60 -3.246279 3 C s 31 -2.935120 2 C s
53 -2.051183 2 C dxx 56 -2.029415 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.533001D+01
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.700099 1 C s 6 5.822736 1 C s
2 -4.470058 1 C s 27 -2.833690 1 C dyy
23 -2.743222 1 C dzz 21 -2.725173 1 C dyy
18 -2.693472 1 C dxx 24 -2.675097 1 C dxx
29 -2.611284 1 C dzz 1 2.510033 1 C s
Vector 147 Occ=0.000000D+00 E= 3.564692D+01
MO Center= 6.5D-01, -1.5D-01, 7.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.370082 2 C s 68 -7.002190 3 C s
43 -4.678595 2 C s 72 4.413244 3 C s
35 4.162626 2 C s 64 -3.801414 3 C s
31 -3.401236 2 C s 60 3.073606 3 C s
53 -2.421001 2 C dxx 58 -2.339847 2 C dzz
center of mass
--------------
x = 0.05174829 y = -0.00298856 z = 0.00383097
moments of inertia (a.u.)
------------------
69.466303594297 59.656624275192 -19.199719304901
59.656624275192 165.244710318979 9.741790412590
-19.199719304901 9.741790412590 218.280550690940
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.145299 -0.072650 -0.072650 -0.000000
1 0 1 0 0.066222 0.033111 0.033111 0.000000
1 0 0 1 -0.015644 -0.007822 -0.007822 0.000000
2 2 0 0 -14.642392 -58.055401 -58.055401 101.468410
2 1 1 0 0.043654 17.823547 17.823547 -35.603440
2 1 0 1 0.183296 -5.903026 -5.903026 11.989348
2 0 2 0 -14.257351 -28.830727 -28.830727 43.404102
2 0 1 1 -0.113529 2.985199 2.985199 -6.083927
2 0 0 2 -16.336297 -11.766295 -11.766295 7.196294
Task times cpu: 17.3s wall: 17.5s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17374225 0.38174446 -0.14525113
2 C 6.0000 0.31666275 0.35178346 0.00395087
3 C 6.0000 1.05050875 -0.74435954 0.15555188
4 H 1.0000 -1.56032125 1.39906146 -0.05093713
5 H 1.0000 -1.65449925 -0.20933654 0.63855088
6 H 1.0000 -1.48731125 -0.01592354 -1.11014513
7 H 1.0000 0.81613975 1.31596146 -0.00686613
8 H 1.0000 0.60072575 -1.72974354 0.17485288
9 H 1.0000 2.12469075 -0.69502954 0.26903488
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8572463502
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22834
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62070
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12102
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 168.41783
24 Torsion 3 2 1 5 49.99781
25 Torsion 3 2 1 6 -70.51675
26 Torsion 4 1 2 7 -11.02414
27 Torsion 5 1 2 7 -129.44415
28 Torsion 6 1 2 7 110.04129
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17374225 0.38174446 -0.14525113
C 0.31666275 0.35178346 0.00395087
C 1.05050875 -0.74435954 0.15555188
H -1.56032125 1.39906146 -0.05093713
H -1.65449925 -0.20933654 0.63855088
H -1.48731125 -0.01592354 -1.11014513
H 0.81613975 1.31596146 -0.00686613
H 0.60072575 -1.72974354 0.17485288
H 2.12469075 -0.69502954 0.26903488
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 245.8
Time prior to 1st pass: 245.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9484338058 -1.89D+02 4.27D-04 8.12D-03 249.9
d= 0,ls=0.0,diis 2 -117.9499746768 -1.54D-03 5.91D-05 5.51D-05 254.1
d= 0,ls=0.0,diis 3 -117.9499910687 -1.64D-05 1.06D-05 1.16D-06 258.3
d= 0,ls=0.0,diis 4 -117.9499909331 1.36D-07 5.11D-06 2.49D-06 262.9
Total DFT energy = -117.949990933137
One electron energy = -297.137190603291
Coulomb energy = 126.840028869543
Exchange-Corr. energy = -18.510075549578
Nuclear repulsion energy = 70.857246350189
Numeric. integr. density = 24.000005603767
Total iterative time = 17.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017826D+01
MO Center= 3.2D-01, 3.5D-01, 4.0D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564822 2 C s 31 0.452875 2 C s
39 0.069284 2 C s 43 -0.047778 2 C s
35 0.030017 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016851D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452964 1 C s
10 0.059384 1 C s 6 0.035094 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016254D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564842 3 C s 60 0.452936 3 C s
68 0.058596 3 C s 64 0.036470 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907263D-01
MO Center= 8.0D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343696 2 C s 64 0.256653 3 C s
6 0.254047 1 C s 39 0.137432 2 C s
31 -0.128628 2 C s 60 -0.096707 3 C s
68 0.097143 3 C s 2 -0.093473 1 C s
30 -0.086622 2 C s 10 0.083284 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894377D-01
MO Center= -2.6D-01, 5.1D-03, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341023 1 C s 64 -0.307924 3 C s
10 0.149948 1 C s 2 -0.126061 1 C s
68 -0.115188 3 C s 36 -0.111774 2 C px
60 0.110594 3 C s 89 0.087345 4 H s
1 -0.084110 1 C s 32 -0.080067 2 C px
Vector 6 Occ=2.000000D+00 E=-5.570749D-01
MO Center= 3.8D-01, -7.4D-02, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301611 2 C s 64 -0.233225 3 C s
119 0.138135 7 H s 39 0.134185 2 C s
6 -0.129707 1 C s 129 -0.116446 8 H s
66 0.115562 3 C py 118 0.114307 7 H s
68 -0.109233 3 C s 31 -0.101876 2 C s
Vector 7 Occ=2.000000D+00 E=-4.704326D-01
MO Center= 4.7D-01, 1.7D-03, 6.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205623 3 C px 139 0.173487 9 H s
37 0.162274 2 C py 61 0.151575 3 C px
138 0.125111 9 H s 8 0.122014 1 C py
89 0.121448 4 H s 119 0.121983 7 H s
33 0.119651 2 C py 69 0.096331 3 C px
Vector 8 Occ=2.000000D+00 E=-4.276775D-01
MO Center= 7.1D-03, -3.2D-01, -2.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222923 3 C py 129 -0.181928 8 H s
36 0.171450 2 C px 62 0.163790 3 C py
7 -0.151680 1 C px 128 -0.124927 8 H s
37 -0.121695 2 C py 32 0.120386 2 C px
8 -0.116736 1 C py 70 0.112912 3 C py
Vector 9 Occ=2.000000D+00 E=-4.195439D-01
MO Center= -1.1D+00, 1.7D-01, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.272309 1 C pz 109 -0.202129 6 H s
5 0.194674 1 C pz 99 0.182976 5 H s
13 0.165583 1 C pz 108 -0.142565 6 H s
98 0.128324 5 H s 38 0.108730 2 C pz
110 -0.086032 6 H s 100 0.078336 5 H s
Vector 10 Occ=2.000000D+00 E=-3.755217D-01
MO Center= -5.0D-01, 3.5D-01, 7.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.219905 1 C py 89 0.213436 4 H s
65 -0.159755 3 C px 4 0.156944 1 C py
88 0.153688 4 H s 12 0.148389 1 C py
139 -0.125135 9 H s 37 -0.117812 2 C py
61 -0.117202 3 C px 90 0.114818 4 H s
Vector 11 Occ=2.000000D+00 E=-3.475048D-01
MO Center= 2.8D-01, 1.7D-02, 3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.185735 7 H s 7 0.169853 1 C px
36 -0.161549 2 C px 129 -0.141794 8 H s
37 -0.136054 2 C py 118 -0.134193 7 H s
139 0.130041 9 H s 3 0.117217 1 C px
66 0.114792 3 C py 32 -0.111205 2 C px
Vector 12 Occ=2.000000D+00 E=-2.616237D-01
MO Center= 5.3D-01, -2.2D-01, 5.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275024 3 C pz 38 0.253509 2 C pz
71 0.235170 3 C pz 42 0.215042 2 C pz
63 0.183021 3 C pz 34 0.167931 2 C pz
109 0.094798 6 H s 9 -0.084781 1 C pz
110 0.081907 6 H s 99 -0.075574 5 H s
Vector 13 Occ=0.000000D+00 E=-6.665753D-03
MO Center= 4.1D-01, -3.6D-01, 9.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.770762 5 H s 75 0.673280 3 C pz
111 -0.662298 6 H s 46 -0.638116 2 C pz
72 -0.422594 3 C s 43 0.387220 2 C s
42 -0.385188 2 C pz 14 -0.353716 1 C s
71 0.346080 3 C pz 100 0.266834 5 H s
Vector 14 Occ=0.000000D+00 E=-4.478754D-03
MO Center= -6.0D-01, 4.4D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.809213 1 C s 43 -3.768656 2 C s
72 2.630265 3 C s 44 1.673661 2 C px
121 -1.417323 7 H s 131 -1.110025 8 H s
45 1.093434 2 C py 91 -1.075161 4 H s
111 -1.002445 6 H s 101 -0.919264 5 H s
Vector 15 Occ=0.000000D+00 E= 1.516966D-02
MO Center= 5.0D-01, 4.8D-01, 4.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.404308 1 C s 121 2.650798 7 H s
72 -2.448744 3 C s 141 1.588852 9 H s
45 -1.440406 2 C py 43 -1.387804 2 C s
101 -1.278162 5 H s 111 -1.141190 6 H s
91 -0.598376 4 H s 131 -0.588125 8 H s
Vector 16 Occ=0.000000D+00 E= 1.720865D-02
MO Center= 4.4D-01, -6.1D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -2.240697 8 H s 72 2.041889 3 C s
91 1.841520 4 H s 141 -1.564557 9 H s
43 -1.389001 2 C s 121 1.213126 7 H s
74 -0.583980 3 C py 16 -0.534154 1 C py
15 0.523262 1 C px 45 -0.465948 2 C py
Vector 17 Occ=0.000000D+00 E= 3.901388D-02
MO Center= -1.4D+00, -6.9D-02, -8.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.440520 2 C s 111 -3.872473 6 H s
72 -3.657961 3 C s 101 2.352318 5 H s
91 1.703657 4 H s 17 -1.405416 1 C pz
14 -1.220362 1 C s 73 1.154269 3 C px
45 -0.908189 2 C py 46 0.812483 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.563313D-02
MO Center= 8.9D-01, -4.2D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.098704 9 H s 43 5.538958 2 C s
131 -5.152825 8 H s 121 -4.825249 7 H s
73 -3.636597 3 C px 44 3.477192 2 C px
74 -3.134978 3 C py 72 -2.981792 3 C s
45 1.778697 2 C py 91 1.132323 4 H s
Vector 19 Occ=0.000000D+00 E= 5.138986D-02
MO Center= -9.3D-01, 1.2D-01, 5.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.350561 2 C s 72 -5.378115 3 C s
91 4.470775 4 H s 101 -3.517138 5 H s
131 3.162689 8 H s 14 -2.620375 1 C s
73 2.223844 3 C px 16 -1.858850 1 C py
141 -1.422212 9 H s 111 -1.263883 6 H s
Vector 20 Occ=0.000000D+00 E= 7.931746D-02
MO Center= -8.8D-01, -1.6D-01, 1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.584686 3 C s 43 -6.190029 2 C s
45 3.668020 2 C py 74 2.507552 3 C py
16 -2.477454 1 C py 14 -2.427817 1 C s
44 -2.419634 2 C px 15 -2.207590 1 C px
111 -1.718977 6 H s 131 1.521746 8 H s
Vector 21 Occ=0.000000D+00 E= 8.755682D-02
MO Center= 5.1D-01, -2.5D-01, -3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.756435 2 C s 72 -3.532684 3 C s
101 2.225892 5 H s 14 -2.114818 1 C s
45 -1.754412 2 C py 111 -1.662259 6 H s
121 1.082696 7 H s 16 1.028026 1 C py
73 0.976867 3 C px 74 -0.730698 3 C py
Vector 22 Occ=0.000000D+00 E= 9.131190D-02
MO Center= 5.3D-02, 2.7D-02, 1.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.289453 2 C s 14 -17.268573 1 C s
72 -17.253736 3 C s 45 -8.023683 2 C py
121 7.168501 7 H s 73 6.137257 3 C px
44 -5.602320 2 C px 15 -5.380869 1 C px
141 -3.863795 9 H s 131 3.073530 8 H s
Vector 23 Occ=0.000000D+00 E= 1.098801D-01
MO Center= -4.4D-01, 7.4D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.001836 2 C s 72 -6.304389 3 C s
14 -5.406706 1 C s 101 -3.585265 5 H s
45 -3.288859 2 C py 111 3.205690 6 H s
17 2.982961 1 C pz 131 1.956621 8 H s
73 1.801349 3 C px 15 -1.762686 1 C px
Vector 24 Occ=0.000000D+00 E= 1.143998D-01
MO Center= 6.0D-02, 3.6D-01, 7.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.229745 3 C s 14 -4.925370 1 C s
44 -4.664854 2 C px 45 3.654946 2 C py
16 -2.476205 1 C py 43 2.091307 2 C s
101 -2.018213 5 H s 111 1.546822 6 H s
17 1.507317 1 C pz 73 1.441930 3 C px
Vector 25 Occ=0.000000D+00 E= 1.236373D-01
MO Center= -9.0D-01, 4.2D-01, -5.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.286055 1 C s 91 -3.638114 4 H s
101 -2.809142 5 H s 141 -2.709795 9 H s
44 2.582706 2 C px 111 -2.344340 6 H s
72 1.928091 3 C s 39 -1.336863 2 C s
15 -1.328686 1 C px 68 -1.331005 3 C s
Vector 26 Occ=0.000000D+00 E= 1.365567D-01
MO Center= 4.2D-01, 6.8D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.244583 1 C s 72 -8.992913 3 C s
121 6.239643 7 H s 45 -5.350025 2 C py
43 -3.168848 2 C s 101 -2.548598 5 H s
141 2.067326 9 H s 74 -1.976995 3 C py
111 -1.806668 6 H s 44 1.663804 2 C px
Vector 27 Occ=0.000000D+00 E= 1.391600D-01
MO Center= 4.2D-01, -8.3D-02, -5.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.503954 1 C s 44 6.435320 2 C px
72 -5.888697 3 C s 17 4.598385 1 C pz
74 -3.879149 3 C py 111 3.458520 6 H s
15 3.217048 1 C px 46 -3.223489 2 C pz
131 -3.138024 8 H s 101 -2.739687 5 H s
Vector 28 Occ=0.000000D+00 E= 1.401681D-01
MO Center= 2.7D-01, -2.8D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.906962 1 C s 72 -13.315754 3 C s
44 7.049577 2 C px 91 -4.148265 4 H s
43 -4.096961 2 C s 141 4.109299 9 H s
16 3.155558 1 C py 111 2.768551 6 H s
15 2.505408 1 C px 17 2.502730 1 C pz
Vector 29 Occ=0.000000D+00 E= 1.438978D-01
MO Center= 5.3D-01, -7.0D-01, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.390534 1 C s 72 -23.299977 3 C s
44 17.741605 2 C px 74 -10.709509 3 C py
15 8.849399 1 C px 131 -7.104925 8 H s
45 -5.486407 2 C py 46 4.192991 2 C pz
101 4.182978 5 H s 16 1.925882 1 C py
Vector 30 Occ=0.000000D+00 E= 1.590129D-01
MO Center= 1.0D+00, -6.0D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.916455 3 C px 141 -10.219058 9 H s
131 9.150307 8 H s 14 7.914278 1 C s
72 -7.791875 3 C s 45 -7.236069 2 C py
121 6.681211 7 H s 74 4.736158 3 C py
43 -4.020132 2 C s 44 -3.899007 2 C px
Vector 31 Occ=0.000000D+00 E= 1.699293D-01
MO Center= -1.3D-01, 2.3D-01, -3.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.163670 2 C s 72 -31.143425 3 C s
44 6.536859 2 C px 91 6.427855 4 H s
74 -6.367124 3 C py 121 -5.129612 7 H s
111 -4.126806 6 H s 73 3.980718 3 C px
16 -3.779908 1 C py 45 -3.398252 2 C py
Vector 32 Occ=0.000000D+00 E= 1.851401D-01
MO Center= -1.2D+00, -4.6D-03, 1.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.165923 3 C s 43 -16.704170 2 C s
45 7.835173 2 C py 74 4.851199 3 C py
101 -4.320156 5 H s 121 -3.553541 7 H s
111 2.975801 6 H s 44 -2.826644 2 C px
73 -2.368343 3 C px 17 2.140118 1 C pz
Vector 33 Occ=0.000000D+00 E= 2.013993D-01
MO Center= -2.4D-01, -1.4D-01, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.763101 3 C s 43 -23.834976 2 C s
45 10.697063 2 C py 74 7.786008 3 C py
44 -7.574854 2 C px 14 -4.667677 1 C s
73 -3.915884 3 C px 68 -2.814383 3 C s
91 -2.718596 4 H s 121 -2.500819 7 H s
Vector 34 Occ=0.000000D+00 E= 2.144065D-01
MO Center= 6.9D-01, -2.1D-01, 3.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.094164 2 C s 14 -33.086135 1 C s
72 -31.111738 3 C s 44 -10.452519 2 C px
45 -10.146228 2 C py 15 -9.239510 1 C px
121 5.129359 7 H s 73 4.578243 3 C px
140 3.484407 9 H s 39 -3.457320 2 C s
Vector 35 Occ=0.000000D+00 E= 2.231260D-01
MO Center= -2.8D-01, 3.9D-01, -1.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.922233 2 C s 72 -21.715434 3 C s
73 7.917851 3 C px 45 -4.758867 2 C py
141 -3.890031 9 H s 74 -2.819243 3 C py
120 -2.655396 7 H s 90 2.544584 4 H s
110 -2.539340 6 H s 16 -2.318105 1 C py
Vector 36 Occ=0.000000D+00 E= 2.570359D-01
MO Center= -5.0D-01, 1.5D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.507374 1 C s 44 16.060232 2 C px
43 -15.419801 2 C s 15 8.112130 1 C px
72 -6.375294 3 C s 74 -6.342184 3 C py
121 -6.262126 7 H s 73 -6.015679 3 C px
131 -5.882524 8 H s 141 4.914481 9 H s
Vector 37 Occ=0.000000D+00 E= 2.999244D-01
MO Center= -9.5D-01, 3.7D-01, -2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.055947 1 C s 43 -16.669253 2 C s
10 7.684173 1 C s 73 6.547430 3 C px
45 -6.181678 2 C py 121 6.164894 7 H s
39 -5.945325 2 C s 141 -5.342277 9 H s
100 -5.051685 5 H s 110 -5.001653 6 H s
Vector 38 Occ=0.000000D+00 E= 3.462639D-01
MO Center= 2.6D-01, -1.3D-01, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.200093 1 C s 44 14.850520 2 C px
43 -12.679202 2 C s 73 -11.315735 3 C px
131 -7.847685 8 H s 74 -7.635900 3 C py
45 7.279707 2 C py 141 6.610306 9 H s
121 -6.219795 7 H s 10 6.076006 1 C s
Vector 39 Occ=0.000000D+00 E= 3.578244D-01
MO Center= 4.1D-01, -6.0D-01, 9.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.310366 3 C s 43 -10.162615 2 C s
68 -9.198523 3 C s 39 7.849165 2 C s
44 -5.343498 2 C px 74 4.636554 3 C py
41 -4.385570 2 C py 45 4.253589 2 C py
70 -4.057579 3 C py 73 -3.461423 3 C px
Vector 40 Occ=0.000000D+00 E= 4.156475D-01
MO Center= 1.5D-01, 4.0D-01, -5.9D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.583475 3 C s 43 10.892660 2 C s
45 -7.128938 2 C py 68 -5.951507 3 C s
73 4.828394 3 C px 121 3.700301 7 H s
141 -3.284822 9 H s 64 2.609619 3 C s
10 2.351811 1 C s 100 -2.282973 5 H s
Vector 41 Occ=0.000000D+00 E= 4.312472D-01
MO Center= -1.8D-01, -9.4D-02, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.768970 2 C s 14 -9.712306 1 C s
72 -6.205955 3 C s 39 -5.354138 2 C s
10 -3.991644 1 C s 141 3.186748 9 H s
73 -3.078974 3 C px 74 -2.792861 3 C py
35 2.567378 2 C s 130 -2.280772 8 H s
Vector 42 Occ=0.000000D+00 E= 4.366456D-01
MO Center= 4.9D-02, 1.7D-01, -7.0D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.201840 3 C s 10 5.029671 1 C s
43 -4.655282 2 C s 39 -4.312835 2 C s
45 4.083592 2 C py 121 -3.172028 7 H s
74 2.866562 3 C py 120 -2.553929 7 H s
90 -2.164444 4 H s 68 -2.122711 3 C s
Vector 43 Occ=0.000000D+00 E= 4.525375D-01
MO Center= -1.0D+00, 4.2D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.790309 2 C s 72 -13.719443 3 C s
45 -5.867277 2 C py 17 -3.650194 1 C pz
68 -3.269239 3 C s 74 -2.954944 3 C py
14 -2.679979 1 C s 110 -2.562044 6 H s
10 -2.534948 1 C s 111 -2.462039 6 H s
Vector 44 Occ=0.000000D+00 E= 4.733640D-01
MO Center= -4.8D-01, 1.2D-01, -1.8D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.498018 2 C s 72 -9.225988 3 C s
14 -3.324752 1 C s 45 -3.001975 2 C py
73 2.595113 3 C px 16 -1.659201 1 C py
101 -1.594673 5 H s 91 1.578297 4 H s
10 -1.550496 1 C s 74 -1.466559 3 C py
Vector 45 Occ=0.000000D+00 E= 4.973436D-01
MO Center= 5.1D-01, -6.3D-01, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.427321 3 C s 43 -12.818559 2 C s
45 5.766041 2 C py 14 4.906616 1 C s
10 4.162949 1 C s 68 -3.257708 3 C s
140 -2.946485 9 H s 16 -2.734945 1 C py
131 -2.375597 8 H s 121 -2.268506 7 H s
Vector 46 Occ=0.000000D+00 E= 5.317023D-01
MO Center= 3.1D-01, -8.7D-02, -2.0D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.032116 2 C s 10 -8.767577 1 C s
14 -8.371312 1 C s 72 -5.558218 3 C s
120 -2.822742 7 H s 6 2.615357 1 C s
130 2.449379 8 H s 121 -2.360982 7 H s
110 2.064676 6 H s 39 1.850726 2 C s
Vector 47 Occ=0.000000D+00 E= 5.342000D-01
MO Center= 5.9D-01, -1.1D-02, 7.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.233869 2 C s 14 -6.499363 1 C s
10 -6.102997 1 C s 72 -5.505915 3 C s
39 2.435851 2 C s 120 -2.340884 7 H s
6 1.884651 1 C s 130 1.879778 8 H s
90 1.554813 4 H s 100 1.420025 5 H s
Vector 48 Occ=0.000000D+00 E= 5.459455D-01
MO Center= 7.6D-01, -8.0D-01, 1.6D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.691154 3 C s 72 -11.414907 3 C s
43 5.810092 2 C s 14 4.789451 1 C s
39 -4.663724 2 C s 64 -4.177385 3 C s
10 3.345059 1 C s 140 -2.657761 9 H s
44 2.539069 2 C px 85 -2.333530 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.543320D-01
MO Center= -1.3D+00, 1.8D-01, -4.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.817622 1 C s 6 -4.730553 1 C s
110 -3.376141 6 H s 14 3.140812 1 C s
24 -2.906957 1 C dxx 27 -2.470254 1 C dyy
68 -2.476950 3 C s 100 -2.363448 5 H s
44 2.343493 2 C px 39 -2.260187 2 C s
Vector 50 Occ=0.000000D+00 E= 5.588235D-01
MO Center= 7.2D-01, 4.2D-01, -2.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.380728 2 C s 39 -10.598101 2 C s
72 -8.955167 3 C s 14 -4.258283 1 C s
68 3.306380 3 C s 120 2.891161 7 H s
131 2.793317 8 H s 35 2.685941 2 C s
73 2.679842 3 C px 69 -2.180305 3 C px
Vector 51 Occ=0.000000D+00 E= 5.705401D-01
MO Center= -7.6D-01, 4.8D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.743871 1 C s 68 7.780741 3 C s
44 5.265485 2 C px 72 -4.109509 3 C s
39 -3.583947 2 C s 90 -3.404237 4 H s
12 3.378997 1 C py 91 3.122233 4 H s
43 -3.020255 2 C s 10 2.569115 1 C s
Vector 52 Occ=0.000000D+00 E= 5.737238D-01
MO Center= -1.1D+00, 4.2D-02, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.860679 2 C s 14 -5.559890 1 C s
10 -5.280305 1 C s 13 -3.434622 1 C pz
72 -3.033528 3 C s 100 2.994563 5 H s
111 2.716979 6 H s 101 -2.571974 5 H s
44 -2.425561 2 C px 15 -1.841935 1 C px
Vector 53 Occ=0.000000D+00 E= 6.004665D-01
MO Center= 5.5D-01, -2.4D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.085948 2 C s 39 -4.806435 2 C s
72 -4.387514 3 C s 14 -3.584139 1 C s
10 2.754828 1 C s 42 1.981843 2 C pz
46 -1.766053 2 C pz 44 -1.727734 2 C px
71 -1.683239 3 C pz 15 -1.528149 1 C px
Vector 54 Occ=0.000000D+00 E= 6.044235D-01
MO Center= -1.7D-01, 1.9D-01, 2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.537308 2 C s 39 15.198241 2 C s
10 -11.729438 1 C s 72 9.731572 3 C s
44 5.603858 2 C px 14 5.491218 1 C s
45 4.273608 2 C py 40 -3.909867 2 C px
35 -3.769733 2 C s 15 3.726485 1 C px
Vector 55 Occ=0.000000D+00 E= 6.338859D-01
MO Center= 4.8D-01, -3.7D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.857515 1 C s 39 -4.818329 2 C s
43 3.748435 2 C s 72 -2.905391 3 C s
110 -1.909631 6 H s 6 -1.611633 1 C s
13 -1.452732 1 C pz 35 1.376918 2 C s
101 -1.208144 5 H s 68 1.127951 3 C s
Vector 56 Occ=0.000000D+00 E= 6.838327D-01
MO Center= -3.1D-01, 2.8D-01, 7.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.685295 1 C s 43 -12.263538 2 C s
10 -6.718359 1 C s 39 5.646432 2 C s
40 -3.594197 2 C px 11 -2.986405 1 C px
15 2.975837 1 C px 73 2.635535 3 C px
110 -2.588853 6 H s 69 2.327771 3 C px
Vector 57 Occ=0.000000D+00 E= 6.867076D-01
MO Center= 8.8D-01, -2.4D-01, 9.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.547605 1 C s 43 -13.297636 2 C s
44 11.236394 2 C px 73 -9.110109 3 C px
45 7.096349 2 C py 120 -5.824074 7 H s
72 5.739404 3 C s 130 -5.763833 8 H s
121 -5.315850 7 H s 131 -4.811022 8 H s
Vector 58 Occ=0.000000D+00 E= 6.990473D-01
MO Center= -1.5D-01, 1.9D-02, -1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.003257 1 C s 43 -10.331903 2 C s
44 4.903485 2 C px 10 -3.865199 1 C s
15 3.601770 1 C px 39 2.622142 2 C s
100 -2.538968 5 H s 11 -2.480281 1 C px
40 -2.452273 2 C px 110 -2.237012 6 H s
Vector 59 Occ=0.000000D+00 E= 7.193788D-01
MO Center= 7.6D-01, -2.2D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.911831 3 C s 43 -18.279366 2 C s
68 -14.753937 3 C s 39 13.189093 2 C s
44 -6.156485 2 C px 74 6.173041 3 C py
70 -6.072559 3 C py 41 -5.866318 2 C py
45 5.342241 2 C py 40 5.191293 2 C px
Vector 60 Occ=0.000000D+00 E= 7.759839D-01
MO Center= 2.1D-01, -1.4D-01, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.601235 2 C px 69 -3.189570 3 C px
70 -2.278550 3 C py 44 -2.133737 2 C px
43 -2.111239 2 C s 139 2.068541 9 H s
141 -2.067819 9 H s 73 2.050806 3 C px
131 1.938415 8 H s 74 1.656704 3 C py
Vector 61 Occ=0.000000D+00 E= 8.438508D-01
MO Center= -9.0D-01, 4.7D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.707633 3 C s 14 3.375381 1 C s
41 3.002063 2 C py 10 -2.310810 1 C s
72 -2.196965 3 C s 45 -1.653149 2 C py
43 -1.471815 2 C s 12 -1.259915 1 C py
119 -1.233255 7 H s 121 1.217292 7 H s
Vector 62 Occ=0.000000D+00 E= 8.830656D-01
MO Center= -5.3D-01, 3.2D-01, 8.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.040177 1 C s 72 3.508979 3 C s
68 -2.926088 3 C s 41 -2.863238 2 C py
14 -2.790549 1 C s 39 -1.969974 2 C s
6 -1.622873 1 C s 45 1.617965 2 C py
119 1.348442 7 H s 27 -1.257282 1 C dyy
Vector 63 Occ=0.000000D+00 E= 9.097800D-01
MO Center= 1.0D+00, -1.1D+00, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.782565 3 C px 73 -2.161400 3 C px
70 1.980571 3 C py 141 1.761521 9 H s
139 -1.644960 9 H s 131 -1.505629 8 H s
129 1.482598 8 H s 40 -1.402784 2 C px
44 1.267783 2 C px 74 -1.005553 3 C py
Vector 64 Occ=0.000000D+00 E= 9.265685D-01
MO Center= -2.8D-01, 3.1D-01, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.498338 2 C s 41 -3.968921 2 C py
68 -3.727969 3 C s 14 3.156308 1 C s
69 2.504920 3 C px 43 -2.364259 2 C s
10 -2.033724 1 C s 40 -1.814177 2 C px
11 -1.545956 1 C px 35 -1.530381 2 C s
Vector 65 Occ=0.000000D+00 E= 9.295002D-01
MO Center= -2.9D-01, 5.9D-02, -4.5D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.845730 2 C s 10 -7.521013 1 C s
14 4.271931 1 C s 41 -3.592184 2 C py
40 -3.452573 2 C px 68 -3.179392 3 C s
11 -2.813788 1 C px 69 2.687209 3 C px
35 -2.650970 2 C s 72 -2.473799 3 C s
Vector 66 Occ=0.000000D+00 E= 9.892963D-01
MO Center= 5.8D-01, -2.7D-01, 6.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.553475 1 C s 39 2.215609 2 C s
43 -2.212759 2 C s 10 -1.680378 1 C s
40 -1.386174 2 C px 28 -1.160907 1 C dyz
147 1.104753 9 H pz 71 -1.064681 3 C pz
109 0.888930 6 H s 44 0.880657 2 C px
Vector 67 Occ=0.000000D+00 E= 1.015754D+00
MO Center= 5.3D-01, -4.1D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.744364 3 C s 41 1.512635 2 C py
40 -1.472736 2 C px 72 -1.192618 3 C s
42 -1.154360 2 C pz 137 -1.150945 8 H pz
10 -1.113739 1 C s 71 1.071096 3 C pz
12 -0.997735 1 C py 89 0.977430 4 H s
Vector 68 Occ=0.000000D+00 E= 1.026434D+00
MO Center= 1.6D-01, 3.5D-02, -5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.404906 3 C s 10 5.517361 1 C s
40 4.770192 2 C px 43 -4.398929 2 C s
68 -2.785214 3 C s 41 -2.354105 2 C py
45 2.144929 2 C py 89 -1.740663 4 H s
12 1.710629 1 C py 11 1.441628 1 C px
Vector 69 Occ=0.000000D+00 E= 1.083434D+00
MO Center= -3.4D-01, 3.1D-02, 6.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.836282 2 C s 68 -7.139040 3 C s
14 -5.680645 1 C s 72 -4.959075 3 C s
70 -2.643756 3 C py 45 -2.509787 2 C py
35 2.301656 2 C s 69 1.847288 3 C px
40 1.796455 2 C px 44 -1.775827 2 C px
Vector 70 Occ=0.000000D+00 E= 1.123613D+00
MO Center= -3.1D-02, 2.7D-02, 4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.716863 2 C s 13 -2.129524 1 C pz
10 -2.039750 1 C s 86 -1.943811 3 C dyz
42 1.784411 2 C pz 41 -1.298471 2 C py
14 -1.104187 1 C s 64 -1.095844 3 C s
84 1.098897 3 C dxz 100 1.057281 5 H s
Vector 71 Occ=0.000000D+00 E= 1.144698D+00
MO Center= -1.1D-01, 1.3D-01, 3.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.123425 3 C s 43 -4.356039 2 C s
45 3.034666 2 C py 10 2.957873 1 C s
40 2.914586 2 C px 64 -2.806296 3 C s
13 2.528778 1 C pz 82 -2.132599 3 C dxx
41 -2.026681 2 C py 87 -1.781393 3 C dzz
Vector 72 Occ=0.000000D+00 E= 1.163394D+00
MO Center= -4.4D-01, 7.5D-02, -6.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.162880 3 C s 13 -2.564011 1 C pz
10 2.517771 1 C s 43 -2.246916 2 C s
109 -2.110258 6 H s 40 2.051351 2 C px
64 -1.969734 3 C s 72 1.614693 3 C s
39 -1.587997 2 C s 17 1.537608 1 C pz
Vector 73 Occ=0.000000D+00 E= 1.174115D+00
MO Center= -7.0D-01, 4.6D-02, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.550018 1 C s 43 -4.071957 2 C s
12 -3.563696 1 C py 41 3.503912 2 C py
68 2.800879 3 C s 10 2.313571 1 C s
44 2.252723 2 C px 39 -2.051815 2 C s
70 1.734523 3 C py 69 -1.687154 3 C px
Vector 74 Occ=0.000000D+00 E= 1.213288D+00
MO Center= -6.1D-01, 8.4D-02, -8.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.998423 3 C s 10 7.616970 1 C s
72 5.196501 3 C s 43 -4.449392 2 C s
11 4.335729 1 C px 64 3.800439 3 C s
35 -2.839762 2 C s 56 -2.600924 2 C dyy
85 2.585801 3 C dyy 6 -2.558545 1 C s
Vector 75 Occ=0.000000D+00 E= 1.243038D+00
MO Center= -1.4D-02, 3.0D-02, 2.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.657589 3 C s 10 -4.093891 1 C s
43 -4.019111 2 C s 14 3.235322 1 C s
35 -2.857428 2 C s 70 2.681017 3 C py
53 -2.072651 2 C dxx 41 1.991695 2 C py
40 -1.897654 2 C px 6 1.863905 1 C s
Vector 76 Occ=0.000000D+00 E= 1.287553D+00
MO Center= 3.7D-02, 2.0D-02, -5.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.628039 1 C dxz 68 -1.527287 3 C s
72 1.482142 3 C s 84 1.454476 3 C dxz
57 -1.208735 2 C dyz 28 -1.175489 1 C dyz
43 -1.133938 2 C s 83 1.126618 3 C dxy
11 -1.046508 1 C px 53 1.041776 2 C dxx
Vector 77 Occ=0.000000D+00 E= 1.303784D+00
MO Center= 1.5D-01, -2.0D-01, 4.6D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.582490 1 C s 68 -10.115939 3 C s
72 8.671752 3 C s 43 -7.400344 2 C s
40 6.271619 2 C px 70 -4.853397 3 C py
39 4.650896 2 C s 41 -3.431601 2 C py
11 3.055237 1 C px 29 -2.260165 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.337916D+00
MO Center= -9.3D-02, 3.7D-01, 3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.018265 1 C s 39 -7.417654 2 C s
43 4.261901 2 C s 40 4.068973 2 C px
72 -2.950142 3 C s 14 -2.734339 1 C s
27 -2.596463 1 C dyy 6 -2.251267 1 C s
35 1.819669 2 C s 11 1.751687 1 C px
Vector 79 Occ=0.000000D+00 E= 1.352475D+00
MO Center= -3.4D-01, 1.9D-01, 3.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.204385 3 C s 10 -3.375985 1 C s
72 -2.873094 3 C s 64 -2.430660 3 C s
82 -2.009637 3 C dxx 40 -1.996231 2 C px
57 -1.909501 2 C dyz 85 -1.678181 3 C dyy
43 1.591341 2 C s 87 -1.504350 3 C dzz
Vector 80 Occ=0.000000D+00 E= 1.376302D+00
MO Center= -3.2D-01, 1.7D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.784229 2 C s 72 -11.071545 3 C s
68 9.130575 3 C s 39 -8.965805 2 C s
64 -2.754668 3 C s 45 -2.650774 2 C py
41 2.467303 2 C py 70 2.273448 3 C py
87 -2.058959 3 C dzz 74 -1.948168 3 C py
Vector 81 Occ=0.000000D+00 E= 1.391253D+00
MO Center= -5.9D-01, 3.1D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.428404 2 C s 43 -6.270700 2 C s
68 -4.064651 3 C s 6 -3.684578 1 C s
24 -3.696756 1 C dxx 40 -2.933758 2 C px
35 -2.880180 2 C s 27 -2.624736 1 C dyy
72 2.603394 3 C s 56 -2.515264 2 C dyy
Vector 82 Occ=0.000000D+00 E= 1.431196D+00
MO Center= 7.4D-02, 2.4D-01, -3.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.751333 2 C s 43 -7.208307 2 C s
72 5.113014 3 C s 12 2.813529 1 C py
89 -2.742040 4 H s 129 2.325486 8 H s
83 -1.832602 3 C dxy 69 1.806269 3 C px
90 -1.677086 4 H s 25 -1.667756 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.444467D+00
MO Center= -7.6D-01, 4.0D-01, 6.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.234419 1 C dyz 109 -3.127664 6 H s
99 2.884576 5 H s 39 2.705054 2 C s
10 -2.465676 1 C s 13 -2.458543 1 C pz
57 -2.298884 2 C dyz 68 -1.873892 3 C s
101 -1.680971 5 H s 117 -1.506406 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.456792D+00
MO Center= 4.6D-01, -3.4D-02, 9.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.277273 2 C s 44 -4.239468 2 C px
41 -4.213991 2 C py 43 -4.003291 2 C s
10 -3.877636 1 C s 72 3.689370 3 C s
69 3.303658 3 C px 74 3.198461 3 C py
68 -2.966579 3 C s 140 -2.873677 9 H s
Vector 85 Occ=0.000000D+00 E= 1.486461D+00
MO Center= 4.2D-01, -2.4D-01, 4.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.993160 3 C s 39 -9.678371 2 C s
10 9.307872 1 C s 72 -5.976862 3 C s
85 -4.434633 3 C dyy 64 -4.259642 3 C s
6 -4.216671 1 C s 35 3.946854 2 C s
29 -3.852393 1 C dzz 43 3.828924 2 C s
Vector 86 Occ=0.000000D+00 E= 1.511055D+00
MO Center= 3.9D-01, -8.4D-01, 9.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.778142 1 C s 68 7.308420 3 C s
43 -5.873655 2 C s 44 5.761462 2 C px
10 4.060839 1 C s 39 -3.961122 2 C s
130 -3.850493 8 H s 73 -2.825949 3 C px
121 -2.672638 7 H s 129 -2.592430 8 H s
Vector 87 Occ=0.000000D+00 E= 1.522025D+00
MO Center= -2.4D-01, 1.5D-04, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.006312 1 C dxz 109 -2.780942 6 H s
55 2.721856 2 C dxz 13 -1.634826 1 C pz
39 1.584461 2 C s 117 -1.572650 6 H pz
110 -1.475787 6 H s 99 1.354472 5 H s
84 -1.306579 3 C dxz 9 -1.203080 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.530636D+00
MO Center= 2.7D-01, 7.8D-02, 6.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.196049 2 C s 14 10.582523 1 C s
39 8.882438 2 C s 10 6.990303 1 C s
44 5.072844 2 C px 73 -4.132671 3 C px
72 3.843769 3 C s 45 3.198470 2 C py
120 -3.088182 7 H s 40 2.508193 2 C px
Vector 89 Occ=0.000000D+00 E= 1.551530D+00
MO Center= -6.0D-01, -7.0D-02, -5.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.415496 1 C s 14 5.785839 1 C s
39 -4.797545 2 C s 100 -2.963982 5 H s
110 -2.858767 6 H s 43 -2.628519 2 C s
73 2.610736 3 C px 120 2.465901 7 H s
45 -2.358600 2 C py 129 2.106713 8 H s
Vector 90 Occ=0.000000D+00 E= 1.612661D+00
MO Center= -3.5D-01, 2.6D-02, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.437817 2 C s 6 5.775695 1 C s
14 5.733465 1 C s 43 -5.445427 2 C s
10 -5.313405 1 C s 68 -5.309147 3 C s
27 3.897239 1 C dyy 89 -3.791778 4 H s
29 3.494722 1 C dzz 139 3.213015 9 H s
Vector 91 Occ=0.000000D+00 E= 1.689547D+00
MO Center= -3.9D-01, 2.7D-01, -1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.830712 1 C s 68 5.583358 3 C s
72 -4.650737 3 C s 54 4.608718 2 C dxy
6 4.227958 1 C s 10 -3.806072 1 C s
25 3.564571 1 C dxy 27 3.332484 1 C dyy
24 2.558463 1 C dxx 56 -2.526921 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.890452D+00
MO Center= 1.9D-01, -1.3D-01, 3.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.681111 7 H s 56 -7.778396 2 C dyy
82 7.085264 3 C dxx 139 -6.784617 9 H s
54 -6.506525 2 C dxy 39 5.211823 2 C s
35 -4.713529 2 C s 10 -4.612472 1 C s
68 -4.220845 3 C s 64 3.367774 3 C s
Vector 93 Occ=0.000000D+00 E= 1.968077D+00
MO Center= 4.9D-01, -3.3D-02, 4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.580122 2 C dxx 129 6.474382 8 H s
64 -6.233134 3 C s 85 -5.937206 3 C dyy
43 5.754707 2 C s 6 -5.284898 1 C s
82 -4.934330 3 C dxx 10 4.847205 1 C s
14 -4.777690 1 C s 35 4.471913 2 C s
Vector 94 Occ=0.000000D+00 E= 2.603388D+00
MO Center= -1.1D+00, -2.9D-04, -5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.834669 5 H s 109 -2.376113 6 H s
39 1.793443 2 C s 13 -1.727837 1 C pz
68 -1.462792 3 C s 17 1.207131 1 C pz
98 -1.119492 5 H s 10 -1.013057 1 C s
101 -0.981683 5 H s 82 0.957456 3 C dxx
Vector 95 Occ=0.000000D+00 E= 2.664177D+00
MO Center= -1.1D+00, 7.2D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.975254 2 C s 72 -4.779273 3 C s
89 -3.934845 4 H s 14 -2.792283 1 C s
39 -2.109392 2 C s 12 2.091602 1 C py
45 -1.387213 2 C py 91 1.374548 4 H s
109 1.365411 6 H s 88 1.316158 4 H s
Vector 96 Occ=0.000000D+00 E= 2.724905D+00
MO Center= 2.6D-01, -2.5D-01, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.749552 7 H s 129 -3.669441 8 H s
10 -3.238873 1 C s 14 3.202820 1 C s
39 2.387187 2 C s 72 -2.080944 3 C s
64 1.899140 3 C s 35 -1.887018 2 C s
56 -1.705140 2 C dyy 82 1.470035 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768199D+00
MO Center= 5.3D-01, -2.8D-02, 6.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.200929 2 C pz 67 1.055060 3 C pz
34 -0.949659 2 C pz 14 -0.899115 1 C s
26 -0.851669 1 C dxz 63 -0.842286 3 C pz
43 0.788776 2 C s 89 -0.718684 4 H s
68 -0.588919 3 C s 55 -0.489106 2 C dxz
Vector 98 Occ=0.000000D+00 E= 2.833849D+00
MO Center= 1.4D+00, -3.3D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.155349 3 C s 139 5.033157 9 H s
43 -4.667462 2 C s 64 -2.523276 3 C s
45 2.304880 2 C py 85 -2.144192 3 C dyy
119 2.123562 7 H s 129 2.128478 8 H s
41 -1.919416 2 C py 145 -1.806408 9 H px
Vector 99 Occ=0.000000D+00 E= 2.886409D+00
MO Center= 5.5D-01, -3.0D-01, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.380365 5 H s 38 -1.224025 2 C pz
67 1.223652 3 C pz 63 -0.876787 3 C pz
34 0.843988 2 C pz 13 -0.805359 1 C pz
109 -0.761176 6 H s 86 0.696121 3 C dyz
57 0.559765 2 C dyz 46 -0.546668 2 C pz
Vector 100 Occ=0.000000D+00 E= 2.966009D+00
MO Center= 3.1D-01, -2.2D-01, 5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.473781 1 C s 43 -3.878313 2 C s
39 3.813761 2 C s 129 3.642089 8 H s
69 3.230172 3 C px 41 -2.917329 2 C py
40 -2.632934 2 C px 89 2.088595 4 H s
10 -1.985814 1 C s 72 1.816830 3 C s
Vector 101 Occ=0.000000D+00 E= 3.049443D+00
MO Center= -6.5D-01, 8.5D-02, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.427877 6 H s 6 4.273267 1 C s
14 -4.076673 1 C s 99 -3.925819 5 H s
89 -3.659033 4 H s 119 3.136636 7 H s
35 -2.827973 2 C s 64 2.823022 3 C s
39 2.688395 2 C s 68 -2.681731 3 C s
Vector 102 Occ=0.000000D+00 E= 3.092636D+00
MO Center= 2.7D-02, -1.1D-01, 9.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.517047 5 H s 13 -1.270641 1 C pz
6 -0.979806 1 C s 78 -0.945335 3 C dxz
51 -0.939586 2 C dyz 119 -0.922822 7 H s
129 0.907428 8 H s 64 -0.833711 3 C s
35 0.795865 2 C s 82 -0.788598 3 C dxx
Vector 103 Occ=0.000000D+00 E= 3.143565D+00
MO Center= -2.7D-01, 2.3D-02, -6.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.648481 7 H s 10 -2.338062 1 C s
43 -2.275615 2 C s 72 2.270254 3 C s
39 2.199803 2 C s 35 -2.040696 2 C s
85 1.903882 3 C dyy 109 -1.913172 6 H s
99 -1.569079 5 H s 64 1.560891 3 C s
Vector 104 Occ=0.000000D+00 E= 3.167065D+00
MO Center= 6.4D-01, -3.3D-01, 7.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.023240 1 C s 119 -1.880847 7 H s
35 1.813171 2 C s 53 1.680642 2 C dxx
85 -1.430727 3 C dyy 39 -1.301475 2 C s
64 -1.226030 3 C s 40 1.217277 2 C px
6 -1.200144 1 C s 139 1.166160 9 H s
Vector 105 Occ=0.000000D+00 E= 3.173182D+00
MO Center= 8.1D-02, -8.7D-02, -2.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.981374 6 H s 10 1.841988 1 C s
53 1.523602 2 C dxx 70 -1.217319 3 C py
35 1.177895 2 C s 85 -1.047231 3 C dyy
89 1.029607 4 H s 13 -0.986648 1 C pz
119 -0.958348 7 H s 40 0.932298 2 C px
Vector 106 Occ=0.000000D+00 E= 3.192571D+00
MO Center= 3.9D-01, -3.7D-02, 4.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.272337 3 C s 64 -2.573332 3 C s
119 -2.360799 7 H s 139 1.999905 9 H s
82 -1.862088 3 C dxx 10 1.728658 1 C s
69 -1.477220 3 C px 89 -1.388583 4 H s
87 -1.354550 3 C dzz 54 -1.300806 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.215457D+00
MO Center= -7.3D-01, 1.2D-01, -7.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.588361 5 H s 26 1.538564 1 C dxz
68 1.240244 3 C s 28 1.176605 1 C dyz
20 -1.056477 1 C dxz 57 -0.920958 2 C dyz
109 -0.778376 6 H s 51 0.634009 2 C dyz
22 -0.590714 1 C dyz 25 -0.503855 1 C dxy
Vector 108 Occ=0.000000D+00 E= 3.316477D+00
MO Center= 4.9D-02, 1.8D-01, -2.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.931333 2 C s 40 1.831362 2 C px
10 1.650447 1 C s 119 -1.528884 7 H s
69 -1.257730 3 C px 83 -1.121048 3 C dxy
68 1.100551 3 C s 72 1.049914 3 C s
27 -0.921364 1 C dyy 11 0.903996 1 C px
Vector 109 Occ=0.000000D+00 E= 3.377317D+00
MO Center= 4.4D-01, 1.7D-01, 2.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.943665 1 C s 39 -2.976245 2 C s
40 2.761257 2 C px 85 -2.063513 3 C dyy
129 1.726975 8 H s 53 1.629340 2 C dxx
83 -1.608356 3 C dxy 120 -1.578169 7 H s
73 -1.563496 3 C px 69 -1.530908 3 C px
Vector 110 Occ=0.000000D+00 E= 3.407586D+00
MO Center= -7.1D-02, -4.5D-02, -1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.752678 1 C s 72 3.156000 3 C s
40 2.754412 2 C px 43 -2.730189 2 C s
11 1.662896 1 C px 68 -1.506523 3 C s
39 -1.302905 2 C s 14 1.212419 1 C s
45 1.037269 2 C py 70 -1.034783 3 C py
Vector 111 Occ=0.000000D+00 E= 3.425041D+00
MO Center= 2.4D-01, -1.5D-01, 2.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.656695 1 C s 68 -4.913553 3 C s
72 4.850560 3 C s 43 -3.591852 2 C s
40 2.829959 2 C px 11 2.481774 1 C px
6 -1.940796 1 C s 44 -1.727081 2 C px
41 -1.596347 2 C py 70 -1.547190 3 C py
Vector 112 Occ=0.000000D+00 E= 3.511687D+00
MO Center= -7.1D-01, 2.8D-01, -6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.550185 3 C s 39 -2.994316 2 C s
41 2.669496 2 C py 139 -2.647547 9 H s
99 2.056652 5 H s 25 -2.033402 1 C dxy
64 1.678075 3 C s 129 -1.633777 8 H s
72 -1.540943 3 C s 82 1.427877 3 C dxx
Vector 113 Occ=0.000000D+00 E= 3.543061D+00
MO Center= -2.1D-01, 7.9D-02, -1.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.794514 1 C pz 72 1.650354 3 C s
99 -1.624410 5 H s 28 -1.615505 1 C dyz
89 -1.501783 4 H s 9 1.375593 1 C pz
43 -1.346905 2 C s 109 1.324558 6 H s
129 1.198961 8 H s 55 1.174829 2 C dxz
Vector 114 Occ=0.000000D+00 E= 3.575623D+00
MO Center= -6.2D-01, 2.3D-01, -9.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.694251 1 C pz 109 2.465024 6 H s
99 -2.406985 5 H s 26 -1.801066 1 C dxz
68 1.736310 3 C s 39 -1.566914 2 C s
13 1.480016 1 C pz 28 -1.201460 1 C dyz
117 1.124479 6 H pz 5 -1.052088 1 C pz
Vector 115 Occ=0.000000D+00 E= 3.593703D+00
MO Center= 1.2D-01, -1.8D-01, -3.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.953049 2 C s 43 -2.383126 2 C s
119 -2.173882 7 H s 66 -2.018505 3 C py
109 2.005215 6 H s 35 1.805997 2 C s
129 -1.749103 8 H s 8 1.645049 1 C py
53 1.539130 2 C dxx 83 1.519004 3 C dxy
Vector 116 Occ=0.000000D+00 E= 3.610021D+00
MO Center= -2.9D-01, 9.1D-02, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.546822 4 H s 14 2.196449 1 C s
12 -1.996262 1 C py 28 -1.990374 1 C dyz
129 -1.991054 8 H s 8 -1.926097 1 C py
54 -1.854541 2 C dxy 44 1.624278 2 C px
82 1.454174 3 C dxx 56 -1.419609 2 C dyy
Vector 117 Occ=0.000000D+00 E= 3.665953D+00
MO Center= -1.5D-01, 5.9D-02, -7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.071948 8 H s 64 -3.758199 3 C s
14 3.625730 1 C s 53 3.640777 2 C dxx
85 -3.436636 3 C dyy 119 -3.142150 7 H s
43 -3.057875 2 C s 39 2.650238 2 C s
83 -2.662575 3 C dxy 139 2.393519 9 H s
Vector 118 Occ=0.000000D+00 E= 3.669336D+00
MO Center= 2.3D-01, -6.8D-02, 6.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.661932 3 C s 129 -2.518244 8 H s
139 -2.150203 9 H s 85 1.975468 3 C dyy
82 1.961918 3 C dxx 53 -1.597165 2 C dxx
43 1.532615 2 C s 39 -1.421057 2 C s
99 -1.371919 5 H s 9 1.217292 1 C pz
Vector 119 Occ=0.000000D+00 E= 3.721309D+00
MO Center= -4.4D-02, 1.4D-01, -5.7D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.543762 7 H s 54 -2.888079 2 C dxy
72 2.786235 3 C s 89 -2.624672 4 H s
37 -2.601508 2 C py 43 -2.367990 2 C s
25 -1.887770 1 C dxy 139 1.763810 9 H s
64 -1.593693 3 C s 8 1.438845 1 C py
Vector 120 Occ=0.000000D+00 E= 3.779611D+00
MO Center= 9.7D-02, -1.2D-01, -5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.814312 2 C dxy 83 -2.620941 3 C dxy
139 2.588001 9 H s 68 2.553947 3 C s
70 2.284371 3 C py 39 -2.271152 2 C s
41 2.052152 2 C py 65 -1.931185 3 C px
37 1.882617 2 C py 66 1.812939 3 C py
Vector 121 Occ=0.000000D+00 E= 3.807457D+00
MO Center= -1.2D+00, 3.0D-01, -3.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.885680 2 C s 14 -1.340861 1 C s
56 1.213045 2 C dyy 72 -1.159358 3 C s
129 -1.136620 8 H s 83 1.049171 3 C dxy
35 0.810447 2 C s 119 -0.792581 7 H s
66 -0.719640 3 C py 94 0.636968 4 H pz
Vector 122 Occ=0.000000D+00 E= 3.836424D+00
MO Center= 3.4D-01, -2.6D-02, 5.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.498096 9 H s 82 -3.351916 3 C dxx
56 3.180513 2 C dyy 119 -2.911671 7 H s
6 2.133294 1 C s 14 -1.774733 1 C s
29 1.751573 1 C dzz 65 -1.678391 3 C px
109 -1.609634 6 H s 64 -1.495440 3 C s
Vector 123 Occ=0.000000D+00 E= 3.937409D+00
MO Center= 8.5D-01, -3.3D-01, 1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.661099 2 C dxz 68 -0.604053 3 C s
134 0.603198 8 H pz 6 -0.588021 1 C s
124 0.573807 7 H pz 65 -0.547626 3 C px
53 0.536365 2 C dxx 137 -0.521236 8 H pz
127 -0.517012 7 H pz 56 -0.499163 2 C dyy
Vector 124 Occ=0.000000D+00 E= 3.937928D+00
MO Center= 5.7D-01, -4.1D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.277892 2 C s 14 -1.139394 1 C s
10 -0.851406 1 C s 68 0.840314 3 C s
65 0.742701 3 C px 139 -0.721639 9 H s
39 -0.652195 2 C s 54 -0.613385 2 C dxy
53 -0.551297 2 C dxx 143 -0.545040 9 H py
Vector 125 Occ=0.000000D+00 E= 3.952236D+00
MO Center= -1.0D+00, -3.4D-02, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.852224 3 C s 26 0.824662 1 C dxz
9 -0.710638 1 C pz 112 -0.713067 6 H px
102 0.637850 5 H px 72 0.632757 3 C s
99 0.631495 5 H s 10 -0.548147 1 C s
115 0.548959 6 H px 107 -0.524024 5 H pz
Vector 126 Occ=0.000000D+00 E= 3.993439D+00
MO Center= 1.2D+00, -1.0D+00, 2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.885081 3 C dxz 84 -0.880961 3 C dxz
134 0.758714 8 H pz 144 -0.741377 9 H pz
137 -0.671070 8 H pz 147 0.662946 9 H pz
86 -0.638793 3 C dyz 80 0.623802 3 C dyz
43 -0.333884 2 C s 72 0.300471 3 C s
Vector 127 Occ=0.000000D+00 E= 4.017556D+00
MO Center= 7.8D-01, 2.7D-01, 6.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.860198 7 H pz 43 0.848981 2 C s
57 0.802851 2 C dyz 127 -0.798867 7 H pz
72 -0.730898 3 C s 51 -0.725024 2 C dyz
144 -0.532136 9 H pz 147 0.500447 9 H pz
42 0.479770 2 C pz 134 -0.469172 8 H pz
Vector 128 Occ=0.000000D+00 E= 4.045395D+00
MO Center= -7.1D-01, 3.0D-01, -8.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.995219 1 C s 39 -3.060293 2 C s
68 2.177996 3 C s 72 -1.751639 3 C s
36 -1.412491 2 C px 119 1.385027 7 H s
11 -1.357123 1 C px 139 -1.357485 9 H s
7 -1.341386 1 C px 43 -1.257187 2 C s
Vector 129 Occ=0.000000D+00 E= 4.077361D+00
MO Center= -7.2D-01, 1.7D-01, -6.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.395816 3 C s 43 3.093235 2 C s
39 -1.832629 2 C s 45 -1.490507 2 C py
83 1.138761 3 C dxy 6 1.104571 1 C s
54 1.036702 2 C dxy 82 -0.929777 3 C dxx
53 -0.880231 2 C dxx 56 0.842614 2 C dyy
Vector 130 Occ=0.000000D+00 E= 4.113825D+00
MO Center= -1.4D+00, 7.4D-01, -5.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.039116 1 C pz 28 0.919214 1 C dyz
94 0.888594 4 H pz 97 -0.860096 4 H pz
22 -0.597565 1 C dyz 14 0.533566 1 C s
9 -0.514220 1 C pz 20 0.515789 1 C dxz
103 0.465131 5 H py 42 -0.462632 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.117385D+00
MO Center= 3.2D-02, 2.5D-01, 3.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.381033 1 C s 40 2.174312 2 C px
39 -2.082174 2 C s 72 1.731356 3 C s
27 -1.427686 1 C dyy 119 -1.419594 7 H s
35 1.391898 2 C s 54 -1.332615 2 C dxy
56 1.311372 2 C dyy 43 -1.299588 2 C s
Vector 132 Occ=0.000000D+00 E= 4.161734D+00
MO Center= -5.4D-01, 1.4D-01, -1.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.749499 3 C dyy 129 1.753119 8 H s
53 1.651352 2 C dxx 54 -1.307742 2 C dxy
12 1.295693 1 C py 119 1.281583 7 H s
56 -1.226541 2 C dyy 83 -1.149766 3 C dxy
40 -0.963646 2 C px 64 -0.960778 3 C s
Vector 133 Occ=0.000000D+00 E= 4.231161D+00
MO Center= 1.1D-01, 5.3D-01, -1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.261569 3 C s 10 -3.258284 1 C s
41 2.810656 2 C py 40 -2.353122 2 C px
72 -2.081252 3 C s 39 -2.042613 2 C s
70 1.733875 3 C py 11 -1.456246 1 C px
43 1.454181 2 C s 85 -1.258292 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.277615D+00
MO Center= -4.3D-01, -3.7D-01, -9.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.348770 2 C s 68 -4.251051 3 C s
10 -2.562378 1 C s 72 2.156758 3 C s
35 -2.049712 2 C s 43 -2.019021 2 C s
119 2.018311 7 H s 56 -1.797405 2 C dyy
64 1.796501 3 C s 82 1.701481 3 C dxx
Vector 135 Occ=0.000000D+00 E= 4.438298D+00
MO Center= -3.2D-02, -2.3D-02, -1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.127601 2 C s 139 3.002759 9 H s
68 -2.502476 3 C s 43 -2.387025 2 C s
14 2.327729 1 C s 82 -2.267051 3 C dxx
119 -1.941266 7 H s 129 1.674234 8 H s
54 1.581993 2 C dxy 145 -1.321969 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641224D+00
MO Center= 7.1D-01, -3.6D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.370566 1 C s 43 -3.661769 2 C s
68 2.482470 3 C s 129 -2.377626 8 H s
44 1.922619 2 C px 85 1.859067 3 C dyy
53 -1.844187 2 C dxx 35 -1.694163 2 C s
139 -1.676027 9 H s 6 1.461544 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903352D+00
MO Center= 6.6D-02, 3.1D-01, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.038402 2 C dxx 6 -1.792352 1 C s
139 1.774633 9 H s 7 -1.645304 1 C px
14 -1.555365 1 C s 24 -1.512057 1 C dxx
10 1.424585 1 C s 36 -1.405583 2 C px
64 -1.351551 3 C s 82 -1.334705 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.058371D+00
MO Center= -1.1D+00, -5.8D-02, -2.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.282944 1 C pz 22 -1.064443 1 C dyz
20 -0.923707 1 C dxz 99 -0.913467 5 H s
44 0.865359 2 C px 109 0.783325 6 H s
14 0.704232 1 C s 104 0.689115 5 H pz
114 0.637998 6 H pz 73 -0.625170 3 C px
Vector 139 Occ=0.000000D+00 E= 5.085177D+00
MO Center= -9.6D-02, -3.7D-01, -1.5D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.809894 2 C s 72 -2.030198 3 C s
73 1.658083 3 C px 119 1.665237 7 H s
44 -1.361940 2 C px 14 -1.341299 1 C s
45 -1.194747 2 C py 66 -1.131048 3 C py
130 1.062296 8 H s 56 -1.021601 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.133529D+00
MO Center= -6.9D-01, 3.5D-01, -4.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.192119 2 C dxy 72 -1.473998 3 C s
8 1.405439 1 C py 44 1.241105 2 C px
43 1.213795 2 C s 66 1.116816 3 C py
89 -0.965028 4 H s 74 -0.940536 3 C py
93 0.867661 4 H py 119 -0.815942 7 H s
Vector 141 Occ=0.000000D+00 E= 5.191766D+00
MO Center= 8.9D-01, -8.3D-03, 9.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.412254 2 C py 66 2.146417 3 C py
43 -2.102594 2 C s 83 -1.954876 3 C dxy
65 -1.825086 3 C px 54 1.557159 2 C dxy
35 -1.457640 2 C s 39 1.368452 2 C s
72 1.307194 3 C s 48 1.249027 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.650897D+00
MO Center= 6.9D-01, -2.1D-01, 8.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.321012 3 C s 39 4.630830 2 C s
35 4.481866 2 C s 43 -4.284819 2 C s
68 3.392482 3 C s 14 2.842698 1 C s
76 -2.279914 3 C dxx 79 -2.255750 3 C dyy
81 -2.260805 3 C dzz 47 -2.231456 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.814317D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.117945 1 C s 6 6.565822 1 C s
21 -3.149332 1 C dyy 23 -3.158681 1 C dzz
18 -3.119021 1 C dxx 43 -2.646641 2 C s
27 -2.527739 1 C dyy 29 -2.430287 1 C dzz
24 -2.409447 1 C dxx 14 1.826009 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954061D+00
MO Center= 6.1D-01, -1.5D-01, 6.9D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.856758 2 C s 68 -5.896845 3 C s
35 4.359332 2 C s 64 -4.283148 3 C s
72 3.270666 3 C s 43 -3.147585 2 C s
10 -2.663489 1 C s 50 -2.300358 2 C dyy
52 -2.288931 2 C dzz 47 -2.254652 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463092D+01
MO Center= 6.7D-01, -2.3D-01, 8.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.111067 2 C s 43 -5.106415 2 C s
64 4.912458 3 C s 68 4.514518 3 C s
35 3.571670 2 C s 14 3.411816 1 C s
60 -3.250701 3 C s 31 -2.927074 2 C s
53 -2.044472 2 C dxx 56 -2.021115 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532560D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.670970 1 C s 6 5.819488 1 C s
2 -4.466849 1 C s 27 -2.827776 1 C dyy
23 -2.741004 1 C dzz 21 -2.723115 1 C dyy
18 -2.690516 1 C dxx 24 -2.670448 1 C dxx
29 -2.609021 1 C dzz 1 2.508454 1 C s
Vector 147 Occ=0.000000D+00 E= 3.564237D+01
MO Center= 6.5D-01, -1.5D-01, 7.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.331773 2 C s 68 -6.989787 3 C s
43 -4.710794 2 C s 72 4.415131 3 C s
35 4.166934 2 C s 64 -3.798115 3 C s
31 -3.400064 2 C s 60 3.072972 3 C s
53 -2.424837 2 C dxx 58 -2.335858 2 C dzz
center of mass
--------------
x = 0.05175187 y = -0.00289799 z = 0.00381301
moments of inertia (a.u.)
------------------
69.457839283144 59.643996875651 -19.194992283968
59.643996875651 165.254883912493 9.745840397178
-19.194992283968 9.745840397178 218.264597540246
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.144154 -0.072077 -0.072077 0.000000
1 0 1 0 0.067050 0.033525 0.033525 0.000000
1 0 0 1 -0.018339 -0.009170 -0.009170 0.000000
2 2 0 0 -14.639287 -58.054504 -58.054504 101.469721
2 1 1 0 0.042053 17.816614 17.816614 -35.591174
2 1 0 1 0.184719 -5.899995 -5.899995 11.984710
2 0 2 0 -14.261394 -28.824183 -28.824183 43.386971
2 0 1 1 -0.112760 2.987604 2.987604 -6.087968
2 0 0 2 -16.333876 -11.769470 -11.769470 7.205064
Task times cpu: 17.9s wall: 18.0s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17373867 0.38185879 -0.14526367
2 C 6.0000 0.31666633 0.35189779 0.00393833
3 C 6.0000 1.05051233 -0.74424521 0.15553933
4 H 1.0000 -1.56933867 1.38380179 0.03607433
5 H 1.0000 -1.65037267 -0.27907521 0.58332133
6 H 1.0000 -1.48249567 0.06667379 -1.14166367
7 H 1.0000 0.81614333 1.31607579 -0.00687867
8 H 1.0000 0.60072933 -1.72962921 0.17484033
9 H 1.0000 2.12469433 -0.69491521 0.26902233
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8586206266
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22834
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53989
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62065
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 163.41782
24 Torsion 3 2 1 5 44.99786
25 Torsion 3 2 1 6 -75.51674
26 Torsion 4 1 2 7 -16.02415
27 Torsion 5 1 2 7 -134.44411
28 Torsion 6 1 2 7 105.04129
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17373867 0.38185879 -0.14526367
C 0.31666633 0.35189779 0.00393833
C 1.05051233 -0.74424521 0.15553933
H -1.56933867 1.38380179 0.03607433
H -1.65037267 -0.27907521 0.58332133
H -1.48249567 0.06667379 -1.14166367
H 0.81614333 1.31607579 -0.00687867
H 0.60072933 -1.72962921 0.17484033
H 2.12469433 -0.69491521 0.26902233
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 263.7
Time prior to 1st pass: 263.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9486858422 -1.89D+02 4.15D-04 8.12D-03 267.9
d= 0,ls=0.0,diis 2 -117.9502236126 -1.54D-03 5.82D-05 5.50D-05 272.1
d= 0,ls=0.0,diis 3 -117.9502399201 -1.63D-05 1.10D-05 1.18D-06 276.4
d= 0,ls=0.0,diis 4 -117.9502397880 1.32D-07 5.16D-06 2.50D-06 280.7
Total DFT energy = -117.950239787987
One electron energy = -297.139469815142
Coulomb energy = 126.840586574805
Exchange-Corr. energy = -18.509977174241
Nuclear repulsion energy = 70.858620626592
Numeric. integr. density = 24.000001173050
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017835D+01
MO Center= 3.2D-01, 3.5D-01, 4.0D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564822 2 C s 31 0.452876 2 C s
39 0.069080 2 C s 43 -0.047898 2 C s
35 0.030048 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016861D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452967 1 C s
10 0.058972 1 C s 6 0.035185 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016262D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564841 3 C s 60 0.452940 3 C s
68 0.058580 3 C s 64 0.036490 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907677D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343768 2 C s 64 0.256667 3 C s
6 0.253891 1 C s 39 0.137400 2 C s
31 -0.128628 2 C s 68 0.097445 3 C s
60 -0.096720 3 C s 2 -0.093458 1 C s
30 -0.086623 2 C s 10 0.082857 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894657D-01
MO Center= -2.6D-01, 5.5D-03, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341164 1 C s 64 -0.307814 3 C s
10 0.149962 1 C s 2 -0.126083 1 C s
68 -0.115569 3 C s 36 -0.111798 2 C px
60 0.110575 3 C s 89 0.087075 4 H s
1 -0.084124 1 C s 32 -0.080082 2 C px
Vector 6 Occ=2.000000D+00 E=-5.571567D-01
MO Center= 3.8D-01, -7.5D-02, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301577 2 C s 64 -0.233153 3 C s
119 0.138405 7 H s 39 0.134107 2 C s
6 -0.129638 1 C s 129 -0.116448 8 H s
66 0.115530 3 C py 118 0.114314 7 H s
68 -0.109519 3 C s 31 -0.101876 2 C s
Vector 7 Occ=2.000000D+00 E=-4.704701D-01
MO Center= 4.8D-01, -5.1D-03, 7.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205759 3 C px 139 0.173517 9 H s
37 0.161993 2 C py 61 0.151716 3 C px
138 0.125231 9 H s 8 0.121735 1 C py
119 0.122245 7 H s 33 0.119499 2 C py
89 0.119156 4 H s 69 0.096849 3 C px
Vector 8 Occ=2.000000D+00 E=-4.275527D-01
MO Center= 5.6D-03, -3.2D-01, 7.0D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222884 3 C py 129 -0.181475 8 H s
36 0.171521 2 C px 62 0.163778 3 C py
7 -0.151230 1 C px 128 -0.124650 8 H s
37 -0.122476 2 C py 32 0.120421 2 C px
8 -0.116126 1 C py 70 0.113009 3 C py
Vector 9 Occ=2.000000D+00 E=-4.197368D-01
MO Center= -1.1D+00, 1.9D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.271742 1 C pz 109 -0.206370 6 H s
5 0.194287 1 C pz 99 0.172411 5 H s
13 0.165134 1 C pz 108 -0.145765 6 H s
98 0.120716 5 H s 38 0.108715 2 C pz
110 -0.087496 6 H s 100 0.073684 5 H s
Vector 10 Occ=2.000000D+00 E=-3.753443D-01
MO Center= -5.1D-01, 3.3D-01, 3.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.220799 1 C py 89 0.209965 4 H s
65 -0.159488 3 C px 4 0.157688 1 C py
88 0.151073 4 H s 12 0.148715 1 C py
139 -0.125057 9 H s 37 -0.117735 2 C py
61 -0.116927 3 C px 99 -0.115891 5 H s
Vector 11 Occ=2.000000D+00 E=-3.476857D-01
MO Center= 2.8D-01, 1.2D-02, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.185072 7 H s 7 0.170061 1 C px
36 -0.162151 2 C px 129 -0.141861 8 H s
37 -0.135726 2 C py 118 -0.134093 7 H s
139 0.130158 9 H s 3 0.117387 1 C px
66 0.114437 3 C py 32 -0.111585 2 C px
Vector 12 Occ=2.000000D+00 E=-2.618310D-01
MO Center= 5.3D-01, -2.2D-01, 4.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274910 3 C pz 38 0.253571 2 C pz
71 0.235019 3 C pz 42 0.214576 2 C pz
63 0.183017 3 C pz 34 0.167976 2 C pz
109 0.098492 6 H s 110 0.086659 6 H s
9 -0.084032 1 C pz 99 -0.068821 5 H s
Vector 13 Occ=0.000000D+00 E=-6.114908D-03
MO Center= 4.2D-01, -3.6D-01, 9.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.773794 5 H s 75 0.685011 3 C pz
111 -0.656840 6 H s 46 -0.642220 2 C pz
72 -0.604740 3 C s 43 0.533498 2 C s
14 -0.406501 1 C s 42 -0.387609 2 C pz
71 0.346346 3 C pz 45 -0.329500 2 C py
Vector 14 Occ=0.000000D+00 E=-4.479597D-03
MO Center= -6.0D-01, 4.5D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.808100 1 C s 43 -3.731521 2 C s
72 2.594698 3 C s 44 1.688174 2 C px
121 -1.434738 7 H s 45 1.100765 2 C py
131 -1.105865 8 H s 91 -1.066322 4 H s
111 -1.012057 6 H s 101 -0.909806 5 H s
Vector 15 Occ=0.000000D+00 E= 1.521342D-02
MO Center= 5.0D-01, 4.7D-01, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.345328 1 C s 121 2.609876 7 H s
72 -2.437690 3 C s 141 1.618022 9 H s
45 -1.402687 2 C py 43 -1.358682 2 C s
101 -1.307642 5 H s 111 -1.094932 6 H s
91 -0.601040 4 H s 131 -0.583159 8 H s
Vector 16 Occ=0.000000D+00 E= 1.726617D-02
MO Center= 4.4D-01, -6.4D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -2.281323 8 H s 72 2.248782 3 C s
91 1.780391 4 H s 43 -1.636946 2 C s
141 -1.517235 9 H s 121 1.218155 7 H s
74 -0.565491 3 C py 15 0.529686 1 C px
16 -0.486955 1 C py 45 -0.411925 2 C py
Vector 17 Occ=0.000000D+00 E= 3.812992D-02
MO Center= -1.3D+00, 1.1D-01, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.538221 2 C s 72 -4.653936 3 C s
111 -3.994546 6 H s 91 2.138925 4 H s
101 2.080422 5 H s 17 -1.514782 1 C pz
14 -1.444200 1 C s 73 1.447017 3 C px
45 -1.240483 2 C py 46 0.826419 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.561993D-02
MO Center= 8.8D-01, -3.7D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.060723 9 H s 43 5.473326 2 C s
131 -5.093150 8 H s 121 -4.849805 7 H s
73 -3.611243 3 C px 44 3.450005 2 C px
74 -3.105444 3 C py 72 -2.915291 3 C s
45 1.808908 2 C py 91 1.217637 4 H s
Vector 19 Occ=0.000000D+00 E= 5.235619D-02
MO Center= -9.6D-01, -5.9D-02, 7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.118875 2 C s 72 -4.394614 3 C s
91 4.172033 4 H s 101 -3.811485 5 H s
131 3.215699 8 H s 14 -2.256200 1 C s
73 2.040463 3 C px 16 -1.739728 1 C py
141 -1.466257 9 H s 44 -1.098392 2 C px
Vector 20 Occ=0.000000D+00 E= 7.953077D-02
MO Center= -8.8D-01, -1.1D-01, 3.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.520144 3 C s 43 -4.877251 2 C s
45 3.168872 2 C py 14 -2.981432 1 C s
44 -2.575105 2 C px 15 -2.346482 1 C px
74 2.324753 3 C py 16 -2.192321 1 C py
111 -1.947657 6 H s 131 1.634436 8 H s
Vector 21 Occ=0.000000D+00 E= 8.755759D-02
MO Center= 4.6D-01, -2.5D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.076332 2 C s 72 -5.393403 3 C s
14 -2.978397 1 C s 45 -2.634133 2 C py
101 2.414223 5 H s 16 1.576854 1 C py
121 1.559303 7 H s 111 -1.492051 6 H s
73 1.390398 3 C px 74 -1.124501 3 C py
Vector 22 Occ=0.000000D+00 E= 9.083362D-02
MO Center= 8.8D-02, -5.0D-02, -1.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.281814 2 C s 72 -16.983538 3 C s
14 -16.302494 1 C s 45 -7.908944 2 C py
121 6.940119 7 H s 73 5.892959 3 C px
44 -5.245811 2 C px 15 -5.069997 1 C px
141 -3.658415 9 H s 131 2.856187 8 H s
Vector 23 Occ=0.000000D+00 E= 1.082070D-01
MO Center= -4.2D-01, 8.4D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.793669 2 C s 14 -7.847390 1 C s
72 -6.835358 3 C s 101 -3.524116 5 H s
45 -3.503930 2 C py 111 2.915516 6 H s
17 2.698952 1 C pz 73 2.518407 3 C px
15 -2.424365 1 C px 131 2.321404 8 H s
Vector 24 Occ=0.000000D+00 E= 1.147964D-01
MO Center= 9.8D-02, 3.0D-01, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.508976 1 C s 72 -5.764177 3 C s
44 5.265663 2 C px 43 -4.114102 2 C s
45 -3.410504 2 C py 16 2.774948 1 C py
73 -1.935840 3 C px 101 1.783251 5 H s
15 1.491090 1 C px 68 -1.355602 3 C s
Vector 25 Occ=0.000000D+00 E= 1.235111D-01
MO Center= -8.9D-01, 4.3D-01, -4.6D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.546784 1 C s 91 -3.560524 4 H s
101 -2.886977 5 H s 44 2.705878 2 C px
141 -2.665108 9 H s 111 -2.291284 6 H s
72 2.144996 3 C s 39 -1.338976 2 C s
68 -1.290215 3 C s 15 -1.254658 1 C px
Vector 26 Occ=0.000000D+00 E= 1.368133D-01
MO Center= 4.1D-01, 6.5D-01, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.264009 1 C s 72 -7.970811 3 C s
121 6.226377 7 H s 45 -5.071834 2 C py
43 -3.047994 2 C s 101 -2.725065 5 H s
141 2.017823 9 H s 74 -1.911289 3 C py
111 -1.656985 6 H s 131 -1.645656 8 H s
Vector 27 Occ=0.000000D+00 E= 1.389311D-01
MO Center= 3.9D-01, -1.2D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.353568 1 C s 72 -9.371827 3 C s
44 9.079394 2 C px 74 -5.079166 3 C py
15 4.642786 1 C px 17 4.335923 1 C pz
111 3.472034 6 H s 131 -3.479309 8 H s
43 -2.785272 2 C s 46 -2.586516 2 C pz
Vector 28 Occ=0.000000D+00 E= 1.405199D-01
MO Center= 2.7D-01, -3.2D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.442407 1 C s 72 -13.402352 3 C s
44 6.671919 2 C px 91 -4.238543 4 H s
141 4.114476 9 H s 43 -3.538399 2 C s
16 2.965733 1 C py 111 2.696977 6 H s
131 2.460586 8 H s 17 2.407862 1 C pz
Vector 29 Occ=0.000000D+00 E= 1.445754D-01
MO Center= 5.4D-01, -7.1D-01, 4.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.604787 1 C s 72 -21.015689 3 C s
44 16.300127 2 C px 74 -10.094973 3 C py
15 8.053142 1 C px 131 -7.124353 8 H s
45 -5.490311 2 C py 101 4.634937 5 H s
46 4.528798 2 C pz 16 2.436937 1 C py
Vector 30 Occ=0.000000D+00 E= 1.590766D-01
MO Center= 9.6D-01, -5.5D-01, 9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 11.031395 3 C px 141 -10.089682 9 H s
72 -9.914487 3 C s 131 8.890287 8 H s
14 8.563090 1 C s 45 -7.971410 2 C py
121 6.925088 7 H s 74 4.163385 3 C py
44 -3.280181 2 C px 15 2.953772 1 C px
Vector 31 Occ=0.000000D+00 E= 1.687819D-01
MO Center= -5.5D-02, 1.1D-01, -4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.408593 2 C s 72 -34.999731 3 C s
44 7.648078 2 C px 74 -7.525772 3 C py
91 5.839185 4 H s 45 -5.017552 2 C py
111 -4.739637 6 H s 121 -4.388602 7 H s
73 4.055943 3 C px 16 -2.913560 1 C py
Vector 32 Occ=0.000000D+00 E= 1.830409D-01
MO Center= -1.1D+00, 1.6D-01, 2.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.138764 3 C s 43 -14.042683 2 C s
45 7.949430 2 C py 101 -4.797497 5 H s
74 4.742371 3 C py 121 -4.247822 7 H s
44 -2.634469 2 C px 111 2.386020 6 H s
131 2.310883 8 H s 17 2.089891 1 C pz
Vector 33 Occ=0.000000D+00 E= 2.036738D-01
MO Center= -2.6D-01, -1.9D-01, 8.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.030218 3 C s 43 -19.027696 2 C s
45 9.903929 2 C py 44 -8.539897 2 C px
14 -7.666204 1 C s 74 7.565225 3 C py
73 -3.318754 3 C px 15 -2.999236 1 C px
68 -2.878673 3 C s 91 -2.607075 4 H s
Vector 34 Occ=0.000000D+00 E= 2.147924D-01
MO Center= 7.0D-01, -1.9D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.575733 2 C s 14 -33.200515 1 C s
72 -31.964704 3 C s 45 -10.597402 2 C py
44 -10.042274 2 C px 15 -9.179616 1 C px
121 5.213382 7 H s 73 4.380885 3 C px
39 -3.597094 2 C s 140 3.597439 9 H s
Vector 35 Occ=0.000000D+00 E= 2.213670D-01
MO Center= -3.0D-01, 4.0D-01, -2.3D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.670977 2 C s 72 -23.507414 3 C s
73 7.946430 3 C px 45 -5.485443 2 C py
141 -3.741538 9 H s 74 -2.988696 3 C py
110 -2.713449 6 H s 120 -2.556963 7 H s
90 2.470704 4 H s 131 2.145228 8 H s
Vector 36 Occ=0.000000D+00 E= 2.569319D-01
MO Center= -5.0D-01, 1.6D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.687265 1 C s 44 15.971191 2 C px
43 -15.095131 2 C s 15 8.069598 1 C px
72 -6.800317 3 C s 74 -6.309688 3 C py
121 -6.167266 7 H s 73 -5.888677 3 C px
131 -5.771819 8 H s 141 4.869419 9 H s
Vector 37 Occ=0.000000D+00 E= 2.961271D-01
MO Center= -9.7D-01, 3.6D-01, -3.8D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.220331 1 C s 43 -15.220640 2 C s
10 7.877715 1 C s 73 6.608082 3 C px
45 -6.220686 2 C py 121 6.033342 7 H s
39 -5.962963 2 C s 141 -5.264926 9 H s
100 -4.988738 5 H s 110 -5.013218 6 H s
Vector 38 Occ=0.000000D+00 E= 3.461598D-01
MO Center= 2.6D-01, -1.4D-01, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.737704 1 C s 44 14.615517 2 C px
43 -12.992154 2 C s 73 -11.484615 3 C px
45 7.741696 2 C py 131 -7.779277 8 H s
74 -7.433683 3 C py 141 6.726605 9 H s
121 -6.444953 7 H s 10 6.055988 1 C s
Vector 39 Occ=0.000000D+00 E= 3.590646D-01
MO Center= 4.3D-01, -5.7D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.800031 3 C s 68 -9.236932 3 C s
43 -8.986862 2 C s 39 7.919570 2 C s
44 -5.790057 2 C px 74 4.820961 3 C py
14 -4.475681 1 C s 41 -4.407504 2 C py
45 4.006701 2 C py 70 -4.024785 3 C py
Vector 40 Occ=0.000000D+00 E= 4.125711D-01
MO Center= 6.7D-02, 3.3D-01, -4.5D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.256466 2 C s 72 -11.097360 3 C s
45 -6.791116 2 C py 68 -5.882133 3 C s
73 3.938259 3 C px 121 3.495319 7 H s
141 -2.581393 9 H s 64 2.508091 3 C s
100 -2.170482 5 H s 14 -1.900797 1 C s
Vector 41 Occ=0.000000D+00 E= 4.305785D-01
MO Center= -1.6D-01, -4.9D-02, 1.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.174562 2 C s 14 -9.709960 1 C s
39 -5.227750 2 C s 72 -4.777947 3 C s
10 -4.372303 1 C s 73 -3.724003 3 C px
141 3.636094 9 H s 74 -2.826224 3 C py
35 2.510385 2 C s 130 -2.513154 8 H s
Vector 42 Occ=0.000000D+00 E= 4.367892D-01
MO Center= 9.3D-02, 1.8D-01, -4.6D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.185228 3 C s 10 5.102177 1 C s
43 -4.849496 2 C s 39 -4.327581 2 C s
45 4.079328 2 C py 121 -3.151503 7 H s
74 2.922544 3 C py 120 -2.614047 7 H s
90 -2.243375 4 H s 68 -2.192606 3 C s
Vector 43 Occ=0.000000D+00 E= 4.552581D-01
MO Center= -1.1D+00, 4.9D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.452138 2 C s 72 -11.587186 3 C s
45 -5.316411 2 C py 17 -3.836543 1 C pz
68 -3.608208 3 C s 74 -2.852368 3 C py
101 2.491661 5 H s 111 -2.487059 6 H s
110 -2.458514 6 H s 46 2.016297 2 C pz
Vector 44 Occ=0.000000D+00 E= 4.772769D-01
MO Center= -3.7D-01, 1.4D-02, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.655988 2 C s 72 -9.928981 3 C s
73 3.244309 3 C px 14 -3.215102 1 C s
45 -3.102756 2 C py 16 -2.222024 1 C py
91 2.068861 4 H s 74 -1.908622 3 C py
39 -1.708461 2 C s 141 -1.605954 9 H s
Vector 45 Occ=0.000000D+00 E= 4.975673D-01
MO Center= 4.8D-01, -5.5D-01, 1.6D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.103352 3 C s 43 -15.211213 2 C s
45 6.543168 2 C py 14 5.307077 1 C s
10 4.801464 1 C s 140 -2.916833 9 H s
121 -2.603469 7 H s 16 -2.464944 1 C py
68 -2.316581 3 C s 131 -2.311868 8 H s
Vector 46 Occ=0.000000D+00 E= 5.290904D-01
MO Center= 1.5D-01, -9.5D-02, -7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.203779 2 C s 10 -10.832939 1 C s
14 -8.742291 1 C s 72 -5.354791 3 C s
6 3.271749 1 C s 120 -3.263456 7 H s
39 2.907044 2 C s 130 2.793709 8 H s
121 -2.368632 7 H s 110 2.218489 6 H s
Vector 47 Occ=0.000000D+00 E= 5.331078D-01
MO Center= 6.5D-01, 5.4D-02, 8.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.592470 2 C s 72 -4.410474 3 C s
14 -3.756151 1 C s 10 -3.644441 1 C s
39 2.081641 2 C s 120 -1.592215 7 H s
13 -1.503577 1 C pz 90 1.406084 4 H s
6 1.186815 1 C s 130 1.141824 8 H s
Vector 48 Occ=0.000000D+00 E= 5.440106D-01
MO Center= 6.3D-01, -8.1D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.789273 3 C s 72 -11.794765 3 C s
43 6.124036 2 C s 39 -5.821241 2 C s
10 4.959561 1 C s 14 4.682474 1 C s
64 -4.231339 3 C s 44 2.732504 2 C px
35 2.422490 2 C s 85 -2.357071 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.523930D-01
MO Center= -1.0D+00, 2.4D-01, -3.9D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.339323 1 C s 6 -4.271825 1 C s
68 -3.147690 3 C s 110 -2.992394 6 H s
24 -2.645057 1 C dxx 39 -2.644413 2 C s
90 -2.230991 4 H s 27 -2.182736 1 C dyy
140 2.063083 9 H s 29 -2.043588 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.591203D-01
MO Center= 6.3D-01, 4.1D-01, -1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.151932 2 C s 39 -9.880965 2 C s
72 -8.098203 3 C s 14 -5.097057 1 C s
10 -2.936761 1 C s 120 2.865152 7 H s
131 2.739782 8 H s 73 2.644451 3 C px
68 2.459167 3 C s 35 2.429650 2 C s
Vector 51 Occ=0.000000D+00 E= 5.699738D-01
MO Center= -7.0D-01, 4.5D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.660312 1 C s 68 8.023410 3 C s
44 5.381893 2 C px 72 -4.843960 3 C s
39 -3.540764 2 C s 12 3.406320 1 C py
90 -3.372381 4 H s 91 3.174080 4 H s
43 -2.358807 2 C s 121 -2.290744 7 H s
Vector 52 Occ=0.000000D+00 E= 5.748070D-01
MO Center= -1.2D+00, -5.7D-02, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.947048 2 C s 10 -5.809533 1 C s
72 -4.948065 3 C s 14 -4.872938 1 C s
13 -3.434633 1 C pz 100 3.297511 5 H s
101 -2.791453 5 H s 111 2.513015 6 H s
44 -1.825089 2 C px 6 1.803259 1 C s
Vector 53 Occ=0.000000D+00 E= 6.001668D-01
MO Center= 2.7D-01, -1.6D-01, -3.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.660904 2 C s 39 -9.072738 2 C s
72 -7.445013 3 C s 14 -5.946625 1 C s
10 5.427276 1 C s 44 -3.436849 2 C px
15 -2.724681 1 C px 45 -2.514122 2 C py
11 2.307691 1 C px 35 2.212990 2 C s
Vector 54 Occ=0.000000D+00 E= 6.032152D-01
MO Center= 8.2D-02, 1.2D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.295003 2 C s 39 12.357533 2 C s
10 -9.219493 1 C s 72 7.928254 3 C s
44 4.738726 2 C px 14 4.362965 1 C s
45 3.665213 2 C py 40 -3.239953 2 C px
15 3.109533 1 C px 35 -3.024722 2 C s
Vector 55 Occ=0.000000D+00 E= 6.373996D-01
MO Center= 4.6D-01, -3.4D-01, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.896296 1 C s 39 -5.436084 2 C s
43 4.169680 2 C s 72 -3.378284 3 C s
110 -2.191131 6 H s 6 -1.923738 1 C s
35 1.584517 2 C s 13 -1.411696 1 C pz
40 1.267839 2 C px 11 1.172485 1 C px
Vector 56 Occ=0.000000D+00 E= 6.812247D-01
MO Center= -1.6D-01, 2.2D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.309642 1 C s 43 -11.951266 2 C s
39 6.234569 2 C s 10 -6.109056 1 C s
15 2.704921 1 C px 40 -2.558096 2 C px
44 2.464775 2 C px 11 -2.280218 1 C px
110 -1.984466 6 H s 72 1.938083 3 C s
Vector 57 Occ=0.000000D+00 E= 6.867288D-01
MO Center= 9.7D-01, -2.7D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.393487 1 C s 43 -10.611609 2 C s
44 10.588592 2 C px 73 -9.490449 3 C px
45 7.467691 2 C py 120 -6.162873 7 H s
130 -5.945371 8 H s 72 5.853289 3 C s
121 -5.525841 7 H s 141 5.022788 9 H s
Vector 58 Occ=0.000000D+00 E= 6.996530D-01
MO Center= -4.0D-01, 6.8D-02, -1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.399379 1 C s 43 -12.023994 2 C s
44 5.854649 2 C px 10 -4.917246 1 C s
15 4.233261 1 C px 39 3.424832 2 C s
11 -2.934602 1 C px 40 -2.918136 2 C px
100 -2.859378 5 H s 72 -2.599534 3 C s
Vector 59 Occ=0.000000D+00 E= 7.201862D-01
MO Center= 7.6D-01, -2.1D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.828840 3 C s 43 -18.586559 2 C s
68 -14.871417 3 C s 39 13.530006 2 C s
74 6.184300 3 C py 70 -6.101833 3 C py
44 -6.057688 2 C px 41 -6.015228 2 C py
45 5.379817 2 C py 40 5.146477 2 C px
Vector 60 Occ=0.000000D+00 E= 7.768234D-01
MO Center= 2.0D-01, -1.5D-01, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.503419 2 C px 69 -3.242720 3 C px
44 -2.159456 2 C px 73 2.168027 3 C px
70 -2.115276 3 C py 141 -2.097500 9 H s
139 2.020254 9 H s 131 1.975669 8 H s
121 1.689905 7 H s 74 1.595239 3 C py
Vector 61 Occ=0.000000D+00 E= 8.357250D-01
MO Center= -7.2D-01, 5.0D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.578357 1 C s 68 4.214063 3 C s
41 3.402435 2 C py 10 -2.544587 1 C s
72 -2.491186 3 C s 43 -2.240003 2 C s
45 -1.973369 2 C py 12 -1.475210 1 C py
121 1.462685 7 H s 119 -1.452990 7 H s
Vector 62 Occ=0.000000D+00 E= 8.822187D-01
MO Center= -6.4D-01, 2.2D-01, 2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.050367 1 C s 72 2.891129 3 C s
14 -2.654719 1 C s 39 -2.447445 2 C s
41 -2.106183 2 C py 68 -1.951297 3 C s
69 1.399888 3 C px 6 -1.332579 1 C s
45 1.228901 2 C py 73 -1.112021 3 C px
Vector 63 Occ=0.000000D+00 E= 9.128389D-01
MO Center= 1.1D+00, -1.1D+00, 2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.041229 3 C px 73 -1.980951 3 C px
70 1.939464 3 C py 139 -1.730543 9 H s
141 1.699486 9 H s 40 -1.619479 2 C px
129 1.490774 8 H s 131 -1.493739 8 H s
44 1.451904 2 C px 10 -1.348910 1 C s
Vector 64 Occ=0.000000D+00 E= 9.310256D-01
MO Center= -2.4D-01, 1.7D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.997283 2 C s 10 -6.026458 1 C s
41 -5.086850 2 C py 14 4.879775 1 C s
68 -4.483539 3 C s 40 -3.576193 2 C px
69 3.264635 3 C px 11 -2.943246 1 C px
43 -2.867107 2 C s 35 -2.573515 2 C s
Vector 65 Occ=0.000000D+00 E= 9.344640D-01
MO Center= -2.9D-01, 2.3D-01, -5.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.628143 1 C s 39 -4.900866 2 C s
72 2.300780 3 C s 40 1.955622 2 C px
11 1.400097 1 C px 6 -1.334801 1 C s
35 1.249950 2 C s 14 -1.189473 1 C s
27 -1.044969 1 C dyy 45 1.038764 2 C py
Vector 66 Occ=0.000000D+00 E= 9.874124D-01
MO Center= 4.8D-01, -1.5D-01, 3.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.454446 1 C s 43 -2.777992 2 C s
39 2.502881 2 C s 10 -2.245878 1 C s
40 -2.049140 2 C px 44 1.263570 2 C px
11 -1.156641 1 C px 28 -1.085229 1 C dyz
68 1.055129 3 C s 147 1.033536 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.013680D+00
MO Center= 5.8D-01, -4.9D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.969845 2 C s 68 -1.895823 3 C s
41 -1.864431 2 C py 42 1.187414 2 C pz
71 -1.168899 3 C pz 137 1.166943 8 H pz
12 1.150448 1 C py 40 1.000542 2 C px
89 -0.960757 4 H s 72 0.812734 3 C s
Vector 68 Occ=0.000000D+00 E= 1.028000D+00
MO Center= 1.3D-01, 2.3D-02, -4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.371875 3 C s 10 4.717102 1 C s
43 -4.695860 2 C s 40 4.371887 2 C px
68 -2.781933 3 C s 41 -2.556991 2 C py
45 2.226454 2 C py 12 1.701490 1 C py
89 -1.637326 4 H s 129 1.273569 8 H s
Vector 69 Occ=0.000000D+00 E= 1.084597D+00
MO Center= -3.8D-01, 4.2D-02, 1.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.545749 2 C s 68 -6.847695 3 C s
14 -5.563633 1 C s 72 -4.870940 3 C s
45 -2.521339 2 C py 70 -2.531111 3 C py
35 2.294110 2 C s 40 1.796392 2 C px
69 1.698463 3 C px 53 1.649055 2 C dxx
Vector 70 Occ=0.000000D+00 E= 1.120303D+00
MO Center= -4.0D-02, 3.2D-03, 4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.588728 2 C s 10 -2.873801 1 C s
86 -1.831750 3 C dyz 13 -1.804313 1 C pz
41 -1.606329 2 C py 42 1.561000 2 C pz
14 -1.285994 1 C s 64 -1.240674 3 C s
35 -1.196985 2 C s 84 1.131734 3 C dxz
Vector 71 Occ=0.000000D+00 E= 1.144215D+00
MO Center= -2.8D-01, 1.4D-01, 5.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.638213 3 C s 43 -3.600865 2 C s
13 3.026658 1 C pz 10 2.825321 1 C s
45 2.825617 2 C py 40 2.552411 2 C px
64 -2.245791 3 C s 41 -2.009128 2 C py
82 -1.797942 3 C dxx 87 -1.413204 3 C dzz
Vector 72 Occ=0.000000D+00 E= 1.166849D+00
MO Center= -2.1D-01, 5.2D-02, -1.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.461013 3 C s 10 3.014906 1 C s
40 2.696243 2 C px 64 -2.641619 3 C s
13 -2.225462 1 C pz 72 2.016170 3 C s
43 -1.945721 2 C s 109 -1.918434 6 H s
39 -1.795332 2 C s 87 -1.761506 3 C dzz
Vector 73 Occ=0.000000D+00 E= 1.173527D+00
MO Center= -7.1D-01, 4.6D-02, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.821211 1 C s 43 -5.121244 2 C s
12 -3.688858 1 C py 41 3.449561 2 C py
68 3.263046 3 C s 10 2.706056 1 C s
44 2.257468 2 C px 39 -1.974952 2 C s
70 1.899267 3 C py 69 -1.754940 3 C px
Vector 74 Occ=0.000000D+00 E= 1.211448D+00
MO Center= -7.0D-01, 1.1D-01, -1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.401707 3 C s 10 7.200804 1 C s
72 4.852693 3 C s 11 4.382861 1 C px
43 -4.133361 2 C s 64 3.657626 3 C s
35 -2.889897 2 C s 56 -2.620718 2 C dyy
82 2.476771 3 C dxx 85 2.486184 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.238352D+00
MO Center= -1.8D-02, 5.8D-02, 1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.399771 3 C s 43 4.330107 2 C s
10 3.900482 1 C s 14 -2.702320 1 C s
35 2.525685 2 C s 70 -2.308445 3 C py
53 1.830082 2 C dxx 69 1.835673 3 C px
41 -1.804762 2 C py 6 -1.775321 1 C s
Vector 76 Occ=0.000000D+00 E= 1.288996D+00
MO Center= 2.6D-01, 7.7D-03, 3.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.688133 3 C s 10 1.518126 1 C s
83 -1.404238 3 C dxy 72 -1.370468 3 C s
11 1.355778 1 C px 53 -1.339524 2 C dxx
26 -1.325542 1 C dxz 130 -1.266556 8 H s
84 -1.182928 3 C dxz 35 -1.133764 2 C s
Vector 77 Occ=0.000000D+00 E= 1.306552D+00
MO Center= -9.1D-03, -1.3D-01, -3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.287582 3 C s 10 10.916517 1 C s
72 9.335360 3 C s 43 -7.710841 2 C s
40 6.494830 2 C px 70 -5.019920 3 C py
39 4.776013 2 C s 41 -3.774306 2 C py
11 3.025330 1 C px 29 -2.433176 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.334337D+00
MO Center= -2.0D-01, 3.1D-01, 5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.474389 1 C s 39 -6.004518 2 C s
43 3.588480 2 C s 40 3.554567 2 C px
72 -2.783289 3 C s 14 -2.532644 1 C s
27 -2.213969 1 C dyy 6 -1.750251 1 C s
35 1.573639 2 C s 69 -1.467655 3 C px
Vector 79 Occ=0.000000D+00 E= 1.353213D+00
MO Center= -2.9D-01, 2.8D-01, 3.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.457503 3 C s 10 -4.450111 1 C s
39 3.779169 2 C s 64 -2.374903 3 C s
40 -2.335171 2 C px 82 -2.115127 3 C dxx
57 -1.976999 2 C dyz 90 1.709263 4 H s
85 -1.619415 3 C dyy 11 -1.509358 1 C px
Vector 80 Occ=0.000000D+00 E= 1.381982D+00
MO Center= -2.2D-01, 1.5D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.799998 2 C s 39 -11.630938 2 C s
72 -11.337437 3 C s 68 9.330801 3 C s
41 2.991365 2 C py 45 -2.661561 2 C py
64 -2.521599 3 C s 70 2.529649 3 C py
35 2.406840 2 C s 74 -2.044980 3 C py
Vector 81 Occ=0.000000D+00 E= 1.392005D+00
MO Center= -6.7D-01, 2.9D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.550879 2 C s 43 -3.887416 2 C s
6 -3.569702 1 C s 24 -3.499677 1 C dxx
40 -2.773618 2 C px 27 -2.749083 1 C dyy
68 -2.715155 3 C s 35 -2.493795 2 C s
56 -2.268382 2 C dyy 58 -2.220215 2 C dzz
Vector 82 Occ=0.000000D+00 E= 1.427701D+00
MO Center= 1.5D-01, 1.9D-01, -5.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.848106 2 C s 43 -7.320004 2 C s
72 5.339042 3 C s 12 2.541967 1 C py
89 -2.543858 4 H s 129 2.203980 8 H s
83 -1.862657 3 C dxy 69 1.812290 3 C px
140 -1.698033 9 H s 58 -1.671690 2 C dzz
Vector 83 Occ=0.000000D+00 E= 1.443009D+00
MO Center= -7.5D-01, 3.3D-01, 5.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.126074 1 C dyz 39 3.824366 2 C s
10 -3.709934 1 C s 109 -3.150494 6 H s
99 2.793119 5 H s 68 -2.762718 3 C s
13 -2.372301 1 C pz 57 -2.163048 2 C dyz
72 2.095065 3 C s 6 2.072739 1 C s
Vector 84 Occ=0.000000D+00 E= 1.455135D+00
MO Center= 3.6D-01, 2.3D-03, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.763468 2 C s 41 -4.089604 2 C py
44 -4.032165 2 C px 10 -3.962406 1 C s
43 -3.463609 2 C s 72 3.217525 3 C s
69 3.127691 3 C px 74 3.029581 3 C py
29 2.792690 1 C dzz 68 -2.787185 3 C s
Vector 85 Occ=0.000000D+00 E= 1.484933D+00
MO Center= 4.2D-01, -2.6D-01, 4.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.004479 3 C s 10 9.424143 1 C s
39 -9.069097 2 C s 72 -5.946287 3 C s
85 -4.552035 3 C dyy 64 -4.298903 3 C s
6 -4.061651 1 C s 35 3.927503 2 C s
29 -3.682153 1 C dzz 43 3.428484 2 C s
Vector 86 Occ=0.000000D+00 E= 1.509926D+00
MO Center= 4.1D-01, -8.5D-01, 1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.604726 1 C s 68 7.608043 3 C s
44 5.825880 2 C px 43 -5.405632 2 C s
39 -4.211768 2 C s 130 -3.843669 8 H s
10 3.605642 1 C s 73 -2.816679 3 C px
121 -2.701349 7 H s 129 -2.637473 8 H s
Vector 87 Occ=0.000000D+00 E= 1.522275D+00
MO Center= -1.4D-01, 2.1D-02, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.629939 1 C dxz 39 3.240957 2 C s
109 -2.968977 6 H s 55 2.573394 2 C dxz
117 -1.760284 6 H pz 14 1.709443 1 C s
110 -1.674742 6 H s 13 -1.604696 1 C pz
85 -1.345292 3 C dyy 84 -1.273216 3 C dxz
Vector 88 Occ=0.000000D+00 E= 1.531102D+00
MO Center= 1.1D-01, 1.3D-01, 8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.505241 2 C s 14 10.715298 1 C s
39 8.779692 2 C s 10 6.743894 1 C s
44 5.011644 2 C px 72 4.375212 3 C s
73 -4.039542 3 C px 45 3.320030 2 C py
120 -3.013431 7 H s 70 -2.487474 3 C py
Vector 89 Occ=0.000000D+00 E= 1.549196D+00
MO Center= -5.0D-01, -9.3D-02, -4.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.662039 1 C s 14 5.318115 1 C s
39 -4.799175 2 C s 100 -2.838021 5 H s
110 -2.698038 6 H s 73 2.636568 3 C px
120 2.378798 7 H s 45 -2.340932 2 C py
83 -2.119535 3 C dxy 129 2.094345 8 H s
Vector 90 Occ=0.000000D+00 E= 1.607344D+00
MO Center= -3.6D-01, 4.0D-02, -5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.961642 2 C s 6 5.846430 1 C s
14 5.576901 1 C s 10 -5.489773 1 C s
68 -5.004489 3 C s 43 -4.663914 2 C s
27 3.967633 1 C dyy 89 -3.836745 4 H s
29 3.484516 1 C dzz 139 3.133703 9 H s
Vector 91 Occ=0.000000D+00 E= 1.689383D+00
MO Center= -3.8D-01, 2.9D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.431246 1 C s 68 5.093654 3 C s
54 4.651197 2 C dxy 72 -4.380248 3 C s
6 4.255322 1 C s 10 -4.113952 1 C s
25 3.599179 1 C dxy 27 3.364465 1 C dyy
24 2.619822 1 C dxx 99 -2.601847 5 H s
Vector 92 Occ=0.000000D+00 E= 1.886164D+00
MO Center= 1.9D-01, -1.2D-01, -4.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.549773 7 H s 56 -7.693452 2 C dyy
82 7.007676 3 C dxx 139 -6.731273 9 H s
54 -6.359078 2 C dxy 39 4.861730 2 C s
10 -4.807810 1 C s 35 -4.605467 2 C s
68 -3.859883 3 C s 64 3.293654 3 C s
Vector 93 Occ=0.000000D+00 E= 1.969732D+00
MO Center= 4.8D-01, -3.4D-02, 4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.588935 2 C dxx 129 6.464651 8 H s
64 -6.275992 3 C s 85 -5.936466 3 C dyy
43 5.822185 2 C s 6 -5.355114 1 C s
82 -5.003931 3 C dxx 10 4.951072 1 C s
14 -4.884303 1 C s 35 4.524686 2 C s
Vector 94 Occ=0.000000D+00 E= 2.612759D+00
MO Center= -1.1D+00, -2.5D-02, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.966702 5 H s 39 2.417597 2 C s
109 -2.231957 6 H s 68 -2.004007 3 C s
13 -1.673106 1 C pz 10 -1.392537 1 C s
119 1.340300 7 H s 82 1.327982 3 C dxx
139 -1.319327 9 H s 56 -1.195364 2 C dyy
Vector 95 Occ=0.000000D+00 E= 2.656541D+00
MO Center= -1.0D+00, 6.8D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.790140 2 C s 72 -4.795714 3 C s
89 -3.781379 4 H s 14 -2.508097 1 C s
39 -2.206085 2 C s 12 1.923601 1 C py
109 1.558287 6 H s 45 -1.389226 2 C py
91 1.294638 4 H s 88 1.280889 4 H s
Vector 96 Occ=0.000000D+00 E= 2.729748D+00
MO Center= 3.0D-01, -2.6D-01, 6.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.774852 7 H s 129 -3.717236 8 H s
10 -3.103354 1 C s 14 3.012323 1 C s
39 2.372035 2 C s 72 -1.927119 3 C s
35 -1.899856 2 C s 64 1.898003 3 C s
56 -1.713587 2 C dyy 82 1.440146 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768295D+00
MO Center= 5.0D-01, -2.2D-03, 6.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 -1.191930 2 C pz 14 1.177054 1 C s
43 -1.035056 2 C s 67 -1.038159 3 C pz
89 1.002404 4 H s 34 0.943837 2 C pz
26 0.841786 1 C dxz 63 0.827933 3 C pz
68 0.788051 3 C s 12 -0.540886 1 C py
Vector 98 Occ=0.000000D+00 E= 2.832349D+00
MO Center= 1.3D+00, -3.1D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.261447 3 C s 139 4.934373 9 H s
43 -4.497988 2 C s 64 -2.397667 3 C s
45 2.382166 2 C py 119 2.219690 7 H s
85 -2.078405 3 C dyy 129 2.035647 8 H s
41 -1.956111 2 C py 68 -1.824124 3 C s
Vector 99 Occ=0.000000D+00 E= 2.887550D+00
MO Center= 5.6D-01, -3.1D-01, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.444110 5 H s 38 -1.224430 2 C pz
67 1.212060 3 C pz 63 -0.872304 3 C pz
34 0.842702 2 C pz 43 -0.781273 2 C s
13 -0.718108 1 C pz 72 0.713102 3 C s
86 0.704452 3 C dyz 129 0.589001 8 H s
Vector 100 Occ=0.000000D+00 E= 2.969284D+00
MO Center= 3.4D-01, -1.9D-01, 5.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.107086 1 C s 39 4.017488 2 C s
43 -3.642720 2 C s 129 3.514867 8 H s
69 3.256329 3 C px 41 -3.009554 2 C py
40 -2.563625 2 C px 10 -1.978506 1 C s
119 1.945924 7 H s 89 1.862720 4 H s
Vector 101 Occ=0.000000D+00 E= 3.037920D+00
MO Center= -7.0D-01, 9.5D-02, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -4.683328 1 C s 109 -4.538936 6 H s
6 4.447975 1 C s 99 -4.052549 5 H s
89 -3.829605 4 H s 64 3.087484 3 C s
119 3.073855 7 H s 35 -2.915184 2 C s
139 -2.725775 9 H s 68 -2.619882 3 C s
Vector 102 Occ=0.000000D+00 E= 3.096214D+00
MO Center= 7.7D-03, -9.5D-02, 1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.578151 5 H s 13 -1.111492 1 C pz
119 -1.084370 7 H s 129 1.082547 8 H s
6 -1.036240 1 C s 64 -1.010156 3 C s
51 -0.953387 2 C dyz 82 -0.945915 3 C dxx
35 0.938238 2 C s 139 0.908015 9 H s
Vector 103 Occ=0.000000D+00 E= 3.143558D+00
MO Center= -2.0D-01, -1.3D-02, -6.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.440173 1 C s 43 2.223186 2 C s
119 -2.201973 7 H s 72 -2.161675 3 C s
39 -2.024217 2 C s 35 1.712842 2 C s
85 -1.707817 3 C dyy 109 1.661741 6 H s
40 1.595586 2 C px 54 1.216619 2 C dxy
Vector 104 Occ=0.000000D+00 E= 3.165379D+00
MO Center= 4.9D-01, -2.1D-01, 5.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.468803 1 C s 119 -2.050499 7 H s
35 2.015838 2 C s 53 2.022366 2 C dxx
85 -1.660316 3 C dyy 40 1.460989 2 C px
70 -1.373838 3 C py 64 -1.315617 3 C s
39 -1.262447 2 C s 139 1.235697 9 H s
Vector 105 Occ=0.000000D+00 E= 3.173370D+00
MO Center= 1.3D-01, -1.7D-01, -1.8D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.387045 6 H s 13 1.311389 1 C pz
10 -1.216380 1 C s 26 -1.154211 1 C dxz
53 -0.866910 2 C dxx 9 0.836878 1 C pz
70 0.788091 3 C py 80 -0.783813 3 C dyz
68 0.732369 3 C s 78 -0.714146 3 C dxz
Vector 106 Occ=0.000000D+00 E= 3.192657D+00
MO Center= 3.5D-01, -2.7D-02, 3.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.235320 3 C s 64 -2.548129 3 C s
119 -2.366904 7 H s 139 1.997482 9 H s
10 1.823873 1 C s 82 -1.812266 3 C dxx
69 -1.516251 3 C px 89 -1.428041 4 H s
87 -1.339382 3 C dzz 40 1.319710 2 C px
Vector 107 Occ=0.000000D+00 E= 3.217681D+00
MO Center= -6.6D-01, 9.2D-02, -5.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.842215 3 C s 99 1.700095 5 H s
26 1.393392 1 C dxz 28 1.142867 1 C dyz
20 -0.960940 1 C dxz 57 -0.920384 2 C dyz
25 -0.765277 1 C dxy 83 -0.668839 3 C dxy
41 0.629825 2 C py 70 0.622771 3 C py
Vector 108 Occ=0.000000D+00 E= 3.311553D+00
MO Center= 4.0D-02, 1.3D-01, -2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.869168 2 C px 10 1.661373 1 C s
43 -1.669254 2 C s 119 -1.534002 7 H s
69 -1.331302 3 C px 68 1.291733 3 C s
83 -1.183411 3 C dxy 11 0.898251 1 C px
72 0.886027 3 C s 27 -0.874597 1 C dyy
Vector 109 Occ=0.000000D+00 E= 3.376157D+00
MO Center= 4.3D-01, 2.2D-01, 2.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.672132 1 C s 39 -2.879571 2 C s
40 2.563962 2 C px 85 -2.017412 3 C dyy
129 1.766171 8 H s 53 1.634100 2 C dxx
120 -1.552750 7 H s 35 1.529273 2 C s
64 -1.502796 3 C s 83 -1.487295 3 C dxy
Vector 110 Occ=0.000000D+00 E= 3.407757D+00
MO Center= -6.1D-02, -1.0D-01, -7.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.791888 1 C s 72 3.908143 3 C s
40 3.341997 2 C px 43 -3.268136 2 C s
11 2.081377 1 C px 68 -2.074657 3 C s
39 -1.408425 2 C s 70 -1.300772 3 C py
14 1.273181 1 C s 6 -1.243355 1 C s
Vector 111 Occ=0.000000D+00 E= 3.425329D+00
MO Center= 2.0D-01, -8.1D-02, 1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.748236 3 C s 10 4.695816 1 C s
72 4.250534 3 C s 43 -2.912751 2 C s
40 2.350830 2 C px 11 2.199679 1 C px
44 -1.827557 2 C px 6 -1.776071 1 C s
41 -1.719880 2 C py 29 -1.455549 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.505795D+00
MO Center= -5.8D-01, 1.9D-01, -4.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.930086 3 C s 139 -2.763904 9 H s
39 -2.572816 2 C s 41 2.249026 2 C py
25 -1.855130 1 C dxy 99 1.833037 5 H s
64 1.749238 3 C s 129 -1.492014 8 H s
82 1.483967 3 C dxx 145 1.283680 9 H px
Vector 113 Occ=0.000000D+00 E= 3.533130D+00
MO Center= -2.0D-01, 7.6D-02, -1.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.953079 3 C s 99 -1.829487 5 H s
13 1.811867 1 C pz 43 -1.746238 2 C s
89 -1.667367 4 H s 9 1.447481 1 C pz
129 1.363686 8 H s 27 1.304183 1 C dyy
41 -1.225407 2 C py 28 -1.206056 1 C dyz
Vector 114 Occ=0.000000D+00 E= 3.575201D+00
MO Center= -5.5D-01, 1.8D-01, -8.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.492715 1 C pz 99 -2.371837 5 H s
109 2.203771 6 H s 68 2.068076 3 C s
39 -1.897326 2 C s 26 -1.741092 1 C dxz
13 1.315534 1 C pz 28 -1.179720 1 C dyz
41 1.121866 2 C py 117 1.078875 6 H pz
Vector 115 Occ=0.000000D+00 E= 3.595384D+00
MO Center= 6.3D-02, -1.2D-01, -1.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.691612 2 C s 109 2.374698 6 H s
43 -2.311303 2 C s 119 -2.063441 7 H s
66 -1.960469 3 C py 129 -1.802261 8 H s
35 1.706776 2 C s 8 1.561091 1 C py
83 1.485182 3 C dxy 53 1.442945 2 C dxx
Vector 116 Occ=0.000000D+00 E= 3.621854D+00
MO Center= -3.9D-01, 1.5D-01, -8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.836891 4 H s 8 -2.224200 1 C py
12 -2.209636 1 C py 28 -2.211542 1 C dyz
14 2.167766 1 C s 129 -1.964984 8 H s
54 -1.686117 2 C dxy 99 -1.640751 5 H s
44 1.576863 2 C px 82 1.562656 3 C dxx
Vector 117 Occ=0.000000D+00 E= 3.664114D+00
MO Center= -1.2D-01, 6.1D-02, -6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 3.965420 8 H s 53 3.586543 2 C dxx
64 -3.591645 3 C s 14 3.479766 1 C s
85 -3.371487 3 C dyy 119 -3.231678 7 H s
43 -3.034451 2 C s 39 2.754584 2 C s
83 -2.600433 3 C dxy 35 2.403362 2 C s
Vector 118 Occ=0.000000D+00 E= 3.669482D+00
MO Center= 2.1D-01, -7.2D-02, 5.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.941552 3 C s 129 -2.663074 8 H s
139 -2.416733 9 H s 82 2.202754 3 C dxx
85 2.112596 3 C dyy 43 1.762766 2 C s
53 -1.733853 2 C dxx 39 -1.675489 2 C s
99 -1.453077 5 H s 35 -1.281750 2 C s
Vector 119 Occ=0.000000D+00 E= 3.722555D+00
MO Center= -6.2D-02, 1.3D-01, -1.5D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.400311 7 H s 54 -2.976369 2 C dxy
37 -2.427897 2 C py 72 2.310777 3 C s
43 -2.162708 2 C s 89 -2.073171 4 H s
25 -1.831629 1 C dxy 139 1.601240 9 H s
64 -1.417449 3 C s 56 -1.383226 2 C dyy
Vector 120 Occ=0.000000D+00 E= 3.777985D+00
MO Center= 1.2D-01, -9.8D-02, -4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.863995 2 C dxy 68 2.790617 3 C s
83 -2.676999 3 C dxy 139 2.507835 9 H s
39 -2.379590 2 C s 41 2.300283 2 C py
70 2.304120 3 C py 37 2.004741 2 C py
65 -1.876971 3 C px 119 -1.832255 7 H s
Vector 121 Occ=0.000000D+00 E= 3.810644D+00
MO Center= -1.1D+00, 2.7D-01, -3.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.394169 2 C s 56 1.779969 2 C dyy
14 -1.766258 1 C s 129 -1.457520 8 H s
72 -1.414215 3 C s 119 -1.412892 7 H s
83 1.263051 3 C dxy 35 1.099812 2 C s
6 0.898801 1 C s 29 0.891708 1 C dzz
Vector 122 Occ=0.000000D+00 E= 3.835893D+00
MO Center= 2.4D-01, -4.3D-02, 5.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.610214 9 H s 82 3.388031 3 C dxx
56 -3.017032 2 C dyy 119 2.898506 7 H s
6 -1.936979 1 C s 65 1.773999 3 C px
29 -1.556571 1 C dzz 54 -1.557358 2 C dxy
109 1.514028 6 H s 64 1.483672 3 C s
Vector 123 Occ=0.000000D+00 E= 3.937483D+00
MO Center= 9.6D-01, -3.1D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.713567 2 C dxz 134 0.677320 8 H pz
124 0.651915 7 H pz 72 -0.607340 3 C s
144 0.608829 9 H pz 43 0.600465 2 C s
137 -0.585871 8 H pz 127 -0.577009 7 H pz
86 -0.507682 3 C dyz 49 -0.489888 2 C dxz
Vector 124 Occ=0.000000D+00 E= 3.941799D+00
MO Center= 4.7D-01, -4.1D-01, 1.3D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.286826 2 C s 14 1.269917 1 C s
10 1.015445 1 C s 68 -0.935687 3 C s
65 -0.824093 3 C px 139 0.771190 9 H s
53 0.725649 2 C dxx 39 0.686615 2 C s
143 0.687359 9 H py 54 0.670950 2 C dxy
Vector 125 Occ=0.000000D+00 E= 3.957165D+00
MO Center= -9.7D-01, -3.5D-02, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.092340 3 C s 72 0.836644 3 C s
26 0.788148 1 C dxz 112 -0.716091 6 H px
9 -0.698106 1 C pz 43 -0.693374 2 C s
99 0.643121 5 H s 102 0.640909 5 H px
10 -0.609400 1 C s 115 0.560381 6 H px
Vector 126 Occ=0.000000D+00 E= 3.994009D+00
MO Center= 1.1D+00, -1.0D+00, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.877713 3 C dxz 84 -0.874824 3 C dxz
134 0.751149 8 H pz 144 -0.735037 9 H pz
137 -0.664807 8 H pz 147 0.660668 9 H pz
86 -0.628042 3 C dyz 80 0.615035 3 C dyz
43 -0.387295 2 C s 72 0.387282 3 C s
Vector 127 Occ=0.000000D+00 E= 4.014925D+00
MO Center= 7.6D-01, 2.8D-01, 6.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.060823 2 C s 72 -0.918867 3 C s
124 0.861240 7 H pz 127 -0.796985 7 H pz
57 0.791860 2 C dyz 51 -0.713613 2 C dyz
144 -0.525226 9 H pz 147 0.492957 9 H pz
42 0.480157 2 C pz 134 -0.468127 8 H pz
Vector 128 Occ=0.000000D+00 E= 4.044802D+00
MO Center= -7.0D-01, 2.8D-01, -8.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.961777 1 C s 39 -3.005715 2 C s
68 2.139822 3 C s 72 -1.793850 3 C s
36 -1.394116 2 C px 119 1.382557 7 H s
11 -1.359694 1 C px 7 -1.339548 1 C px
139 -1.335886 9 H s 100 -1.207569 5 H s
Vector 129 Occ=0.000000D+00 E= 4.077773D+00
MO Center= -8.6D-01, 3.5D-01, 3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.786260 3 C s 43 -3.416426 2 C s
45 1.717611 2 C py 39 1.504240 2 C s
54 -1.387798 2 C dxy 6 -1.163271 1 C s
82 1.060963 3 C dxx 139 -0.972257 9 H s
83 -0.939368 3 C dxy 53 0.925577 2 C dxx
Vector 130 Occ=0.000000D+00 E= 4.113096D+00
MO Center= -7.0D-01, 5.3D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.316801 2 C px 10 1.262158 1 C s
39 -1.103681 2 C s 119 -1.060250 7 H s
35 0.970110 2 C s 56 0.965493 2 C dyy
14 -0.859717 1 C s 28 -0.849661 1 C dyz
72 0.830474 3 C s 64 -0.818362 3 C s
Vector 131 Occ=0.000000D+00 E= 4.116751D+00
MO Center= -5.4D-01, 1.6D-01, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.084853 2 C s 10 -1.802056 1 C s
40 -1.531774 2 C px 68 -1.135327 3 C s
27 1.076793 1 C dyy 35 -1.028399 2 C s
56 -1.028868 2 C dyy 119 0.910208 7 H s
13 -0.799187 1 C pz 69 0.795489 3 C px
Vector 132 Occ=0.000000D+00 E= 4.161307D+00
MO Center= -5.4D-01, 1.4D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 1.646877 8 H s 85 -1.620108 3 C dyy
53 1.502852 2 C dxx 119 1.423905 7 H s
56 -1.378129 2 C dyy 54 -1.359726 2 C dxy
12 1.261322 1 C py 83 -1.147787 3 C dxy
40 -0.960404 2 C px 7 -0.799858 1 C px
Vector 133 Occ=0.000000D+00 E= 4.220606D+00
MO Center= -5.1D-02, 5.5D-01, -3.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.441428 3 C s 10 -3.458287 1 C s
41 2.359781 2 C py 40 -2.295039 2 C px
72 -1.698744 3 C s 11 -1.573704 1 C px
70 1.516013 3 C py 39 -1.258468 2 C s
85 -1.035219 3 C dyy 43 0.999468 2 C s
Vector 134 Occ=0.000000D+00 E= 4.264599D+00
MO Center= -2.5D-01, -3.0D-01, -9.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.557352 2 C s 68 -5.014393 3 C s
72 2.350154 3 C s 35 -2.216943 2 C s
43 -2.225473 2 C s 119 2.144212 7 H s
10 -2.040540 1 C s 64 2.048429 3 C s
41 -1.926355 2 C py 56 -1.820904 2 C dyy
Vector 135 Occ=0.000000D+00 E= 4.436860D+00
MO Center= -9.6D-03, -1.2D-02, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.191698 2 C s 139 2.923395 9 H s
68 -2.463183 3 C s 14 2.312396 1 C s
43 -2.313022 2 C s 82 -2.195714 3 C dxx
119 -1.950779 7 H s 129 1.690485 8 H s
54 1.519622 2 C dxy 145 -1.298545 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641159D+00
MO Center= 7.1D-01, -3.6D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.335613 1 C s 43 -3.693043 2 C s
68 2.407879 3 C s 129 -2.377964 8 H s
44 1.909993 2 C px 85 1.875703 3 C dyy
53 -1.863985 2 C dxx 35 -1.718193 2 C s
139 -1.675267 9 H s 6 1.489424 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903626D+00
MO Center= 6.4D-02, 3.1D-01, -3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.052606 2 C dxx 6 -1.834097 1 C s
139 1.777826 9 H s 7 -1.650552 1 C px
24 -1.532893 1 C dxx 10 1.499212 1 C s
14 -1.443204 1 C s 36 -1.416238 2 C px
64 -1.355171 3 C s 82 -1.336660 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.059703D+00
MO Center= -8.4D-01, -1.9D-01, 2.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.198473 2 C px 9 1.125659 1 C pz
14 0.991235 1 C s 22 -0.960715 1 C dyz
99 -0.876264 5 H s 73 -0.845219 3 C px
20 -0.815419 1 C dxz 130 -0.714547 8 H s
109 0.705832 6 H s 74 -0.673425 3 C py
Vector 139 Occ=0.000000D+00 E= 5.085209D+00
MO Center= -4.9D-01, -1.1D-01, -2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.936749 2 C s 72 -2.292222 3 C s
119 1.540401 7 H s 73 1.451598 3 C px
45 -1.138737 2 C py 14 -1.110965 1 C s
44 -0.984876 2 C px 56 -0.979009 2 C dyy
9 0.955232 1 C pz 66 -0.943838 3 C py
Vector 140 Occ=0.000000D+00 E= 5.133372D+00
MO Center= -5.8D-01, 2.1D-01, 6.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.356526 2 C dxy 8 1.349467 1 C py
44 1.316965 2 C px 66 1.234486 3 C py
119 -1.145069 7 H s 72 -1.009365 3 C s
74 -0.934714 3 C py 14 0.857986 1 C s
82 -0.828552 3 C dxx 89 -0.818377 4 H s
Vector 141 Occ=0.000000D+00 E= 5.191610D+00
MO Center= 9.0D-01, -8.1D-03, 9.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.399052 2 C py 66 2.124819 3 C py
43 -2.070024 2 C s 83 -1.947209 3 C dxy
65 -1.826037 3 C px 54 1.504267 2 C dxy
35 -1.474320 2 C s 39 1.375996 2 C s
72 1.303422 3 C s 48 1.254930 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.650717D+00
MO Center= 6.9D-01, -2.1D-01, 8.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.324895 3 C s 39 4.627233 2 C s
35 4.483997 2 C s 43 -4.276393 2 C s
68 3.408715 3 C s 14 2.809733 1 C s
76 -2.280907 3 C dxx 79 -2.255979 3 C dyy
81 -2.260859 3 C dzz 47 -2.230960 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.813252D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.082265 1 C s 6 6.581391 1 C s
21 -3.151488 1 C dyy 23 -3.161130 1 C dzz
18 -3.120943 1 C dxx 43 -2.536034 2 C s
27 -2.521579 1 C dyy 29 -2.426821 1 C dzz
24 -2.405545 1 C dxx 2 -1.788427 1 C s
Vector 144 Occ=0.000000D+00 E= 8.953123D+00
MO Center= 6.1D-01, -1.6D-01, 7.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.837914 2 C s 68 -5.902815 3 C s
35 4.365954 2 C s 64 -4.285137 3 C s
72 3.283905 3 C s 43 -3.188888 2 C s
10 -2.590921 1 C s 50 -2.302121 2 C dyy
52 -2.290738 2 C dzz 47 -2.256718 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.462852D+01
MO Center= 6.7D-01, -2.4D-01, 8.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.078424 2 C s 43 -5.079773 2 C s
64 4.924662 3 C s 68 4.549442 3 C s
35 3.562105 2 C s 14 3.360274 1 C s
60 -3.257238 3 C s 31 -2.915548 2 C s
53 -2.035988 2 C dxx 56 -2.011091 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532005D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.632493 1 C s 6 5.813282 1 C s
2 -4.461348 1 C s 27 -2.819176 1 C dyy
23 -2.737386 1 C dzz 21 -2.719605 1 C dyy
18 -2.685784 1 C dxx 24 -2.663272 1 C dxx
29 -2.606054 1 C dzz 1 2.505650 1 C s
Vector 147 Occ=0.000000D+00 E= 3.563627D+01
MO Center= 6.5D-01, -1.4D-01, 7.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.277175 2 C s 68 -6.969462 3 C s
43 -4.760208 2 C s 72 4.425263 3 C s
35 4.171895 2 C s 64 -3.792032 3 C s
31 -3.397749 2 C s 60 3.071263 3 C s
53 -2.430248 2 C dxx 58 -2.329620 2 C dzz
center of mass
--------------
x = 0.05175474 y = -0.00280622 z = 0.00380295
moments of inertia (a.u.)
------------------
69.449539156673 59.630881473160 -19.191422674618
59.630881473160 165.263893712800 9.751781153991
-19.191422674618 9.751781153991 218.249595835884
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.142755 -0.071378 -0.071378 0.000000
1 0 1 0 0.068646 0.034323 0.034323 0.000000
1 0 0 1 -0.020691 -0.010345 -0.010345 0.000000
2 2 0 0 -14.634037 -58.052443 -58.052443 101.470850
2 1 1 0 0.039876 17.809152 17.809152 -35.578429
2 1 0 1 0.186215 -5.897491 -5.897491 11.981197
2 0 2 0 -14.265638 -28.818304 -28.818304 43.370970
2 0 1 1 -0.112881 2.990502 2.990502 -6.093884
2 0 0 2 -16.332427 -11.772645 -11.772645 7.212863
Task times cpu: 17.7s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17373608 0.38197388 -0.14526617
2 C 6.0000 0.31666892 0.35201288 0.00393583
3 C 6.0000 1.05051492 -0.74413013 0.15553683
4 H 1.0000 -1.57834108 1.36097688 0.12141583
5 H 1.0000 -1.64556008 -0.34372513 0.52226183
6 H 1.0000 -1.47836008 0.15173188 -1.16589317
7 H 1.0000 0.81614592 1.31619088 -0.00688117
8 H 1.0000 0.60073192 -1.72951413 0.17483783
9 H 1.0000 2.12469692 -0.69480013 0.26901983
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8602814588
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81269
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 158.41780
24 Torsion 3 2 1 5 39.99782
25 Torsion 3 2 1 6 -80.51677
26 Torsion 4 1 2 7 -21.02416
27 Torsion 5 1 2 7 -139.44415
28 Torsion 6 1 2 7 100.04126
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17373608 0.38197388 -0.14526617
C 0.31666892 0.35201288 0.00393583
C 1.05051492 -0.74413013 0.15553683
H -1.57834108 1.36097688 0.12141583
H -1.64556008 -0.34372513 0.52226183
H -1.47836008 0.15173188 -1.16589317
H 0.81614592 1.31619088 -0.00688117
H 0.60073192 -1.72951413 0.17483783
H 2.12469692 -0.69480013 0.26901983
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 281.5
Time prior to 1st pass: 281.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9490173011 -1.89D+02 4.03D-04 8.11D-03 285.7
d= 0,ls=0.0,diis 2 -117.9505508740 -1.53D-03 5.74D-05 5.49D-05 289.8
d= 0,ls=0.0,diis 3 -117.9505670606 -1.62D-05 1.10D-05 1.32D-06 294.1
d= 0,ls=0.0,diis 4 -117.9505669223 1.38D-07 5.24D-06 2.70D-06 298.3
Total DFT energy = -117.950566922326
One electron energy = -297.141951086361
Coulomb energy = 126.840929517908
Exchange-Corr. energy = -18.509826812671
Nuclear repulsion energy = 70.860281458798
Numeric. integr. density = 23.999998381222
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017846D+01
MO Center= 3.2D-01, 3.5D-01, 4.0D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564822 2 C s 31 0.452877 2 C s
39 0.068863 2 C s 43 -0.048254 2 C s
35 0.030074 2 C s 72 0.025329 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016873D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452970 1 C s
10 0.058583 1 C s 6 0.035289 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016272D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564841 3 C s 60 0.452944 3 C s
68 0.058538 3 C s 64 0.036518 3 C s
Vector 4 Occ=2.000000D+00 E=-7.908192D-01
MO Center= 8.0D-02, 6.0D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343844 2 C s 64 0.256675 3 C s
6 0.253689 1 C s 39 0.137418 2 C s
31 -0.128630 2 C s 68 0.097792 3 C s
60 -0.096735 3 C s 2 -0.093441 1 C s
30 -0.086624 2 C s 10 0.082383 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895025D-01
MO Center= -2.6D-01, 6.1D-03, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341343 1 C s 64 -0.307672 3 C s
10 0.149930 1 C s 2 -0.126110 1 C s
68 -0.116027 3 C s 36 -0.111828 2 C px
60 0.110550 3 C s 89 0.086726 4 H s
1 -0.084142 1 C s 32 -0.080102 2 C px
Vector 6 Occ=2.000000D+00 E=-5.572617D-01
MO Center= 3.8D-01, -7.5D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301525 2 C s 64 -0.233071 3 C s
119 0.138731 7 H s 39 0.133997 2 C s
6 -0.129550 1 C s 129 -0.116456 8 H s
66 0.115485 3 C py 118 0.114327 7 H s
68 -0.109807 3 C s 31 -0.101872 2 C s
Vector 7 Occ=2.000000D+00 E=-4.705366D-01
MO Center= 4.8D-01, -1.4D-02, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205877 3 C px 139 0.173506 9 H s
37 0.161622 2 C py 61 0.151852 3 C px
138 0.125360 9 H s 119 0.122509 7 H s
8 0.121533 1 C py 33 0.119289 2 C py
89 0.116079 4 H s 69 0.097409 3 C px
Vector 8 Occ=2.000000D+00 E=-4.273896D-01
MO Center= 6.0D-03, -3.1D-01, 6.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223068 3 C py 129 -0.181103 8 H s
36 0.171765 2 C px 62 0.163933 3 C py
7 -0.151154 1 C px 128 -0.124435 8 H s
37 -0.123377 2 C py 32 0.120572 2 C px
8 -0.115329 1 C py 70 0.113320 3 C py
Vector 9 Occ=2.000000D+00 E=-4.199077D-01
MO Center= -1.1D+00, 2.3D-01, -2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.271424 1 C pz 109 -0.209934 6 H s
5 0.194070 1 C pz 13 0.164754 1 C pz
99 0.160200 5 H s 108 -0.148433 6 H s
98 0.111992 5 H s 38 0.108597 2 C pz
110 -0.088890 6 H s 89 0.078067 4 H s
Vector 10 Occ=2.000000D+00 E=-3.751757D-01
MO Center= -5.2D-01, 3.0D-01, 5.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.221914 1 C py 89 0.205344 4 H s
4 0.158628 1 C py 65 -0.159078 3 C px
12 0.149132 1 C py 88 0.147600 4 H s
99 -0.128120 5 H s 139 -0.124824 9 H s
37 -0.117924 2 C py 61 -0.116529 3 C px
Vector 11 Occ=2.000000D+00 E=-3.479330D-01
MO Center= 2.8D-01, 5.9D-03, 4.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.184196 7 H s 7 0.170498 1 C px
36 -0.162983 2 C px 129 -0.142020 8 H s
37 -0.135216 2 C py 118 -0.133921 7 H s
139 0.130445 9 H s 3 0.117722 1 C px
66 0.113940 3 C py 32 -0.112113 2 C px
Vector 12 Occ=2.000000D+00 E=-2.620826D-01
MO Center= 5.3D-01, -2.1D-01, 4.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274783 3 C pz 38 0.253620 2 C pz
71 0.234911 3 C pz 42 0.214012 2 C pz
63 0.183018 3 C pz 34 0.168010 2 C pz
109 0.101388 6 H s 110 0.090238 6 H s
9 -0.083094 1 C pz 108 0.067573 6 H s
Vector 13 Occ=0.000000D+00 E=-5.383276D-03
MO Center= 4.1D-01, -3.5D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.872965 3 C s 43 0.812968 2 C s
101 0.804407 5 H s 14 -0.695885 1 C s
75 0.698361 3 C pz 46 -0.650861 2 C pz
111 -0.615744 6 H s 45 -0.451835 2 C py
42 -0.389820 2 C pz 71 0.345345 3 C pz
Vector 14 Occ=0.000000D+00 E=-4.479067D-03
MO Center= -5.8D-01, 4.4D-01, -1.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.792338 1 C s 43 -3.657981 2 C s
72 2.517837 3 C s 44 1.705454 2 C px
121 -1.446915 7 H s 45 1.093922 2 C py
131 -1.095428 8 H s 91 -1.050637 4 H s
111 -1.044217 6 H s 101 -0.874658 5 H s
Vector 15 Occ=0.000000D+00 E= 1.526620D-02
MO Center= 5.1D-01, 4.6D-01, 5.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.279674 1 C s 121 2.560633 7 H s
72 -2.417693 3 C s 141 1.651673 9 H s
45 -1.354832 2 C py 43 -1.332720 2 C s
101 -1.338891 5 H s 111 -1.044672 6 H s
91 -0.604625 4 H s 131 -0.576153 8 H s
Vector 16 Occ=0.000000D+00 E= 1.732899D-02
MO Center= 4.5D-01, -6.9D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.529179 3 C s 131 -2.330428 8 H s
43 -1.960470 2 C s 91 1.703200 4 H s
141 -1.458924 9 H s 121 1.220035 7 H s
74 -0.538450 3 C py 15 0.533844 1 C px
16 -0.433596 1 C py 44 0.358733 2 C px
Vector 17 Occ=0.000000D+00 E= 3.725022D-02
MO Center= -1.3D+00, 3.1D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.164919 2 C s 72 -5.276938 3 C s
111 -4.057323 6 H s 91 2.420608 4 H s
101 1.892671 5 H s 17 -1.623885 1 C pz
73 1.602603 3 C px 14 -1.528100 1 C s
45 -1.486831 2 C py 46 0.834874 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.559385D-02
MO Center= 8.7D-01, -3.3D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.019439 9 H s 43 5.299365 2 C s
131 -5.027654 8 H s 121 -4.878173 7 H s
73 -3.600655 3 C px 44 3.407091 2 C px
74 -3.053124 3 C py 72 -2.738238 3 C s
45 1.871425 2 C py 91 1.293165 4 H s
Vector 19 Occ=0.000000D+00 E= 5.334931D-02
MO Center= -9.8D-01, -2.3D-01, 7.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.815556 2 C s 101 -4.063263 5 H s
91 3.884997 4 H s 72 -3.340963 3 C s
131 3.291101 8 H s 14 -1.860797 1 C s
73 1.856446 3 C px 16 -1.641639 1 C py
141 -1.522999 9 H s 44 -1.148380 2 C px
Vector 20 Occ=0.000000D+00 E= 7.975092D-02
MO Center= -8.8D-01, -5.4D-02, 4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.858675 3 C s 14 -3.767930 1 C s
43 -2.874965 2 C s 44 -2.763450 2 C px
15 -2.547247 1 C px 45 2.390446 2 C py
111 -2.187874 6 H s 74 2.022710 3 C py
131 1.770068 8 H s 16 -1.729141 1 C py
Vector 21 Occ=0.000000D+00 E= 8.762724D-02
MO Center= 3.7D-01, -2.4D-01, -1.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.404501 2 C s 72 -7.335562 3 C s
14 -3.721007 1 C s 45 -3.545962 2 C py
101 2.611751 5 H s 16 2.140000 1 C py
121 2.011075 7 H s 73 1.806931 3 C px
74 -1.558623 3 C py 111 -1.264669 6 H s
Vector 22 Occ=0.000000D+00 E= 9.024199D-02
MO Center= 1.4D-01, -1.5D-01, -3.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.795002 2 C s 72 -16.518439 3 C s
14 -14.926701 1 C s 45 -7.692604 2 C py
121 6.574085 7 H s 73 5.538118 3 C px
44 -4.727872 2 C px 15 -4.628333 1 C px
141 -3.370258 9 H s 91 -2.693918 4 H s
Vector 23 Occ=0.000000D+00 E= 1.064591D-01
MO Center= -4.1D-01, 9.3D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.398931 2 C s 14 -10.066189 1 C s
72 -7.409685 3 C s 45 -3.745080 2 C py
101 -3.396709 5 H s 73 3.204218 3 C px
15 -3.052708 1 C px 141 -2.857705 9 H s
131 2.662074 8 H s 111 2.587937 6 H s
Vector 24 Occ=0.000000D+00 E= 1.149801D-01
MO Center= 1.5D-01, 2.4D-01, 4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.793961 1 C s 43 -5.971793 2 C s
44 5.751984 2 C px 72 -5.178869 3 C s
45 -3.092383 2 C py 16 2.923620 1 C py
73 -2.376616 3 C px 15 1.738235 1 C px
101 1.433002 5 H s 68 -1.384404 3 C s
Vector 25 Occ=0.000000D+00 E= 1.233424D-01
MO Center= -8.7D-01, 4.4D-01, -4.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.954253 1 C s 91 -3.469928 4 H s
101 -2.957975 5 H s 44 2.882569 2 C px
141 -2.599906 9 H s 72 2.366440 3 C s
111 -2.259478 6 H s 39 -1.341794 2 C s
68 -1.238226 3 C s 74 -1.244309 3 C py
Vector 26 Occ=0.000000D+00 E= 1.370962D-01
MO Center= 3.9D-01, 6.2D-01, 8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.293635 1 C s 72 -6.807356 3 C s
121 6.171579 7 H s 45 -4.723830 2 C py
43 -3.052478 2 C s 101 -2.850509 5 H s
141 2.000849 9 H s 74 -1.852382 3 C py
131 -1.857358 8 H s 39 1.529715 2 C s
Vector 27 Occ=0.000000D+00 E= 1.387052D-01
MO Center= 3.5D-01, -1.5D-01, -4.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.799507 1 C s 72 -11.898285 3 C s
44 10.903550 2 C px 74 -5.928669 3 C py
15 5.649511 1 C px 17 4.007766 1 C pz
43 -3.683836 2 C s 131 -3.689405 8 H s
111 3.409257 6 H s 75 2.266385 3 C pz
Vector 28 Occ=0.000000D+00 E= 1.409670D-01
MO Center= 2.7D-01, -3.7D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.045072 1 C s 72 -12.856592 3 C s
44 5.810811 2 C px 91 -4.297942 4 H s
141 4.020579 9 H s 16 2.699759 1 C py
43 -2.689248 2 C s 111 2.678072 6 H s
131 2.597574 8 H s 17 2.401540 1 C pz
Vector 29 Occ=0.000000D+00 E= 1.453042D-01
MO Center= 5.4D-01, -7.6D-01, -9.0D-03, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.654199 1 C s 72 -18.096799 3 C s
44 14.806627 2 C px 74 -9.398349 3 C py
15 7.205384 1 C px 131 -7.215297 8 H s
45 -5.313187 2 C py 101 4.912185 5 H s
46 4.590742 2 C pz 16 2.956926 1 C py
Vector 30 Occ=0.000000D+00 E= 1.591497D-01
MO Center= 8.4D-01, -4.6D-01, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.709826 3 C s 73 -11.139662 3 C px
141 9.887196 9 H s 14 -9.443248 1 C s
45 8.982041 2 C py 131 -8.457466 8 H s
121 -7.256082 7 H s 74 -3.360249 3 C py
15 -3.262519 1 C px 111 2.818174 6 H s
Vector 31 Occ=0.000000D+00 E= 1.674410D-01
MO Center= 3.5D-02, 4.0D-02, -4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -38.754863 3 C s 43 37.166247 2 C s
44 9.069874 2 C px 74 -8.864009 3 C py
45 -6.751056 2 C py 111 -5.154213 6 H s
91 4.958715 4 H s 73 3.877137 3 C px
121 -3.582696 7 H s 14 3.553616 1 C s
Vector 32 Occ=0.000000D+00 E= 1.817436D-01
MO Center= -1.1D+00, 2.9D-01, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.589146 3 C s 43 -10.291690 2 C s
45 7.430194 2 C py 101 -5.075977 5 H s
121 -4.586806 7 H s 74 4.312914 3 C py
131 2.973273 8 H s 16 -2.518699 1 C py
91 2.521431 4 H s 44 -2.248778 2 C px
Vector 33 Occ=0.000000D+00 E= 2.055674D-01
MO Center= -2.3D-01, -2.4D-01, 7.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.203022 3 C s 43 -13.260665 2 C s
14 -11.815505 1 C s 44 -9.920566 2 C px
45 9.100214 2 C py 74 7.448099 3 C py
15 -4.072565 1 C px 68 -3.044825 3 C s
73 -2.709262 3 C px 130 2.567036 8 H s
Vector 34 Occ=0.000000D+00 E= 2.152204D-01
MO Center= 7.0D-01, -1.2D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.300314 2 C s 14 -32.420053 1 C s
72 -30.985853 3 C s 45 -10.676068 2 C py
44 -9.284302 2 C px 15 -8.889464 1 C px
121 5.187754 7 H s 39 -3.758787 2 C s
140 3.763935 9 H s 73 3.489606 3 C px
Vector 35 Occ=0.000000D+00 E= 2.192602D-01
MO Center= -3.3D-01, 3.8D-01, -3.1D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.786221 2 C s 72 -28.575897 3 C s
73 8.329062 3 C px 45 -7.355822 2 C py
14 -6.648256 1 C s 74 -3.507931 3 C py
141 -3.447839 9 H s 110 -2.802548 6 H s
131 2.472970 8 H s 90 2.405431 4 H s
Vector 36 Occ=0.000000D+00 E= 2.569624D-01
MO Center= -5.0D-01, 1.9D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.717006 1 C s 44 15.858708 2 C px
43 -14.344530 2 C s 15 7.982191 1 C px
72 -7.542155 3 C s 74 -6.303270 3 C py
121 -6.071560 7 H s 73 -5.706426 3 C px
131 -5.626065 8 H s 141 4.821491 9 H s
Vector 37 Occ=0.000000D+00 E= 2.921067D-01
MO Center= -1.0D+00, 3.5D-01, 9.0D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.172594 1 C s 43 -13.157226 2 C s
10 8.047272 1 C s 73 6.736393 3 C px
45 -6.330216 2 C py 39 -6.004050 2 C s
121 5.869380 7 H s 141 -5.185189 9 H s
110 -5.016387 6 H s 100 -4.899287 5 H s
Vector 38 Occ=0.000000D+00 E= 3.461345D-01
MO Center= 2.7D-01, -1.4D-01, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.246231 1 C s 44 14.367603 2 C px
43 -13.394857 2 C s 73 -11.660286 3 C px
45 8.283376 2 C py 131 -7.698917 8 H s
74 -7.208675 3 C py 141 6.835700 9 H s
121 -6.713110 7 H s 10 6.013093 1 C s
Vector 39 Occ=0.000000D+00 E= 3.608280D-01
MO Center= 4.3D-01, -5.4D-01, 1.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.201789 3 C s 68 -9.251425 3 C s
39 7.949815 2 C s 43 -7.842760 2 C s
44 -6.113343 2 C px 14 -5.590814 1 C s
74 4.945232 3 C py 41 -4.402981 2 C py
70 -3.994834 3 C py 45 3.743285 2 C py
Vector 40 Occ=0.000000D+00 E= 4.100469D-01
MO Center= 3.2D-02, 2.6D-01, -6.8D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.056194 2 C s 72 -10.261293 3 C s
45 -6.370014 2 C py 68 -5.834384 3 C s
121 3.302377 7 H s 73 3.210041 3 C px
14 -2.837977 1 C s 64 2.421253 3 C s
100 -2.048641 5 H s 141 -2.050119 9 H s
Vector 41 Occ=0.000000D+00 E= 4.304293D-01
MO Center= -1.7D-01, -1.0D-02, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.035995 2 C s 14 -9.648325 1 C s
39 -5.344556 2 C s 10 -4.374627 1 C s
73 -4.067137 3 C px 141 3.811837 9 H s
72 -3.550701 3 C s 74 -2.706824 3 C py
130 -2.595346 8 H s 35 2.532451 2 C s
Vector 42 Occ=0.000000D+00 E= 4.371598D-01
MO Center= 9.7D-02, 1.9D-01, -3.2D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.543120 3 C s 43 -6.064859 2 C s
10 5.292230 1 C s 45 4.186015 2 C py
39 -4.008587 2 C s 74 3.082866 3 C py
121 -3.066479 7 H s 120 -2.653141 7 H s
90 -2.393070 4 H s 14 2.218585 1 C s
Vector 43 Occ=0.000000D+00 E= 4.572434D-01
MO Center= -1.1D+00, 5.0D-01, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.713176 2 C s 72 -10.125586 3 C s
45 -5.012266 2 C py 68 -3.844382 3 C s
17 -3.729591 1 C pz 74 -2.891103 3 C py
101 2.894880 5 H s 111 -2.374986 6 H s
110 -2.262723 6 H s 44 1.980092 2 C px
Vector 44 Occ=0.000000D+00 E= 4.795928D-01
MO Center= -3.1D-01, -3.9D-02, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.432661 2 C s 72 -7.375584 3 C s
73 3.242530 3 C px 16 -2.604015 1 C py
39 -2.519424 2 C s 91 2.309398 4 H s
14 -2.164518 1 C s 74 -1.991707 3 C py
45 -1.979302 2 C py 141 -1.930100 9 H s
Vector 45 Occ=0.000000D+00 E= 4.992167D-01
MO Center= 4.3D-01, -4.7D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.295220 3 C s 43 -18.849493 2 C s
45 7.374733 2 C py 14 5.826109 1 C s
10 5.755512 1 C s 121 -2.833635 7 H s
140 -2.768146 9 H s 131 -2.137589 8 H s
73 -2.066035 3 C px 16 -1.995633 1 C py
Vector 46 Occ=0.000000D+00 E= 5.261213D-01
MO Center= 5.7D-02, -7.7D-02, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.675577 1 C s 43 -10.841223 2 C s
14 7.809796 1 C s 39 -3.725825 2 C s
72 3.638991 3 C s 6 -3.568587 1 C s
120 3.316871 7 H s 130 -2.809537 8 H s
110 -2.278055 6 H s 45 -2.223143 2 C py
Vector 47 Occ=0.000000D+00 E= 5.316529D-01
MO Center= 6.0D-01, 9.6D-02, 7.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.318580 2 C s 72 -4.575180 3 C s
14 -2.314048 1 C s 10 -2.042960 1 C s
13 -1.596685 1 C pz 39 1.476483 2 C s
90 1.396909 4 H s 120 -1.248490 7 H s
73 1.153206 3 C px 42 0.992634 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.419436D-01
MO Center= 5.3D-01, -7.7D-01, 9.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.080913 3 C s 68 11.707740 3 C s
39 -6.767618 2 C s 43 6.629273 2 C s
10 5.915505 1 C s 14 4.197041 1 C s
64 -4.179502 3 C s 44 2.868493 2 C px
35 2.670819 2 C s 85 -2.332433 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.509655D-01
MO Center= -7.5D-01, 2.3D-01, -3.2D-01, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.893043 1 C s 68 -3.918514 3 C s
6 -3.823132 1 C s 43 2.949866 2 C s
110 -2.681453 6 H s 39 -2.448531 2 C s
140 2.460510 9 H s 24 -2.390231 1 C dxx
72 -2.271380 3 C s 90 -2.228590 4 H s
Vector 50 Occ=0.000000D+00 E= 5.594323D-01
MO Center= 5.6D-01, 4.2D-01, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.624076 2 C s 39 -9.128891 2 C s
72 -6.986008 3 C s 14 -5.854469 1 C s
10 -3.330405 1 C s 120 2.844499 7 H s
131 2.598601 8 H s 73 2.571581 3 C px
35 2.193576 2 C s 45 -2.094440 2 C py
Vector 51 Occ=0.000000D+00 E= 5.693125D-01
MO Center= -6.3D-01, 4.1D-01, 2.1D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.631419 1 C s 68 7.989904 3 C s
44 5.485905 2 C px 72 -5.354966 3 C s
90 -3.300792 4 H s 39 -3.276499 2 C s
12 3.246318 1 C py 91 3.163477 4 H s
121 -2.334437 7 H s 15 2.278007 1 C px
Vector 52 Occ=0.000000D+00 E= 5.759405D-01
MO Center= -1.1D+00, -1.6D-01, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.927178 2 C s 72 -6.802287 3 C s
10 -6.278973 1 C s 14 -4.169038 1 C s
100 3.542363 5 H s 13 -3.287402 1 C pz
101 -2.897558 5 H s 111 2.281278 6 H s
45 -2.189457 2 C py 131 2.055855 8 H s
Vector 53 Occ=0.000000D+00 E= 5.994942D-01
MO Center= 3.2D-02, -6.9D-02, -4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.923560 2 C s 39 -11.465782 2 C s
72 -9.375218 3 C s 14 -7.259714 1 C s
10 6.633472 1 C s 44 -4.354194 2 C px
15 -3.415533 1 C px 45 -3.263713 2 C py
11 2.911930 1 C px 35 2.754913 2 C s
Vector 54 Occ=0.000000D+00 E= 6.028032D-01
MO Center= 2.6D-01, 5.6D-02, 3.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.274635 2 C s 39 9.667841 2 C s
10 -7.070287 1 C s 72 6.459217 3 C s
44 3.757708 2 C px 45 3.118984 2 C py
14 3.026993 1 C s 40 -2.570857 2 C px
15 2.452894 1 C px 11 -2.347808 1 C px
Vector 55 Occ=0.000000D+00 E= 6.403574D-01
MO Center= 4.5D-01, -3.0D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.091078 1 C s 39 -5.354766 2 C s
43 4.188386 2 C s 72 -3.527945 3 C s
110 -2.346930 6 H s 6 -2.013742 1 C s
35 1.603504 2 C s 13 -1.441781 1 C pz
27 -1.252732 1 C dyy 40 1.239303 2 C px
Vector 56 Occ=0.000000D+00 E= 6.790036D-01
MO Center= 2.5D-02, 1.6D-01, 1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.575233 1 C s 43 -10.343374 2 C s
39 6.126205 2 C s 10 -5.744353 1 C s
44 2.724158 2 C px 72 2.260090 3 C s
15 2.228210 1 C px 40 -1.870520 2 C px
11 -1.720980 1 C px 6 1.547512 1 C s
Vector 57 Occ=0.000000D+00 E= 6.869640D-01
MO Center= 9.6D-01, -2.7D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.006029 1 C s 44 10.211747 2 C px
43 -9.893662 2 C s 73 -9.529353 3 C px
45 7.630386 2 C py 120 -6.211605 7 H s
72 6.113154 3 C s 130 -5.974626 8 H s
121 -5.557409 7 H s 141 5.063836 9 H s
Vector 58 Occ=0.000000D+00 E= 7.002356D-01
MO Center= -5.7D-01, 1.1D-01, -1.6D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.264638 1 C s 43 -12.988400 2 C s
44 6.385814 2 C px 10 -5.861561 1 C s
15 4.588494 1 C px 39 4.162246 2 C s
11 -3.223961 1 C px 40 -3.199207 2 C px
100 -2.982894 5 H s 72 -2.785672 3 C s
Vector 59 Occ=0.000000D+00 E= 7.209191D-01
MO Center= 7.6D-01, -2.0D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.883342 3 C s 43 -18.842031 2 C s
68 -15.046716 3 C s 39 13.909321 2 C s
74 6.230053 3 C py 41 -6.181502 2 C py
70 -6.159621 3 C py 44 -6.017877 2 C px
45 5.507568 2 C py 40 5.135777 2 C px
Vector 60 Occ=0.000000D+00 E= 7.777724D-01
MO Center= 1.9D-01, -1.5D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.404047 2 C px 69 -3.291180 3 C px
73 2.311005 3 C px 44 -2.191281 2 C px
141 -2.135358 9 H s 131 2.023396 8 H s
139 1.958528 9 H s 70 -1.942171 3 C py
121 1.836548 7 H s 39 -1.757021 2 C s
Vector 61 Occ=0.000000D+00 E= 8.275770D-01
MO Center= -5.8D-01, 5.2D-01, -8.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.578481 1 C s 68 4.326016 3 C s
41 3.557140 2 C py 43 -2.948549 2 C s
10 -2.632196 1 C s 72 -2.619506 3 C s
45 -2.137733 2 C py 12 -1.614850 1 C py
119 -1.587445 7 H s 121 1.583562 7 H s
Vector 62 Occ=0.000000D+00 E= 8.800792D-01
MO Center= -7.0D-01, 1.5D-01, -2.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.458402 2 C s 14 2.343090 1 C s
72 -2.346839 3 C s 10 -2.095523 1 C s
41 1.661033 2 C py 69 -1.628345 3 C px
68 1.288718 3 C s 40 1.197160 2 C px
6 1.089597 1 C s 73 1.041727 3 C px
Vector 63 Occ=0.000000D+00 E= 9.153851D-01
MO Center= 1.1D+00, -1.1D+00, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.257109 3 C px 39 2.175311 2 C s
70 1.926082 3 C py 40 -1.819724 2 C px
73 -1.809103 3 C px 139 -1.733575 9 H s
44 1.637826 2 C px 141 1.619400 9 H s
14 1.610538 1 C s 129 1.510423 8 H s
Vector 64 Occ=0.000000D+00 E= 9.343237D-01
MO Center= -1.6D-01, 4.8D-02, -7.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.036749 2 C s 10 -7.538025 1 C s
14 4.466421 1 C s 41 -4.425380 2 C py
40 -4.122459 2 C px 68 -3.666675 3 C s
11 -3.207373 1 C px 69 2.987459 3 C px
72 -2.996841 3 C s 35 -2.535367 2 C s
Vector 65 Occ=0.000000D+00 E= 9.421523D-01
MO Center= -3.0D-01, 3.0D-01, -7.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.320414 1 C s 39 -2.205696 2 C s
72 1.760515 3 C s 68 -1.298617 3 C s
6 -1.280686 1 C s 40 1.203938 2 C px
41 -1.206394 2 C py 42 -1.061635 2 C pz
27 -0.985332 1 C dyy 45 0.794240 2 C py
Vector 66 Occ=0.000000D+00 E= 9.836889D-01
MO Center= 3.7D-01, -2.6D-03, -3.6D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.118290 1 C s 43 -3.090051 2 C s
40 -2.525404 2 C px 10 -2.348889 1 C s
39 2.255660 2 C s 68 1.599002 3 C s
44 1.542584 2 C px 11 -1.360049 1 C px
89 1.078043 4 H s 28 -1.002835 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.012917D+00
MO Center= 6.7D-01, -6.1D-01, 1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.038587 2 C s 41 -1.917970 2 C py
68 -1.661064 3 C s 10 -1.301627 1 C s
71 -1.260508 3 C pz 137 1.197456 8 H pz
42 1.159242 2 C pz 12 1.114674 1 C py
35 -0.900511 2 C s 55 0.725975 2 C dxz
Vector 68 Occ=0.000000D+00 E= 1.030244D+00
MO Center= 4.9D-02, 4.2D-02, -3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.211272 3 C s 43 -4.961618 2 C s
40 3.840509 2 C px 10 3.512554 1 C s
41 -2.979797 2 C py 68 -2.912975 3 C s
45 2.255029 2 C py 39 2.104034 2 C s
12 1.781215 1 C py 89 -1.576925 4 H s
Vector 69 Occ=0.000000D+00 E= 1.086247D+00
MO Center= -4.3D-01, 5.2D-02, 2.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.317584 2 C s 68 -6.464127 3 C s
14 -5.453500 1 C s 72 -4.878487 3 C s
45 -2.583547 2 C py 70 -2.371491 3 C py
35 2.275021 2 C s 40 1.760431 2 C px
53 1.609369 2 C dxx 69 1.525759 3 C px
Vector 70 Occ=0.000000D+00 E= 1.116477D+00
MO Center= -8.0D-02, -6.9D-03, 4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.253340 2 C s 10 -3.662662 1 C s
41 -1.719591 2 C py 86 -1.723028 3 C dyz
13 -1.598453 1 C pz 35 -1.496532 2 C s
42 1.354914 2 C pz 14 -1.321776 1 C s
6 1.240746 1 C s 64 -1.240329 3 C s
Vector 71 Occ=0.000000D+00 E= 1.143360D+00
MO Center= -3.4D-01, 1.0D-01, 1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.092621 3 C s 13 3.160074 1 C pz
43 -2.741405 2 C s 10 2.690509 1 C s
45 2.635759 2 C py 40 2.331794 2 C px
41 -2.033103 2 C py 64 -1.854124 3 C s
82 -1.563885 3 C dxx 70 -1.432172 3 C py
Vector 72 Occ=0.000000D+00 E= 1.169452D+00
MO Center= -1.7D-01, 3.2D-02, -3.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.431817 1 C s 64 2.550665 3 C s
13 2.490691 1 C pz 43 -2.424425 2 C s
40 -2.338297 2 C px 41 2.304013 2 C py
44 2.176353 2 C px 99 -1.855132 5 H s
12 -1.766245 1 C py 109 1.636359 6 H s
Vector 73 Occ=0.000000D+00 E= 1.174460D+00
MO Center= -6.0D-01, 7.3D-02, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.651044 2 C s 68 -5.106642 3 C s
10 -4.520969 1 C s 14 -4.095667 1 C s
12 3.314345 1 C py 72 -2.961050 3 C s
39 2.845934 2 C s 41 -2.484927 2 C py
40 -2.003067 2 C px 69 1.948985 3 C px
Vector 74 Occ=0.000000D+00 E= 1.208545D+00
MO Center= -8.0D-01, 1.4D-01, -1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.718454 3 C s 10 6.674452 1 C s
72 4.496057 3 C s 11 4.395492 1 C px
43 -3.844357 2 C s 64 3.513766 3 C s
35 -2.934144 2 C s 56 -2.630627 2 C dyy
82 2.395417 3 C dxx 85 2.382431 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.233442D+00
MO Center= 3.4D-04, 7.5D-02, -2.8D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.405989 2 C s 68 -4.229966 3 C s
10 3.760642 1 C s 35 2.117369 2 C s
14 -2.093985 1 C s 69 1.927193 3 C px
70 -1.935127 3 C py 6 -1.715903 1 C s
72 -1.695406 3 C s 41 -1.667486 2 C py
Vector 76 Occ=0.000000D+00 E= 1.288797D+00
MO Center= 4.2D-01, -1.3D-03, 6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.095423 3 C s 10 1.686687 1 C s
83 -1.546733 3 C dxy 53 -1.488648 2 C dxx
130 -1.455713 8 H s 11 1.443055 1 C px
72 -1.308293 3 C s 129 1.241203 8 H s
35 -1.221339 2 C s 85 -1.179016 3 C dyy
Vector 77 Occ=0.000000D+00 E= 1.308993D+00
MO Center= -1.3D-01, -5.2D-02, -6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.337592 3 C s 10 -11.142877 1 C s
72 -9.763791 3 C s 43 7.788438 2 C s
40 -6.654173 2 C px 70 5.044163 3 C py
39 -4.769708 2 C s 41 3.980270 2 C py
11 -3.103343 1 C px 29 2.559975 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.329693D+00
MO Center= -2.6D-01, 3.0D-01, 5.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.600096 1 C s 39 -4.470006 2 C s
40 3.515801 2 C px 14 -2.251126 1 C s
43 2.247543 2 C s 27 -1.891120 1 C dyy
72 -1.761631 3 C s 6 -1.359369 1 C s
13 1.364205 1 C pz 35 1.313304 2 C s
Vector 79 Occ=0.000000D+00 E= 1.356935D+00
MO Center= -3.0D-01, 3.0D-01, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.426387 2 C s 10 -4.134343 1 C s
68 3.799915 3 C s 43 -2.791891 2 C s
64 -2.114156 3 C s 82 -2.064381 3 C dxx
57 -2.047384 2 C dyz 40 -2.016719 2 C px
90 1.754033 4 H s 85 -1.450154 3 C dyy
Vector 80 Occ=0.000000D+00 E= 1.385908D+00
MO Center= -1.2D-01, 1.6D-01, -4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.841882 2 C s 43 -13.390008 2 C s
72 10.862397 3 C s 68 -9.649227 3 C s
41 -3.600964 2 C py 35 -3.051065 2 C s
70 -2.751086 3 C py 58 -2.583223 2 C dzz
45 2.327808 2 C py 64 2.293415 3 C s
Vector 81 Occ=0.000000D+00 E= 1.394470D+00
MO Center= -7.3D-01, 2.6D-01, -2.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.116832 2 C s 72 -3.237215 3 C s
6 -2.987465 1 C s 24 -2.813105 1 C dxx
27 -2.629136 1 C dyy 40 -2.330724 2 C px
13 -2.076742 1 C pz 10 1.782191 1 C s
56 -1.695636 2 C dyy 89 1.703213 4 H s
Vector 82 Occ=0.000000D+00 E= 1.423767D+00
MO Center= 2.3D-01, 1.3D-01, -8.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.655353 2 C s 43 -7.313997 2 C s
72 5.485924 3 C s 10 -2.440679 1 C s
89 -2.316187 4 H s 12 2.161726 1 C py
129 2.070251 8 H s 83 -1.847587 3 C dxy
140 -1.801971 9 H s 69 1.787477 3 C px
Vector 83 Occ=0.000000D+00 E= 1.442043D+00
MO Center= -7.3D-01, 2.5D-01, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.779146 2 C s 10 4.737355 1 C s
28 -4.014217 1 C dyz 68 3.518500 3 C s
109 3.043822 6 H s 72 -2.849189 3 C s
99 -2.746498 5 H s 6 -2.525147 1 C s
29 -2.346013 1 C dzz 43 2.313480 2 C s
Vector 84 Occ=0.000000D+00 E= 1.453101D+00
MO Center= 2.4D-01, 4.1D-02, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.307399 2 C s 10 -4.152332 1 C s
41 -3.951997 2 C py 44 -3.830855 2 C px
69 2.949274 3 C px 43 -2.920014 2 C s
29 2.865899 1 C dzz 74 2.856656 3 C py
72 2.764474 3 C s 68 -2.717651 3 C s
Vector 85 Occ=0.000000D+00 E= 1.483483D+00
MO Center= 4.2D-01, -2.7D-01, 3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.106536 3 C s 10 9.466570 1 C s
39 -8.487037 2 C s 72 -6.024320 3 C s
85 -4.645153 3 C dyy 64 -4.318528 3 C s
35 3.894678 2 C s 6 -3.874858 1 C s
29 -3.446669 1 C dzz 82 -3.156060 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.508998D+00
MO Center= 4.6D-01, -9.0D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.436964 1 C s 68 7.817964 3 C s
44 5.891585 2 C px 43 -5.109920 2 C s
39 -4.323667 2 C s 130 -3.877774 8 H s
10 3.117994 1 C s 73 -2.846390 3 C px
121 -2.736437 7 H s 129 -2.732535 8 H s
Vector 87 Occ=0.000000D+00 E= 1.521554D+00
MO Center= -6.0D-02, 9.9D-02, -2.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.481818 2 C s 26 3.330998 1 C dxz
14 3.278064 1 C s 109 -3.067953 6 H s
43 -2.579450 2 C s 55 2.428210 2 C dxz
44 1.884191 2 C px 117 -1.857803 6 H pz
110 -1.687804 6 H s 120 -1.674762 7 H s
Vector 88 Occ=0.000000D+00 E= 1.532492D+00
MO Center= -3.3D-02, 1.5D-01, 8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.550820 2 C s 14 10.608650 1 C s
39 8.544397 2 C s 10 6.516436 1 C s
44 4.781722 2 C px 72 4.786734 3 C s
73 -3.839698 3 C px 45 3.360191 2 C py
120 -2.864919 7 H s 68 -2.680416 3 C s
Vector 89 Occ=0.000000D+00 E= 1.547156D+00
MO Center= -3.8D-01, -1.3D-01, -3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.869722 1 C s 39 -4.855161 2 C s
14 4.778237 1 C s 100 -2.679135 5 H s
73 2.657345 3 C px 110 -2.545885 6 H s
45 -2.336591 2 C py 83 -2.291371 3 C dxy
120 2.263051 7 H s 129 2.097773 8 H s
Vector 90 Occ=0.000000D+00 E= 1.601550D+00
MO Center= -4.0D-01, 5.9D-02, -6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.237367 2 C s 6 5.927338 1 C s
10 -5.586260 1 C s 14 5.567248 1 C s
68 -4.498382 3 C s 27 4.043698 1 C dyy
89 -3.881892 4 H s 43 -3.742006 2 C s
29 3.471686 1 C dzz 139 3.031616 9 H s
Vector 91 Occ=0.000000D+00 E= 1.690220D+00
MO Center= -3.7D-01, 3.2D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.033986 1 C s 54 4.708140 2 C dxy
68 4.496710 3 C s 10 -4.369269 1 C s
6 4.235101 1 C s 72 -4.022624 3 C s
25 3.660949 1 C dxy 27 3.370164 1 C dyy
99 -2.823344 5 H s 24 2.661417 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.881110D+00
MO Center= 1.9D-01, -9.6D-02, -1.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.398518 7 H s 56 -7.592643 2 C dyy
82 6.918970 3 C dxx 139 -6.669316 9 H s
54 -6.192266 2 C dxy 10 -5.025445 1 C s
35 -4.480394 2 C s 39 4.437013 2 C s
68 -3.430270 3 C s 64 3.208577 3 C s
Vector 93 Occ=0.000000D+00 E= 1.972159D+00
MO Center= 4.8D-01, -3.6D-02, 4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.598137 2 C dxx 129 6.453446 8 H s
64 -6.323989 3 C s 85 -5.937071 3 C dyy
43 5.877138 2 C s 6 -5.444914 1 C s
10 5.081573 1 C s 82 -5.080414 3 C dxx
14 -5.019614 1 C s 35 4.580502 2 C s
Vector 94 Occ=0.000000D+00 E= 2.623716D+00
MO Center= -1.0D+00, -4.6D-02, 2.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.106623 5 H s 39 2.780123 2 C s
68 -2.401625 3 C s 109 -1.971008 6 H s
10 -1.749610 1 C s 119 1.727367 7 H s
139 -1.681423 9 H s 82 1.640881 3 C dxx
13 -1.513278 1 C pz 56 -1.452094 2 C dyy
Vector 95 Occ=0.000000D+00 E= 2.647376D+00
MO Center= -1.0D+00, 6.3D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.615010 2 C s 72 -4.851875 3 C s
89 -3.521930 4 H s 39 -2.518666 2 C s
14 -2.175364 1 C s 109 1.865067 6 H s
12 1.626410 1 C py 45 -1.396094 2 C py
88 1.222776 4 H s 91 1.189395 4 H s
Vector 96 Occ=0.000000D+00 E= 2.735632D+00
MO Center= 3.6D-01, -2.6D-01, 9.6D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.837889 7 H s 129 -3.776256 8 H s
10 -2.918541 1 C s 14 2.706555 1 C s
39 2.358307 2 C s 35 -1.932115 2 C s
64 1.905639 3 C s 56 -1.742951 2 C dyy
72 -1.716886 3 C s 82 1.412665 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768114D+00
MO Center= 4.6D-01, 2.2D-02, 7.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.319889 1 C s 89 1.224962 4 H s
38 -1.179184 2 C pz 43 -1.182421 2 C s
67 -1.021810 3 C pz 34 0.935766 2 C pz
68 0.924900 3 C s 26 0.830703 1 C dxz
63 0.814251 3 C pz 12 -0.670024 1 C py
Vector 98 Occ=0.000000D+00 E= 2.829958D+00
MO Center= 1.3D+00, -2.8D-01, 1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.400427 3 C s 139 4.779773 9 H s
43 -4.273644 2 C s 45 2.469049 2 C py
119 2.336876 7 H s 64 -2.227505 3 C s
41 -2.007076 2 C py 68 -2.010690 3 C s
85 -1.985008 3 C dyy 129 1.945966 8 H s
Vector 99 Occ=0.000000D+00 E= 2.888767D+00
MO Center= 5.8D-01, -3.2D-01, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.473970 5 H s 38 -1.225848 2 C pz
67 1.200536 3 C pz 43 -1.047394 2 C s
72 0.949532 3 C s 63 -0.867249 3 C pz
34 0.841669 2 C pz 14 0.761719 1 C s
129 0.718321 8 H s 86 0.711209 3 C dyz
Vector 100 Occ=0.000000D+00 E= 2.972485D+00
MO Center= 4.1D-01, -1.6D-01, 6.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.306740 2 C s 14 3.343825 1 C s
69 3.299629 3 C px 43 -3.218744 2 C s
129 3.202262 8 H s 41 -3.132515 2 C py
40 -2.423483 2 C px 119 2.239530 7 H s
10 -1.885538 1 C s 72 1.828224 3 C s
Vector 101 Occ=0.000000D+00 E= 3.025612D+00
MO Center= -7.7D-01, 9.2D-02, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.471542 1 C s 109 4.626464 6 H s
6 -4.587908 1 C s 99 4.117361 5 H s
89 4.078271 4 H s 64 -3.425085 3 C s
129 2.916311 8 H s 35 2.893029 2 C s
139 2.850532 9 H s 119 -2.782996 7 H s
Vector 102 Occ=0.000000D+00 E= 3.098928D+00
MO Center= -1.2D-02, -6.6D-02, 9.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.473267 5 H s 12 1.196204 1 C py
119 -1.169738 7 H s 129 1.106148 8 H s
64 -1.072210 3 C s 35 1.016444 2 C s
82 -1.004448 3 C dxx 139 0.991817 9 H s
6 -0.974546 1 C s 51 -0.957427 2 C dyz
Vector 103 Occ=0.000000D+00 E= 3.146260D+00
MO Center= -1.4D-01, -5.2D-02, -5.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.503855 1 C s 43 2.173308 2 C s
72 -2.022273 3 C s 39 -1.929131 2 C s
119 -1.769505 7 H s 40 1.668923 2 C px
85 -1.483242 3 C dyy 109 1.419978 6 H s
35 1.403177 2 C s 89 -1.134378 4 H s
Vector 104 Occ=0.000000D+00 E= 3.162851D+00
MO Center= 3.2D-01, -1.4D-01, 2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.597906 1 C s 53 2.043998 2 C dxx
119 -1.993891 7 H s 35 1.922091 2 C s
85 -1.645044 3 C dyy 40 1.539457 2 C px
70 -1.442062 3 C py 64 -1.263482 3 C s
139 1.156023 9 H s 72 1.076510 3 C s
Vector 105 Occ=0.000000D+00 E= 3.173213D+00
MO Center= 2.2D-01, -2.4D-01, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.439311 6 H s 13 1.403668 1 C pz
26 -1.250688 1 C dxz 10 -0.914614 1 C s
80 -0.895540 3 C dyz 9 0.866024 1 C pz
78 -0.774649 3 C dxz 49 -0.725734 2 C dxz
29 -0.597978 1 C dzz 68 0.562103 3 C s
Vector 106 Occ=0.000000D+00 E= 3.192839D+00
MO Center= 3.0D-01, -1.2D-02, 2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.162508 3 C s 64 -2.492253 3 C s
119 -2.367715 7 H s 10 1.965261 1 C s
139 1.967313 9 H s 82 -1.721412 3 C dxx
69 -1.560797 3 C px 89 -1.472822 4 H s
40 1.427555 2 C px 87 -1.310909 3 C dzz
Vector 107 Occ=0.000000D+00 E= 3.220350D+00
MO Center= -5.9D-01, 6.9D-02, -4.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.382379 3 C s 99 1.757799 5 H s
26 1.217749 1 C dxz 28 1.108777 1 C dyz
25 -1.004964 1 C dxy 57 -0.906089 2 C dyz
20 -0.839233 1 C dxz 83 -0.825160 3 C dxy
41 0.820849 2 C py 70 0.750491 3 C py
Vector 108 Occ=0.000000D+00 E= 3.304337D+00
MO Center= 3.1D-02, 8.6D-02, -2.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.879463 2 C px 10 1.641822 1 C s
68 1.516675 3 C s 119 -1.509088 7 H s
43 -1.406865 2 C s 69 -1.397084 3 C px
83 -1.243028 3 C dxy 41 0.936981 2 C py
85 -0.884852 3 C dyy 11 0.878835 1 C px
Vector 109 Occ=0.000000D+00 E= 3.375797D+00
MO Center= 4.2D-01, 2.7D-01, 1.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.522383 1 C s 39 -2.803288 2 C s
40 2.427741 2 C px 85 -1.962634 3 C dyy
129 1.789073 8 H s 53 1.636058 2 C dxx
35 1.546654 2 C s 120 -1.535186 7 H s
64 -1.454021 3 C s 45 1.372933 2 C py
Vector 110 Occ=0.000000D+00 E= 3.407360D+00
MO Center= -4.7D-02, -1.5D-01, 2.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.524682 1 C s 72 4.470762 3 C s
40 3.780462 2 C px 43 -3.561008 2 C s
68 -2.623051 3 C s 11 2.421081 1 C px
70 -1.522237 3 C py 6 -1.489703 1 C s
27 -1.394049 1 C dyy 39 -1.399118 2 C s
Vector 111 Occ=0.000000D+00 E= 3.426442D+00
MO Center= 1.4D-01, -8.2D-03, 3.0D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.472065 3 C s 10 -3.607300 1 C s
72 -3.614575 3 C s 43 2.263470 2 C s
44 1.909403 2 C px 11 -1.867247 1 C px
41 1.821129 2 C py 40 -1.794234 2 C px
6 1.593532 1 C s 89 -1.405448 4 H s
Vector 112 Occ=0.000000D+00 E= 3.499350D+00
MO Center= -4.1D-01, 6.8D-02, -1.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.849359 9 H s 68 -2.239459 3 C s
39 2.095534 2 C s 64 -1.815134 3 C s
41 -1.803632 2 C py 25 1.666563 1 C dxy
82 -1.526925 3 C dxx 99 -1.528745 5 H s
145 -1.414398 9 H px 65 -1.383709 3 C px
Vector 113 Occ=0.000000D+00 E= 3.526356D+00
MO Center= -2.3D-01, 1.0D-01, -2.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.092155 3 C s 99 -1.986531 5 H s
43 -1.966058 2 C s 13 1.842196 1 C pz
89 -1.830192 4 H s 27 1.510234 1 C dyy
129 1.508283 8 H s 9 1.498382 1 C pz
6 1.310013 1 C s 55 1.270183 2 C dxz
Vector 114 Occ=0.000000D+00 E= 3.573150D+00
MO Center= -4.8D-01, 1.4D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.380531 5 H s 9 2.271111 1 C pz
68 2.209350 3 C s 39 -1.996486 2 C s
109 1.923779 6 H s 26 -1.683333 1 C dxz
28 -1.169591 1 C dyz 13 1.131823 1 C pz
12 -1.121259 1 C py 41 1.120957 2 C py
Vector 115 Occ=0.000000D+00 E= 3.597279D+00
MO Center= -2.0D-04, -7.4D-02, -3.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.642672 6 H s 39 2.536038 2 C s
43 -2.329121 2 C s 119 -1.939828 7 H s
66 -1.899355 3 C py 129 -1.819733 8 H s
35 1.605549 2 C s 9 1.546553 1 C pz
83 1.439651 3 C dxy 8 1.430515 1 C py
Vector 116 Occ=0.000000D+00 E= 3.628055D+00
MO Center= -4.9D-01, 2.2D-01, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.129010 4 H s 8 -2.525090 1 C py
12 -2.389483 1 C py 28 -2.322909 1 C dyz
14 2.196325 1 C s 99 -1.899386 5 H s
129 -1.715098 8 H s 82 1.530735 3 C dxx
44 1.508088 2 C px 54 -1.401065 2 C dxy
Vector 117 Occ=0.000000D+00 E= 3.662558D+00
MO Center= -7.3D-02, 3.6D-02, -4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.238735 8 H s 64 -3.825723 3 C s
53 3.597597 2 C dxx 85 -3.513669 3 C dyy
119 -3.302055 7 H s 14 3.252244 1 C s
43 -3.175987 2 C s 39 2.939252 2 C s
83 -2.605551 3 C dxy 35 2.505332 2 C s
Vector 118 Occ=0.000000D+00 E= 3.670388D+00
MO Center= 2.5D-01, -8.3D-02, 5.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.778528 3 C s 129 -2.329679 8 H s
139 -2.332535 9 H s 82 2.132058 3 C dxx
85 1.919160 3 C dyy 39 -1.781888 2 C s
43 1.768666 2 C s 53 -1.584486 2 C dxx
99 -1.552055 5 H s 35 -1.210973 2 C s
Vector 119 Occ=0.000000D+00 E= 3.726860D+00
MO Center= -1.3D-01, 1.5D-01, -2.2D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.258565 7 H s 54 3.118250 2 C dxy
37 2.264329 2 C py 43 1.877062 2 C s
72 -1.843254 3 C s 25 1.774257 1 C dxy
89 1.466299 4 H s 56 1.414029 2 C dyy
28 1.357674 1 C dyz 139 -1.347872 9 H s
Vector 120 Occ=0.000000D+00 E= 3.777405D+00
MO Center= 1.4D-01, -8.5D-02, -2.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.829316 2 C dxy 68 2.951882 3 C s
83 -2.760799 3 C dxy 41 2.483865 2 C py
139 2.461024 9 H s 39 -2.392152 2 C s
70 2.296191 3 C py 14 2.104483 1 C s
37 2.047200 2 C py 119 -1.957367 7 H s
Vector 121 Occ=0.000000D+00 E= 3.812508D+00
MO Center= -9.4D-01, 2.3D-01, -4.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.692363 2 C s 56 2.331276 2 C dyy
119 -2.093381 7 H s 14 -2.023191 1 C s
129 -1.689874 8 H s 72 -1.554673 3 C s
83 1.389413 3 C dxy 35 1.375291 2 C s
6 1.236758 1 C s 39 -1.129139 2 C s
Vector 122 Occ=0.000000D+00 E= 3.835514D+00
MO Center= 8.9D-02, -5.9D-02, 5.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.695766 9 H s 82 3.384298 3 C dxx
119 2.827452 7 H s 56 -2.766112 2 C dyy
65 1.865170 3 C px 54 -1.732892 2 C dxy
6 -1.644123 1 C s 64 1.459201 3 C s
109 1.338078 6 H s 145 1.310339 9 H px
Vector 123 Occ=0.000000D+00 E= 3.937440D+00
MO Center= 9.6D-01, -3.1D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.854309 2 C s 55 0.718407 2 C dxz
72 -0.706100 3 C s 134 0.682143 8 H pz
124 0.660418 7 H pz 144 0.623683 9 H pz
137 -0.588880 8 H pz 127 -0.576299 7 H pz
86 -0.520186 3 C dyz 14 -0.494556 1 C s
Vector 124 Occ=0.000000D+00 E= 3.947412D+00
MO Center= 5.1D-01, -3.9D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.316525 1 C s 43 -1.220395 2 C s
10 1.097179 1 C s 68 -0.933533 3 C s
53 0.779679 2 C dxx 65 -0.782730 3 C px
143 0.730467 9 H py 6 -0.714470 1 C s
56 -0.704285 2 C dyy 139 0.695825 9 H s
Vector 125 Occ=0.000000D+00 E= 3.962065D+00
MO Center= -9.6D-01, -3.1D-02, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.277016 3 C s 43 -1.032515 2 C s
72 1.012437 3 C s 26 0.749966 1 C dxz
112 -0.728033 6 H px 9 -0.669259 1 C pz
39 -0.636834 2 C s 102 0.637310 5 H px
99 0.609936 5 H s 10 -0.604216 1 C s
Vector 126 Occ=0.000000D+00 E= 3.994895D+00
MO Center= 1.0D+00, -9.8D-01, 1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.868728 3 C dxz 84 -0.871007 3 C dxz
134 0.733525 8 H pz 144 -0.727596 9 H pz
147 0.658645 9 H pz 137 -0.650964 8 H pz
86 -0.607926 3 C dyz 80 0.598726 3 C dyz
72 0.421782 3 C s 43 -0.363806 2 C s
Vector 127 Occ=0.000000D+00 E= 4.011870D+00
MO Center= 7.4D-01, 2.8D-01, 5.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.183642 2 C s 72 -1.036678 3 C s
124 0.863193 7 H pz 127 -0.792260 7 H pz
57 0.773330 2 C dyz 51 -0.698439 2 C dyz
144 -0.513708 9 H pz 134 -0.477459 8 H pz
147 0.479551 9 H pz 42 0.471596 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.044335D+00
MO Center= -6.8D-01, 2.6D-01, -6.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.933470 1 C s 39 -2.940656 2 C s
68 2.076254 3 C s 72 -1.839681 3 C s
119 1.390695 7 H s 36 -1.370519 2 C px
11 -1.350885 1 C px 7 -1.330541 1 C px
139 -1.319885 9 H s 100 -1.209234 5 H s
Vector 129 Occ=0.000000D+00 E= 4.073435D+00
MO Center= -8.8D-01, 4.9D-01, 6.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.101945 3 C s 43 -3.648465 2 C s
45 1.927181 2 C py 54 -1.693909 2 C dxy
40 1.232877 2 C px 6 -1.170549 1 C s
82 1.138748 3 C dxx 39 1.116146 2 C s
139 -1.065703 9 H s 10 1.049531 1 C s
Vector 130 Occ=0.000000D+00 E= 4.112632D+00
MO Center= -7.9D-01, 5.0D-01, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.160722 2 C s 40 -1.059073 2 C px
119 1.032433 7 H s 56 -1.020743 2 C dyy
14 1.001504 1 C s 10 -0.986341 1 C s
35 -0.959857 2 C s 64 0.846482 3 C s
28 0.831030 1 C dyz 13 0.792251 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.119902D+00
MO Center= -5.2D-01, -8.0D-02, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.261505 2 C s 10 -1.594199 1 C s
40 -1.316620 2 C px 68 -1.211879 3 C s
56 -1.060569 2 C dyy 35 -1.010093 2 C s
27 0.977008 1 C dyy 69 0.838726 3 C px
119 0.813014 7 H s 13 -0.742914 1 C pz
Vector 132 Occ=0.000000D+00 E= 4.160718D+00
MO Center= -4.9D-01, 1.3D-01, -3.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.665317 7 H s 56 1.627172 2 C dyy
129 -1.499200 8 H s 54 1.438815 2 C dxy
85 1.422237 3 C dyy 53 -1.267538 2 C dxx
12 -1.198398 1 C py 39 -1.183895 2 C s
83 1.151880 3 C dxy 40 1.016477 2 C px
Vector 133 Occ=0.000000D+00 E= 4.208152D+00
MO Center= -3.0D-01, 5.4D-01, -5.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.550921 1 C s 68 -3.490828 3 C s
40 2.169182 2 C px 41 -1.825580 2 C py
11 1.656506 1 C px 72 1.348511 3 C s
70 -1.267583 3 C py 54 0.924775 2 C dxy
44 -0.814654 2 C px 122 0.793523 7 H px
Vector 134 Occ=0.000000D+00 E= 4.253142D+00
MO Center= -3.7D-03, -1.6D-01, -6.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.616841 2 C s 68 -5.624073 3 C s
72 2.473197 3 C s 43 -2.330232 2 C s
35 -2.289841 2 C s 41 -2.285431 2 C py
64 2.247529 3 C s 119 2.110985 7 H s
53 -1.894272 2 C dxx 70 -1.858134 3 C py
Vector 135 Occ=0.000000D+00 E= 4.436025D+00
MO Center= 7.2D-03, -2.2D-03, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.236749 2 C s 139 2.856093 9 H s
68 -2.425661 3 C s 14 2.353944 1 C s
43 -2.260689 2 C s 82 -2.138003 3 C dxx
119 -1.966258 7 H s 129 1.706389 8 H s
54 1.465130 2 C dxy 145 -1.278006 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641158D+00
MO Center= 7.1D-01, -3.6D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.297274 1 C s 43 -3.721255 2 C s
129 -2.380633 8 H s 68 2.321103 3 C s
44 1.896760 2 C px 53 -1.887643 2 C dxx
85 1.896253 3 C dyy 35 -1.746915 2 C s
139 -1.680255 9 H s 6 1.522877 1 C s
Vector 137 Occ=0.000000D+00 E= 4.904176D+00
MO Center= 6.1D-02, 3.2D-01, -3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.070273 2 C dxx 6 1.886206 1 C s
139 -1.782898 9 H s 7 1.656216 1 C px
10 -1.583076 1 C s 24 1.558967 1 C dxx
36 1.429959 2 C px 64 1.359449 3 C s
82 1.339702 3 C dxx 14 1.313176 1 C s
Vector 138 Occ=0.000000D+00 E= 5.060593D+00
MO Center= -5.2D-01, -3.3D-01, 8.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.451000 2 C px 14 1.243376 1 C s
73 -1.044454 3 C px 9 0.908056 1 C pz
130 -0.880544 8 H s 22 -0.838036 1 C dyz
99 -0.823855 5 H s 74 -0.800495 3 C py
66 0.773955 3 C py 140 0.768161 9 H s
Vector 139 Occ=0.000000D+00 E= 5.084461D+00
MO Center= -9.0D-01, 1.9D-01, -3.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.939290 2 C s 72 -2.494927 3 C s
119 1.314823 7 H s 9 1.170661 1 C pz
73 1.154616 3 C px 45 -1.034551 2 C py
89 -0.963606 4 H s 56 -0.878177 2 C dyy
114 0.881861 6 H pz 39 -0.872092 2 C s
Vector 140 Occ=0.000000D+00 E= 5.135761D+00
MO Center= -5.0D-01, 4.6D-02, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.550066 2 C dxy 119 -1.541155 7 H s
66 1.357550 3 C py 44 1.327856 2 C px
8 1.295510 1 C py 82 -1.028394 3 C dxx
14 1.014156 1 C s 139 0.959078 9 H s
74 -0.876969 3 C py 37 0.835699 2 C py
Vector 141 Occ=0.000000D+00 E= 5.191579D+00
MO Center= 9.1D-01, -7.1D-03, 9.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.374458 2 C py 66 2.089751 3 C py
43 -2.014477 2 C s 83 -1.934146 3 C dxy
65 -1.825340 3 C px 35 -1.500309 2 C s
54 1.417116 2 C dxy 39 1.378997 2 C s
72 1.285999 3 C s 56 -1.277522 2 C dyy
Vector 142 Occ=0.000000D+00 E= 8.650652D+00
MO Center= 6.9D-01, -2.1D-01, 8.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.329995 3 C s 39 4.627318 2 C s
35 4.484874 2 C s 43 -4.297538 2 C s
68 3.425672 3 C s 14 2.779642 1 C s
76 -2.282149 3 C dxx 79 -2.256390 3 C dyy
81 -2.261145 3 C dzz 47 -2.230332 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.812197D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.049139 1 C s 6 6.598895 1 C s
21 -3.153811 1 C dyy 23 -3.163747 1 C dzz
18 -3.122966 1 C dxx 27 -2.514643 1 C dyy
29 -2.422502 1 C dzz 43 -2.423969 2 C s
24 -2.401201 1 C dxx 2 -1.789917 1 C s
Vector 144 Occ=0.000000D+00 E= 8.952124D+00
MO Center= 6.1D-01, -1.6D-01, 7.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.817121 2 C s 68 -5.908136 3 C s
35 4.372993 2 C s 64 -4.286405 3 C s
72 3.307964 3 C s 43 -3.239822 2 C s
10 -2.513103 1 C s 50 -2.303969 2 C dyy
52 -2.292649 2 C dzz 47 -2.258855 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.462683D+01
MO Center= 6.7D-01, -2.4D-01, 8.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.083659 2 C s 39 5.045157 2 C s
64 4.940965 3 C s 68 4.588550 3 C s
35 3.548917 2 C s 14 3.312007 1 C s
60 -3.265691 3 C s 31 -2.901917 2 C s
53 -2.026974 2 C dxx 56 -2.001099 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531488D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.595875 1 C s 6 5.804455 1 C s
2 -4.453927 1 C s 27 -2.809089 1 C dyy
23 -2.732650 1 C dzz 21 -2.714941 1 C dyy
18 -2.679747 1 C dxx 24 -2.654721 1 C dxx
29 -2.602239 1 C dzz 39 -2.553372 2 C s
Vector 147 Occ=0.000000D+00 E= 3.562991D+01
MO Center= 6.5D-01, -1.4D-01, 7.3D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.212463 2 C s 68 -6.941583 3 C s
43 -4.821237 2 C s 72 4.446673 3 C s
35 4.176265 2 C s 64 -3.782368 3 C s
31 -3.394158 2 C s 60 3.068048 3 C s
53 -2.436904 2 C dxx 58 -2.321765 2 C dzz
center of mass
--------------
x = 0.05175682 y = -0.00271385 z = 0.00380094
moments of inertia (a.u.)
------------------
69.441465116428 59.617373915599 -19.189076704863
59.617373915599 165.271450860139 9.759393114886
-19.189076704863 9.759393114886 218.235818849364
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.141225 -0.070613 -0.070613 0.000000
1 0 1 0 0.070891 0.035445 0.035445 -0.000000
1 0 0 1 -0.022536 -0.011268 -0.011268 0.000000
2 2 0 0 -14.627089 -58.049423 -58.049423 101.471757
2 1 1 0 0.037255 17.801276 17.801276 -35.565296
2 1 0 1 0.187623 -5.895626 -5.895626 11.978874
2 0 2 0 -14.269951 -28.813180 -28.813180 43.356409
2 0 1 1 -0.113981 2.993738 2.993738 -6.101457
2 0 0 2 -16.331931 -11.775687 -11.775687 7.219443
Task times cpu: 17.4s wall: 17.6s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17373454 0.38208871 -0.14525879
2 C 6.0000 0.31667046 0.35212771 0.00394321
3 C 6.0000 1.05051646 -0.74401529 0.15554421
4 H 1.0000 -1.58725954 1.33076171 0.20443821
5 H 1.0000 -1.64009754 -0.40279229 0.45583821
6 H 1.0000 -1.47493654 0.23860271 -1.18264679
7 H 1.0000 0.81614746 1.31630571 -0.00687379
8 H 1.0000 0.60073346 -1.72939929 0.17484521
9 H 1.0000 2.12469846 -0.69468529 0.26902721
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8621526229
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81267
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62061
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 153.41777
24 Torsion 3 2 1 5 34.99785
25 Torsion 3 2 1 6 -85.51677
26 Torsion 4 1 2 7 -26.02419
27 Torsion 5 1 2 7 -144.44412
28 Torsion 6 1 2 7 95.04126
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17373454 0.38208871 -0.14525879
C 0.31667046 0.35212771 0.00394321
C 1.05051646 -0.74401529 0.15554421
H -1.58725954 1.33076171 0.20443821
H -1.64009754 -0.40279229 0.45583821
H -1.47493654 0.23860271 -1.18264679
H 0.81614746 1.31630571 -0.00687379
H 0.60073346 -1.72939929 0.17484521
H 2.12469846 -0.69468529 0.26902721
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 299.1
Time prior to 1st pass: 299.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9494050513 -1.89D+02 3.94D-04 8.11D-03 303.3
d= 0,ls=0.0,diis 2 -117.9509335208 -1.53D-03 5.73D-05 5.47D-05 307.7
d= 0,ls=0.0,diis 3 -117.9509495592 -1.60D-05 1.15D-05 1.49D-06 311.9
d= 0,ls=0.0,diis 4 -117.9509494078 1.51D-07 5.53D-06 2.96D-06 316.3
Total DFT energy = -117.950949407783
One electron energy = -297.144613398074
Coulomb energy = 126.841153036019
Exchange-Corr. energy = -18.509641668604
Nuclear repulsion energy = 70.862152622876
Numeric. integr. density = 23.999998578078
Total iterative time = 17.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017858D+01
MO Center= 3.2D-01, 3.5D-01, 4.0D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564822 2 C s 31 0.452877 2 C s
39 0.068666 2 C s 43 -0.048935 2 C s
35 0.030091 2 C s 72 0.026159 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016887D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452972 1 C s
10 0.058301 1 C s 6 0.035399 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016284D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564841 3 C s 60 0.452948 3 C s
68 0.058464 3 C s 64 0.036552 3 C s
Vector 4 Occ=2.000000D+00 E=-7.908779D-01
MO Center= 8.1D-02, 6.0D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343901 2 C s 64 0.256691 3 C s
6 0.253453 1 C s 39 0.137550 2 C s
31 -0.128632 2 C s 68 0.098069 3 C s
60 -0.096750 3 C s 2 -0.093422 1 C s
30 -0.086626 2 C s 10 0.081886 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895457D-01
MO Center= -2.6D-01, 6.8D-03, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341547 1 C s 64 -0.307508 3 C s
10 0.149852 1 C s 2 -0.126139 1 C s
68 -0.116535 3 C s 36 -0.111861 2 C px
60 0.110522 3 C s 89 0.086311 4 H s
1 -0.084160 1 C s 32 -0.080124 2 C px
Vector 6 Occ=2.000000D+00 E=-5.573837D-01
MO Center= 3.8D-01, -7.6D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301450 2 C s 64 -0.232964 3 C s
119 0.139086 7 H s 39 0.133911 2 C s
6 -0.129445 1 C s 129 -0.116480 8 H s
66 0.115429 3 C py 118 0.114346 7 H s
68 -0.110138 3 C s 31 -0.101865 2 C s
Vector 7 Occ=2.000000D+00 E=-4.706269D-01
MO Center= 4.8D-01, -2.4D-02, 8.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205975 3 C px 139 0.173458 9 H s
37 0.161192 2 C py 61 0.151974 3 C px
138 0.125490 9 H s 119 0.122733 7 H s
8 0.121413 1 C py 33 0.119035 2 C py
89 0.112284 4 H s 69 0.097926 3 C px
Vector 8 Occ=2.000000D+00 E=-4.271950D-01
MO Center= 9.0D-03, -3.2D-01, 1.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223549 3 C py 129 -0.180896 8 H s
36 0.172235 2 C px 62 0.164310 3 C py
7 -0.151568 1 C px 37 -0.124365 2 C py
128 -0.124337 8 H s 32 0.120879 2 C px
8 -0.114397 1 C py 70 0.113892 3 C py
Vector 9 Occ=2.000000D+00 E=-4.200555D-01
MO Center= -1.1D+00, 2.7D-01, -2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.271491 1 C pz 109 -0.212907 6 H s
5 0.194120 1 C pz 13 0.164498 1 C pz
108 -0.150628 6 H s 99 0.146127 5 H s
38 0.108375 2 C pz 98 0.102006 5 H s
89 0.095951 4 H s 110 -0.090264 6 H s
Vector 10 Occ=2.000000D+00 E=-3.750235D-01
MO Center= -5.4D-01, 2.7D-01, 7.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.223178 1 C py 89 0.199574 4 H s
4 0.159703 1 C py 65 -0.158543 3 C px
12 0.149623 1 C py 88 0.143274 4 H s
99 -0.139539 5 H s 139 -0.124429 9 H s
37 -0.118354 2 C py 61 -0.116025 3 C px
Vector 11 Occ=2.000000D+00 E=-3.482284D-01
MO Center= 2.9D-01, -1.9D-03, 5.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.183171 7 H s 7 0.171133 1 C px
36 -0.163992 2 C px 129 -0.142266 8 H s
37 -0.134547 2 C py 118 -0.133682 7 H s
139 0.130880 9 H s 3 0.118197 1 C px
66 0.113330 3 C py 32 -0.112757 2 C px
Vector 12 Occ=2.000000D+00 E=-2.623634D-01
MO Center= 5.3D-01, -2.0D-01, 3.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274653 3 C pz 38 0.253656 2 C pz
71 0.234857 3 C pz 42 0.213394 2 C pz
63 0.183026 3 C pz 34 0.168033 2 C pz
109 0.103432 6 H s 110 0.092553 6 H s
9 -0.082031 1 C pz 108 0.068302 6 H s
Vector 13 Occ=0.000000D+00 E=-4.590989D-03
MO Center= -1.7D-01, 7.4D-02, 4.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.879357 1 C s 43 -3.025895 2 C s
72 2.363299 3 C s 101 -1.168484 5 H s
121 -1.173531 7 H s 44 1.118829 2 C px
45 1.108178 2 C py 91 -0.815431 4 H s
131 -0.779483 8 H s 75 -0.511834 3 C pz
Vector 14 Occ=0.000000D+00 E=-4.399101D-03
MO Center= 2.1D-02, 2.8D-02, -4.7D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.805167 1 C s 43 -2.191570 2 C s
44 1.316359 2 C px 72 1.253088 3 C s
111 -1.201715 6 H s 121 -0.941454 7 H s
131 -0.768080 8 H s 91 -0.675653 4 H s
15 0.537734 1 C px 45 0.521209 2 C py
Vector 15 Occ=0.000000D+00 E= 1.532391D-02
MO Center= 5.1D-01, 4.4D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.222664 1 C s 121 2.504362 7 H s
72 -2.372490 3 C s 141 1.688017 9 H s
101 -1.373460 5 H s 43 -1.333789 2 C s
45 -1.294387 2 C py 111 -0.990628 6 H s
91 -0.607400 4 H s 131 -0.571735 8 H s
Vector 16 Occ=0.000000D+00 E= 1.739082D-02
MO Center= 4.5D-01, -7.4D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.870363 3 C s 131 -2.382312 8 H s
43 -2.332346 2 C s 91 1.616095 4 H s
141 -1.395199 9 H s 121 1.214485 7 H s
15 0.533258 1 C px 74 -0.502767 3 C py
16 -0.383440 1 C py 44 0.358593 2 C px
Vector 17 Occ=0.000000D+00 E= 3.646686D-02
MO Center= -1.3D+00, 5.0D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.421917 2 C s 72 -5.599071 3 C s
111 -4.081748 6 H s 91 2.604705 4 H s
101 1.754857 5 H s 17 -1.714237 1 C pz
45 -1.656212 2 C py 73 1.651013 3 C px
14 -1.511874 1 C s 46 0.834444 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.554371D-02
MO Center= 8.6D-01, -2.9D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.977125 9 H s 43 4.999059 2 C s
131 -4.957070 8 H s 121 -4.920791 7 H s
73 -3.608306 3 C px 44 3.365774 2 C px
74 -2.983119 3 C py 72 -2.456759 3 C s
45 1.972641 2 C py 91 1.363730 4 H s
Vector 19 Occ=0.000000D+00 E= 5.425598D-02
MO Center= -9.9D-01, -4.0D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.304649 5 H s 91 -3.622317 4 H s
43 -3.493005 2 C s 131 -3.387558 8 H s
72 2.254455 3 C s 73 -1.683738 3 C px
141 1.597122 9 H s 16 1.581822 1 C py
14 1.452458 1 C s 44 1.203089 2 C px
Vector 20 Occ=0.000000D+00 E= 7.990394D-02
MO Center= -8.5D-01, 2.0D-02, 6.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.765688 1 C s 44 2.954674 2 C px
15 2.795848 1 C px 72 -2.489694 3 C s
111 2.414284 6 H s 17 1.897020 1 C pz
131 -1.906399 8 H s 121 -1.733668 7 H s
74 -1.566565 3 C py 45 -1.285255 2 C py
Vector 21 Occ=0.000000D+00 E= 8.782832D-02
MO Center= 2.3D-01, -2.4D-01, -2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.536636 2 C s 72 -9.189917 3 C s
45 -4.410600 2 C py 14 -4.264599 1 C s
101 2.788014 5 H s 16 2.667225 1 C py
121 2.383954 7 H s 73 2.187778 3 C px
74 -1.999951 3 C py 91 -1.619598 4 H s
Vector 22 Occ=0.000000D+00 E= 8.958574D-02
MO Center= 2.2D-01, -2.5D-01, -4.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.757405 2 C s 72 -15.698449 3 C s
14 -13.222577 1 C s 45 -7.306364 2 C py
121 6.038576 7 H s 73 5.064220 3 C px
44 -4.091436 2 C px 15 -4.070775 1 C px
141 -3.008957 9 H s 91 -2.727147 4 H s
Vector 23 Occ=0.000000D+00 E= 1.047385D-01
MO Center= -4.0D-01, 1.0D+00, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.761468 2 C s 14 -12.027367 1 C s
72 -8.039543 3 C s 45 -4.033876 2 C py
73 3.833897 3 C px 15 -3.624991 1 C px
141 -3.359399 9 H s 101 -3.196473 5 H s
44 -3.116209 2 C px 121 3.012303 7 H s
Vector 24 Occ=0.000000D+00 E= 1.149470D-01
MO Center= 2.1D-01, 1.9D-01, 3.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.803295 1 C s 43 -7.726965 2 C s
44 6.105831 2 C px 72 -4.396560 3 C s
16 2.904670 1 C py 73 -2.771131 3 C px
45 -2.665731 2 C py 15 1.906814 1 C px
141 1.586437 9 H s 68 -1.407796 3 C s
Vector 25 Occ=0.000000D+00 E= 1.231493D-01
MO Center= -8.6D-01, 4.6D-01, -3.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.432076 1 C s 91 -3.374432 4 H s
44 3.075489 2 C px 101 -3.034669 5 H s
72 2.636829 3 C s 141 -2.516897 9 H s
111 -2.238242 6 H s 39 -1.342152 2 C s
74 -1.230309 3 C py 68 -1.183658 3 C s
Vector 26 Occ=0.000000D+00 E= 1.373751D-01
MO Center= 3.8D-01, 5.7D-01, 8.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.300517 1 C s 121 6.088485 7 H s
72 -5.471212 3 C s 45 -4.317465 2 C py
43 -3.194025 2 C s 101 -2.927070 5 H s
131 -2.074986 8 H s 141 2.022822 9 H s
74 -1.764610 3 C py 39 1.555901 2 C s
Vector 27 Occ=0.000000D+00 E= 1.384757D-01
MO Center= 3.1D-01, -1.9D-01, -2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.164512 1 C s 72 -13.740331 3 C s
44 12.111853 2 C px 74 -6.544487 3 C py
15 6.321346 1 C px 43 -4.205590 2 C s
131 -3.841245 8 H s 17 3.657452 1 C pz
111 3.303372 6 H s 121 -2.439304 7 H s
Vector 28 Occ=0.000000D+00 E= 1.415045D-01
MO Center= 2.8D-01, -4.0D-01, 3.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.954696 3 C s 14 11.199628 1 C s
44 4.743521 2 C px 91 -4.325782 4 H s
141 3.864668 9 H s 131 2.752142 8 H s
111 2.716522 6 H s 17 2.452011 1 C pz
16 2.357681 1 C py 68 2.227233 3 C s
Vector 29 Occ=0.000000D+00 E= 1.459550D-01
MO Center= 5.2D-01, -8.6D-01, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.506400 1 C s 72 -14.353278 3 C s
44 13.205178 2 C px 74 -8.572389 3 C py
131 -7.329251 8 H s 15 6.308770 1 C px
101 4.996164 5 H s 45 -4.801189 2 C py
46 4.412580 2 C pz 16 3.338468 1 C py
Vector 30 Occ=0.000000D+00 E= 1.592663D-01
MO Center= 7.2D-01, -3.2D-01, 8.1D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.688210 3 C s 73 -11.174737 3 C px
14 -10.444062 1 C s 45 10.171446 2 C py
141 9.619324 9 H s 131 -7.820664 8 H s
121 -7.685491 7 H s 15 -3.619027 1 C px
111 3.078288 6 H s 74 -2.411903 3 C py
Vector 31 Occ=0.000000D+00 E= 1.661812D-01
MO Center= 1.2D-01, 2.0D-02, -4.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -41.959356 3 C s 43 38.256154 2 C s
44 10.635251 2 C px 74 -10.205351 3 C py
45 -8.410880 2 C py 111 -5.345752 6 H s
14 5.178045 1 C s 17 -4.142791 1 C pz
91 3.903542 4 H s 101 3.561407 5 H s
Vector 32 Occ=0.000000D+00 E= 1.811864D-01
MO Center= -1.1D+00, 3.4D-01, 4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.705029 3 C s 43 -6.690117 2 C s
45 6.536610 2 C py 101 -5.120992 5 H s
121 -4.565627 7 H s 74 3.767720 3 C py
131 3.506591 8 H s 91 3.205562 4 H s
16 -2.933606 1 C py 90 -2.216227 4 H s
Vector 33 Occ=0.000000D+00 E= 2.070026D-01
MO Center= -1.6D-01, -2.8D-01, 5.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.991067 3 C s 14 -17.051189 1 C s
44 -11.607879 2 C px 45 8.135493 2 C py
74 7.326333 3 C py 43 -6.395093 2 C s
15 -5.418566 1 C px 68 -3.280093 3 C s
130 2.802352 8 H s 91 -2.189810 4 H s
Vector 34 Occ=0.000000D+00 E= 2.150950D-01
MO Center= 4.4D-01, 2.1D-01, 1.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.894592 2 C s 14 -23.834232 1 C s
72 -15.570627 3 C s 44 -6.895830 2 C px
15 -6.700631 1 C px 45 -6.589935 2 C py
121 3.772787 7 H s 140 3.519579 9 H s
39 -3.308811 2 C s 141 2.972921 9 H s
Vector 35 Occ=0.000000D+00 E= 2.175731D-01
MO Center= -9.8D-02, 9.3D-02, -3.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.657391 2 C s 72 -42.396745 3 C s
14 -21.737186 1 C s 45 -12.631710 2 C py
73 8.981513 3 C px 15 -5.269952 1 C px
74 -5.155024 3 C py 121 4.329338 7 H s
44 -4.101093 2 C px 131 3.013871 8 H s
Vector 36 Occ=0.000000D+00 E= 2.571786D-01
MO Center= -4.7D-01, 2.1D-01, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.341336 1 C s 44 15.731816 2 C px
43 -12.991222 2 C s 72 -8.619958 3 C s
15 7.821455 1 C px 74 -6.349917 3 C py
121 -6.009989 7 H s 73 -5.510510 3 C px
131 -5.469937 8 H s 141 4.801529 9 H s
Vector 37 Occ=0.000000D+00 E= 2.887351D-01
MO Center= -1.0D+00, 3.2D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.250697 1 C s 43 -10.612231 2 C s
10 8.161670 1 C s 73 6.916156 3 C px
45 -6.539089 2 C py 39 -6.029635 2 C s
121 5.666086 7 H s 72 -5.633362 3 C s
141 -5.092212 9 H s 110 -5.030687 6 H s
Vector 38 Occ=0.000000D+00 E= 3.461958D-01
MO Center= 2.8D-01, -1.5D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.768093 1 C s 44 14.102181 2 C px
43 -13.932389 2 C s 73 -11.838657 3 C px
45 8.888623 2 C py 131 -7.603218 8 H s
121 -7.001215 7 H s 74 -6.957062 3 C py
141 6.925736 9 H s 72 6.451968 3 C s
Vector 39 Occ=0.000000D+00 E= 3.630602D-01
MO Center= 4.2D-01, -5.1D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.565622 3 C s 68 -9.240369 3 C s
39 7.936667 2 C s 43 -6.816411 2 C s
14 -6.379729 1 C s 44 -6.287381 2 C px
74 4.999752 3 C py 41 -4.371555 2 C py
70 -3.971651 3 C py 45 3.487557 2 C py
Vector 40 Occ=0.000000D+00 E= 4.082243D-01
MO Center= 2.9D-02, 2.0D-01, -1.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.674007 2 C s 72 -9.329122 3 C s
45 -5.935054 2 C py 68 -5.829834 3 C s
14 -3.602811 1 C s 121 3.124742 7 H s
73 2.637362 3 C px 64 2.352426 3 C s
100 -1.943907 5 H s 120 1.662566 7 H s
Vector 41 Occ=0.000000D+00 E= 4.305381D-01
MO Center= -2.1D-01, 2.9D-02, 9.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.115766 2 C s 14 -9.519028 1 C s
39 -5.517749 2 C s 10 -4.221408 1 C s
73 -4.219619 3 C px 141 3.832704 9 H s
130 -2.603295 8 H s 35 2.566923 2 C s
74 -2.534054 3 C py 72 -2.500231 3 C s
Vector 42 Occ=0.000000D+00 E= 4.378121D-01
MO Center= 8.4D-02, 2.0D-01, -3.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.930851 3 C s 43 -7.608079 2 C s
10 5.516146 1 C s 45 4.292612 2 C py
14 3.779321 1 C s 39 -3.531694 2 C s
74 3.246162 3 C py 121 -2.953257 7 H s
120 -2.672447 7 H s 90 -2.561520 4 H s
Vector 43 Occ=0.000000D+00 E= 4.591459D-01
MO Center= -1.0D+00, 4.6D-01, -1.6D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.872067 2 C s 72 -9.515201 3 C s
45 -5.009300 2 C py 68 -4.039995 3 C s
17 -3.483893 1 C pz 101 3.226820 5 H s
74 -3.079914 3 C py 44 2.570649 2 C px
16 2.281196 1 C py 111 -2.244515 6 H s
Vector 44 Occ=0.000000D+00 E= 4.789633D-01
MO Center= -2.6D-01, -3.4D-02, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.952594 2 C s 72 -4.211806 3 C s
39 -3.335957 2 C s 73 2.846220 3 C px
16 -2.686285 1 C py 91 2.265583 4 H s
141 -1.964491 9 H s 74 -1.840793 3 C py
17 -1.453654 1 C pz 111 -1.385256 6 H s
Vector 45 Occ=0.000000D+00 E= 5.024588D-01
MO Center= 3.5D-01, -4.1D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.451702 3 C s 43 21.616895 2 C s
45 -7.651744 2 C py 10 -6.980848 1 C s
14 -6.087478 1 C s 73 2.785649 3 C px
121 2.759539 7 H s 140 2.518099 9 H s
39 2.194353 2 C s 74 -2.123443 3 C py
Vector 46 Occ=0.000000D+00 E= 5.234266D-01
MO Center= -2.8D-02, -6.2D-02, -1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.671591 1 C s 43 -7.173257 2 C s
14 6.419242 1 C s 39 -4.219513 2 C s
6 -3.606283 1 C s 120 3.199068 7 H s
45 -2.674035 2 C py 130 -2.669623 8 H s
110 -2.333961 6 H s 27 -2.092815 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.296437D-01
MO Center= 5.4D-01, 1.3D-01, 7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.866873 2 C s 72 -4.834635 3 C s
14 -1.642009 1 C s 13 -1.590588 1 C pz
68 1.540774 3 C s 90 1.447016 4 H s
10 -1.197818 1 C s 73 1.201434 3 C px
120 -1.180346 7 H s 110 -1.086266 6 H s
Vector 48 Occ=0.000000D+00 E= 5.403644D-01
MO Center= 4.9D-01, -7.2D-01, 7.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.074125 3 C s 68 11.492638 3 C s
39 -7.358954 2 C s 43 6.875790 2 C s
10 6.137159 1 C s 64 -4.035809 3 C s
14 3.710600 1 C s 44 2.958121 2 C px
35 2.785467 2 C s 121 -2.290436 7 H s
Vector 49 Occ=0.000000D+00 E= 5.501495D-01
MO Center= -5.7D-01, 2.1D-01, -2.8D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.820437 1 C s 43 5.123537 2 C s
68 -4.388901 3 C s 72 -3.865184 3 C s
6 -3.495190 1 C s 140 2.729713 9 H s
110 -2.534683 6 H s 39 -2.272463 2 C s
24 -2.206775 1 C dxx 90 -2.172317 4 H s
Vector 50 Occ=0.000000D+00 E= 5.596590D-01
MO Center= 4.7D-01, 4.3D-01, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.928053 2 C s 39 -8.401096 2 C s
14 -6.586272 1 C s 72 -5.702550 3 C s
10 -3.534781 1 C s 120 2.825702 7 H s
73 2.484833 3 C px 44 -2.459677 2 C px
131 2.422256 8 H s 45 -2.073252 2 C py
Vector 51 Occ=0.000000D+00 E= 5.684564D-01
MO Center= -5.4D-01, 3.5D-01, 2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.603250 1 C s 68 7.719955 3 C s
72 -5.689313 3 C s 44 5.545952 2 C px
90 -3.191360 4 H s 91 3.084169 4 H s
12 2.938139 1 C py 39 -2.804703 2 C s
15 2.370145 1 C px 121 -2.316661 7 H s
Vector 52 Occ=0.000000D+00 E= 5.771424D-01
MO Center= -1.0D+00, -2.6D-01, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.846588 2 C s 72 -8.513832 3 C s
10 -6.798044 1 C s 100 3.744878 5 H s
14 -3.611733 1 C s 13 -3.018688 1 C pz
68 2.980758 3 C s 101 -2.884446 5 H s
45 -2.589963 2 C py 39 -2.370597 2 C s
Vector 53 Occ=0.000000D+00 E= 5.990149D-01
MO Center= -4.9D-02, -2.4D-02, -4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.882956 2 C s 39 -11.906034 2 C s
72 -10.188185 3 C s 14 -7.483222 1 C s
10 6.514484 1 C s 44 -4.352419 2 C px
15 -3.522945 1 C px 45 -3.482685 2 C py
11 3.000877 1 C px 68 2.933121 3 C s
Vector 54 Occ=0.000000D+00 E= 6.026816D-01
MO Center= 2.6D-01, 5.7D-02, 3.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.176695 2 C s 39 -8.942728 2 C s
72 -6.765314 3 C s 10 6.291658 1 C s
44 -3.398101 2 C px 45 -3.138979 2 C py
14 -2.734517 1 C s 40 2.366325 2 C px
15 -2.309022 1 C px 121 2.247871 7 H s
Vector 55 Occ=0.000000D+00 E= 6.423626D-01
MO Center= 4.5D-01, -2.5D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.817452 1 C s 39 -4.958640 2 C s
43 4.121044 2 C s 72 -3.560025 3 C s
110 -2.421773 6 H s 6 -1.969010 1 C s
35 1.528287 2 C s 13 -1.520289 1 C pz
14 1.309743 1 C s 27 -1.260031 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.773524D-01
MO Center= 1.8D-01, 8.7D-02, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.082772 1 C s 43 -8.760925 2 C s
39 5.726931 2 C s 10 -5.317630 1 C s
44 2.840924 2 C px 72 2.357911 3 C s
15 1.799295 1 C px 6 1.514178 1 C s
40 -1.289772 2 C px 68 -1.267524 3 C s
Vector 57 Occ=0.000000D+00 E= 6.873236D-01
MO Center= 9.4D-01, -2.6D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.793077 1 C s 43 -9.995220 2 C s
44 10.015576 2 C px 73 -9.487440 3 C px
45 7.789996 2 C py 72 6.462735 3 C s
120 -6.205667 7 H s 130 -5.963540 8 H s
121 -5.578561 7 H s 10 5.334259 1 C s
Vector 58 Occ=0.000000D+00 E= 7.009533D-01
MO Center= -7.0D-01, 1.4D-01, -1.6D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.185438 1 C s 43 -13.385107 2 C s
10 -6.775717 1 C s 44 6.574581 2 C px
15 4.774033 1 C px 39 4.728095 2 C s
11 -3.435423 1 C px 40 -3.421466 2 C px
72 -3.010211 3 C s 100 -3.002012 5 H s
Vector 59 Occ=0.000000D+00 E= 7.215700D-01
MO Center= 7.5D-01, -1.9D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.074692 3 C s 43 -19.111582 2 C s
68 -15.237447 3 C s 39 14.292741 2 C s
41 -6.344758 2 C py 74 6.305891 3 C py
70 -6.233515 3 C py 44 -6.020538 2 C px
45 5.710664 2 C py 40 5.144754 2 C px
Vector 60 Occ=0.000000D+00 E= 7.790111D-01
MO Center= 1.7D-01, -1.5D-01, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.320964 2 C px 69 -3.336669 3 C px
39 -2.692084 2 C s 73 2.461013 3 C px
44 -2.205620 2 C px 141 -2.169640 9 H s
131 2.069619 8 H s 41 2.010184 2 C py
121 1.990926 7 H s 139 1.888113 9 H s
Vector 61 Occ=0.000000D+00 E= 8.194871D-01
MO Center= -4.7D-01, 5.1D-01, -9.6D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.371725 1 C s 68 4.167351 3 C s
41 3.567656 2 C py 43 -3.537615 2 C s
72 -2.670946 3 C s 10 -2.650841 1 C s
45 -2.191401 2 C py 12 -1.716431 1 C py
119 -1.667236 7 H s 121 1.606147 7 H s
Vector 62 Occ=0.000000D+00 E= 8.777108D-01
MO Center= -7.6D-01, 1.2D-01, -6.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.151484 2 C s 14 1.972686 1 C s
72 -1.913614 3 C s 69 -1.831271 3 C px
40 1.589262 2 C px 41 1.441016 2 C py
10 -1.218582 1 C s 70 -1.014280 3 C py
73 0.946091 3 C px 129 -0.903213 8 H s
Vector 63 Occ=0.000000D+00 E= 9.169687D-01
MO Center= 1.1D+00, -1.0D+00, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.368450 3 C px 14 2.714049 1 C s
39 2.603322 2 C s 40 -2.005757 2 C px
70 1.943125 3 C py 44 1.824116 2 C px
43 -1.742989 2 C s 139 -1.703545 9 H s
73 -1.647914 3 C px 141 1.531153 9 H s
Vector 64 Occ=0.000000D+00 E= 9.367333D-01
MO Center= -5.1D-02, -8.1D-04, -6.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.186918 2 C s 10 -7.970913 1 C s
40 -4.326326 2 C px 41 -3.778705 2 C py
14 3.750505 1 C s 72 -3.683111 3 C s
11 -3.191751 1 C px 68 -2.952574 3 C s
69 2.698570 3 C px 35 -2.272475 2 C s
Vector 65 Occ=0.000000D+00 E= 9.499724D-01
MO Center= -2.9D-01, 2.3D-01, -8.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.340377 1 C s 39 -2.220089 2 C s
72 1.598219 3 C s 68 -1.587670 3 C s
40 1.478342 2 C px 41 -1.296670 2 C py
6 -1.177451 1 C s 42 -1.018948 2 C pz
27 -0.881006 1 C dyy 11 0.749096 1 C px
Vector 66 Occ=0.000000D+00 E= 9.790392D-01
MO Center= 2.9D-01, 1.6D-01, -2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.485031 1 C s 43 -3.113477 2 C s
40 -2.674298 2 C px 68 1.878282 3 C s
10 -1.813066 1 C s 44 1.656797 2 C px
39 1.536424 2 C s 11 -1.404956 1 C px
89 1.301392 4 H s 15 1.005168 1 C px
Vector 67 Occ=0.000000D+00 E= 1.013153D+00
MO Center= 7.6D-01, -7.0D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.538668 2 C s 10 -2.483716 1 C s
41 -1.672890 2 C py 71 -1.311593 3 C pz
137 1.222612 8 H pz 68 -1.204939 3 C s
42 1.106783 2 C pz 14 1.057122 1 C s
35 -0.967527 2 C s 12 0.939915 1 C py
Vector 68 Occ=0.000000D+00 E= 1.033837D+00
MO Center= -4.3D-02, 6.0D-02, -5.5D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.803117 3 C s 43 -5.114927 2 C s
39 3.914712 2 C s 41 -3.511846 2 C py
40 3.082970 2 C px 68 -3.061628 3 C s
45 2.175351 2 C py 12 1.883744 1 C py
10 1.808194 1 C s 35 -1.586870 2 C s
Vector 69 Occ=0.000000D+00 E= 1.088264D+00
MO Center= -4.9D-01, 5.8D-02, 2.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.193179 2 C s 68 -5.996792 3 C s
14 -5.366910 1 C s 72 -5.007723 3 C s
45 -2.708288 2 C py 35 2.232246 2 C s
70 -2.157663 3 C py 12 -1.739572 1 C py
40 1.663822 2 C px 53 1.551254 2 C dxx
Vector 70 Occ=0.000000D+00 E= 1.112494D+00
MO Center= -1.3D-01, -1.0D-02, 4.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.682616 2 C s 10 4.333120 1 C s
35 1.753702 2 C s 41 1.660505 2 C py
86 1.630827 3 C dyz 13 1.538467 1 C pz
6 -1.409201 1 C s 25 -1.246425 1 C dxy
14 1.230606 1 C s 42 -1.192679 2 C pz
Vector 71 Occ=0.000000D+00 E= 1.142528D+00
MO Center= -3.1D-01, 2.4D-02, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.473349 3 C s 13 3.049056 1 C pz
10 2.528257 1 C s 45 2.456475 2 C py
40 2.279921 2 C px 41 -2.137831 2 C py
70 -1.773329 3 C py 43 -1.737814 2 C s
64 -1.657601 3 C s 14 -1.456182 1 C s
Vector 72 Occ=0.000000D+00 E= 1.167203D+00
MO Center= -3.9D-01, 6.7D-02, -9.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.680199 1 C s 43 -4.760568 2 C s
41 2.941530 2 C py 12 -2.730654 1 C py
13 2.526120 1 C pz 44 2.506988 2 C px
70 1.989544 3 C py 99 -1.965115 5 H s
64 1.896048 3 C s 35 -1.745926 2 C s
Vector 73 Occ=0.000000D+00 E= 1.180496D+00
MO Center= -3.2D-01, 6.7D-02, -1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.263377 3 C s 10 5.135358 1 C s
43 -4.602409 2 C s 72 3.228982 3 C s
39 -3.172340 2 C s 40 2.764878 2 C px
12 -2.516210 1 C py 64 -2.370233 3 C s
14 2.238318 1 C s 45 1.700203 2 C py
Vector 74 Occ=0.000000D+00 E= 1.204576D+00
MO Center= -8.7D-01, 1.7D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.107451 3 C s 10 6.021306 1 C s
11 4.336895 1 C px 72 4.161890 3 C s
43 -3.617459 2 C s 64 3.437740 3 C s
35 -2.963789 2 C s 56 -2.629068 2 C dyy
82 2.345627 3 C dxx 85 2.315046 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.228559D+00
MO Center= 2.1D-02, 7.7D-02, -2.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.292380 2 C s 68 -4.135218 3 C s
10 3.612496 1 C s 69 2.021242 3 C px
72 -1.933014 3 C s 6 -1.670806 1 C s
35 1.678578 2 C s 29 -1.597914 1 C dzz
70 -1.605760 3 C py 41 -1.574998 2 C py
Vector 76 Occ=0.000000D+00 E= 1.287275D+00
MO Center= 5.2D-01, 1.4D-04, 8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.900685 3 C s 83 -1.602234 3 C dxy
53 -1.542272 2 C dxx 130 -1.548610 8 H s
72 -1.415769 3 C s 85 -1.400126 3 C dyy
11 1.328255 1 C px 129 1.318188 8 H s
10 1.306238 1 C s 35 -1.238105 2 C s
Vector 77 Occ=0.000000D+00 E= 1.309703D+00
MO Center= -2.2D-01, 3.4D-03, -7.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.852118 3 C s 10 -10.999969 1 C s
72 -9.794769 3 C s 43 7.554464 2 C s
40 -6.554955 2 C px 70 4.867699 3 C py
39 -4.725807 2 C s 41 3.960324 2 C py
11 -3.264720 1 C px 29 2.614967 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.324633D+00
MO Center= -2.9D-01, 3.5D-01, 3.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.676424 1 C s 40 4.034466 2 C px
39 -3.086667 2 C s 14 -1.972941 1 C s
27 -1.698508 1 C dyy 57 -1.274179 2 C dyz
86 -1.251186 3 C dyz 55 1.219522 2 C dxz
70 -1.224203 3 C py 13 1.162210 1 C pz
Vector 79 Occ=0.000000D+00 E= 1.362965D+00
MO Center= -3.3D-01, 2.8D-01, 7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.706993 2 C s 43 -4.562152 2 C s
10 -3.263640 1 C s 72 2.812958 3 C s
57 -2.099149 2 C dyz 82 -1.947940 3 C dxx
68 1.879301 3 C s 64 -1.790601 3 C s
90 1.727391 4 H s 40 -1.445218 2 C px
Vector 80 Occ=0.000000D+00 E= 1.387602D+00
MO Center= -1.3D-01, 1.7D-01, -2.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.266902 2 C s 43 -13.010479 2 C s
72 9.856314 3 C s 68 -9.416965 3 C s
41 -3.792529 2 C py 35 -3.356504 2 C s
58 -2.914801 2 C dzz 24 -2.765154 1 C dxx
70 -2.715867 3 C py 6 -2.532018 1 C s
Vector 81 Occ=0.000000D+00 E= 1.398559D+00
MO Center= -6.5D-01, 2.1D-01, -2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.650835 3 C s 43 -3.695731 2 C s
39 -2.354770 2 C s 13 2.265376 1 C pz
68 -2.203915 3 C s 27 2.148703 1 C dyy
45 2.150551 2 C py 6 2.116174 1 C s
24 1.952767 1 C dxx 40 1.920649 2 C px
Vector 82 Occ=0.000000D+00 E= 1.420296D+00
MO Center= 2.7D-01, 9.4D-02, -1.3D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.001160 2 C s 39 6.909053 2 C s
72 5.383616 3 C s 10 -3.247638 1 C s
89 -2.062699 4 H s 129 1.944940 8 H s
140 -1.873222 9 H s 83 -1.743595 3 C dxy
69 1.710704 3 C px 139 -1.679322 9 H s
Vector 83 Occ=0.000000D+00 E= 1.442060D+00
MO Center= -7.0D-01, 1.6D-01, 7.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.560795 2 C s 10 5.525470 1 C s
68 4.040136 3 C s 28 -3.927385 1 C dyz
72 -3.695235 3 C s 43 3.101697 2 C s
6 -2.806047 1 C s 109 2.774155 6 H s
99 -2.726259 5 H s 29 -2.655349 1 C dzz
Vector 84 Occ=0.000000D+00 E= 1.450898D+00
MO Center= 1.2D-01, 8.2D-02, 1.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.004665 2 C s 10 -4.500678 1 C s
41 -3.794285 2 C py 44 -3.645531 2 C px
29 3.006035 1 C dzz 68 -2.835217 3 C s
69 2.772364 3 C px 74 2.690001 3 C py
70 -2.575747 3 C py 43 -2.481433 2 C s
Vector 85 Occ=0.000000D+00 E= 1.482293D+00
MO Center= 4.1D-01, -2.8D-01, 3.4D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.295286 3 C s 10 9.422841 1 C s
39 -8.003051 2 C s 72 -6.224741 3 C s
85 -4.704306 3 C dyy 64 -4.318236 3 C s
35 3.854373 2 C s 6 -3.697184 1 C s
29 -3.177127 1 C dzz 82 -3.149365 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.508416D+00
MO Center= 5.2D-01, -9.7D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.277588 1 C s 68 7.897032 3 C s
44 5.938319 2 C px 43 -5.002644 2 C s
39 -4.290073 2 C s 130 -3.927492 8 H s
73 -2.904463 3 C px 129 -2.837599 8 H s
121 -2.764925 7 H s 10 2.716387 1 C s
Vector 87 Occ=0.000000D+00 E= 1.520597D+00
MO Center= 3.2D-03, 1.8D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.088882 2 C s 14 3.793327 1 C s
26 3.241827 1 C dxz 109 -3.107560 6 H s
43 -3.071819 2 C s 55 2.377202 2 C dxz
44 2.320203 2 C px 120 -2.063884 7 H s
117 -1.887300 6 H pz 73 -1.839584 3 C px
Vector 88 Occ=0.000000D+00 E= 1.534139D+00
MO Center= -1.4D-01, 1.9D-01, 7.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.622180 2 C s 14 10.676855 1 C s
39 8.454446 2 C s 10 6.475465 1 C s
72 5.060152 3 C s 44 4.625675 2 C px
73 -3.692664 3 C px 45 3.424935 2 C py
68 -3.059989 3 C s 120 -2.811637 7 H s
Vector 89 Occ=0.000000D+00 E= 1.545920D+00
MO Center= -2.7D-01, -1.6D-01, -3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.159339 1 C s 39 -4.900132 2 C s
14 4.239971 1 C s 73 2.646452 3 C px
100 -2.510678 5 H s 83 -2.427968 3 C dxy
110 -2.411526 6 H s 45 -2.329650 2 C py
70 2.198600 3 C py 129 2.117749 8 H s
Vector 90 Occ=0.000000D+00 E= 1.596203D+00
MO Center= -4.6D-01, 8.3D-02, -7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.022880 1 C s 14 5.772445 1 C s
10 -5.573775 1 C s 39 5.282701 2 C s
27 4.117481 1 C dyy 89 -3.912337 4 H s
68 -3.777468 3 C s 29 3.471008 1 C dzz
139 2.899590 9 H s 43 -2.738768 2 C s
Vector 91 Occ=0.000000D+00 E= 1.692310D+00
MO Center= -3.5D-01, 3.6D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.696584 1 C s 54 4.777458 2 C dxy
10 -4.510564 1 C s 6 4.145245 1 C s
68 3.861761 3 C s 25 3.752230 1 C dxy
72 -3.579627 3 C s 27 3.332625 1 C dyy
99 -3.012790 5 H s 24 2.667898 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.875676D+00
MO Center= 1.8D-01, -7.5D-02, -1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.243586 7 H s 56 -7.485147 2 C dyy
82 6.831460 3 C dxx 139 -6.608364 9 H s
54 -6.025996 2 C dxy 10 -5.247826 1 C s
35 -4.351556 2 C s 39 3.971107 2 C s
64 3.123241 3 C s 68 -2.967165 3 C s
Vector 93 Occ=0.000000D+00 E= 1.975333D+00
MO Center= 4.7D-01, -3.6D-02, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.606376 2 C dxx 129 6.442091 8 H s
64 -6.371387 3 C s 85 -5.939702 3 C dyy
43 5.909226 2 C s 6 -5.546800 1 C s
10 5.222964 1 C s 14 -5.186344 1 C s
82 -5.153624 3 C dxx 35 4.630201 2 C s
Vector 94 Occ=0.000000D+00 E= 2.631640D+00
MO Center= -8.8D-01, 2.4D-01, 1.3D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.499576 2 C s 89 -3.136963 4 H s
99 2.574730 5 H s 72 -2.541494 3 C s
119 2.012636 7 H s 12 1.968015 1 C py
68 -1.690926 3 C s 139 -1.601652 9 H s
14 -1.501984 1 C s 10 -1.442505 1 C s
Vector 95 Occ=0.000000D+00 E= 2.640850D+00
MO Center= -1.1D+00, 2.7D-01, -2.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.340887 2 C s 72 -4.155828 3 C s
39 -4.034898 2 C s 109 2.698856 6 H s
68 2.271963 3 C s 99 -1.916249 5 H s
13 1.888978 1 C pz 89 -1.813024 4 H s
10 1.594031 1 C s 17 -1.439706 1 C pz
Vector 96 Occ=0.000000D+00 E= 2.741606D+00
MO Center= 4.3D-01, -2.6D-01, 2.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.958037 7 H s 129 -3.834694 8 H s
10 -2.692510 1 C s 39 2.369180 2 C s
14 2.270924 1 C s 35 -1.997662 2 C s
64 1.924894 3 C s 56 -1.808877 2 C dyy
72 -1.401798 3 C s 82 1.393326 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.767521D+00
MO Center= 4.2D-01, 3.8D-02, 7.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.385940 4 H s 14 1.329116 1 C s
43 -1.252533 2 C s 38 -1.163041 2 C pz
67 -1.008826 3 C pz 68 0.992321 3 C s
34 0.925945 2 C pz 26 0.818511 1 C dxz
63 0.803360 3 C pz 12 -0.762933 1 C py
Vector 98 Occ=0.000000D+00 E= 2.826555D+00
MO Center= 1.1D+00, -2.3D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.562658 3 C s 139 4.569920 9 H s
43 -4.011762 2 C s 45 2.547404 2 C py
119 2.435444 7 H s 68 -2.224610 3 C s
39 2.073371 2 C s 41 -2.060784 2 C py
64 -2.034022 3 C s 129 1.908666 8 H s
Vector 99 Occ=0.000000D+00 E= 2.890053D+00
MO Center= 6.0D-01, -3.3D-01, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.456018 5 H s 43 -1.251041 2 C s
38 -1.230041 2 C pz 67 1.191477 3 C pz
72 1.131691 3 C s 14 0.885775 1 C s
63 -0.863062 3 C pz 34 0.842192 2 C pz
139 0.829689 9 H s 129 0.779877 8 H s
Vector 100 Occ=0.000000D+00 E= 2.972988D+00
MO Center= 4.7D-01, -1.2D-01, 5.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.520216 2 C s 69 3.290857 3 C px
41 -3.150816 2 C py 119 2.665545 7 H s
129 2.514969 8 H s 43 -2.359887 2 C s
40 -2.137378 2 C px 68 -2.129030 3 C s
139 -2.014364 9 H s 14 1.871533 1 C s
Vector 101 Occ=0.000000D+00 E= 3.017124D+00
MO Center= -8.0D-01, 7.3D-02, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.257142 1 C s 109 4.553160 6 H s
6 -4.515863 1 C s 89 4.299248 4 H s
99 3.958270 5 H s 64 -3.728200 3 C s
129 3.521401 8 H s 43 -3.115462 2 C s
139 2.782437 9 H s 35 2.618210 2 C s
Vector 102 Occ=0.000000D+00 E= 3.100738D+00
MO Center= -3.4D-02, -2.7D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.252492 5 H s 12 1.385047 1 C py
119 -1.171105 7 H s 35 1.028908 2 C s
64 -1.018560 3 C s 139 1.002675 9 H s
129 0.992126 8 H s 82 -0.974618 3 C dxx
51 -0.953034 2 C dyz 54 0.885641 2 C dxy
Vector 103 Occ=0.000000D+00 E= 3.151097D+00
MO Center= -7.1D-02, -9.7D-02, -2.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.548953 1 C s 43 2.077111 2 C s
39 -1.898304 2 C s 72 -1.802577 3 C s
40 1.730316 2 C px 119 -1.420391 7 H s
85 -1.280538 3 C dyy 109 1.182857 6 H s
35 1.170458 2 C s 89 -1.110511 4 H s
Vector 104 Occ=0.000000D+00 E= 3.160453D+00
MO Center= 1.3D-01, -6.8D-02, -8.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.603010 1 C s 53 1.965661 2 C dxx
119 -1.896452 7 H s 35 1.746693 2 C s
40 1.542225 2 C px 85 -1.530616 3 C dyy
70 -1.408079 3 C py 72 1.345719 3 C s
64 -1.190894 3 C s 43 -1.178441 2 C s
Vector 105 Occ=0.000000D+00 E= 3.172413D+00
MO Center= 3.3D-01, -3.1D-01, 3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.337625 6 H s 13 1.376349 1 C pz
26 -1.262979 1 C dxz 80 -0.955416 3 C dyz
9 0.828136 1 C pz 78 -0.814843 3 C dxz
10 -0.791384 1 C s 49 -0.760566 2 C dxz
29 -0.640237 1 C dzz 43 -0.627639 2 C s
Vector 106 Occ=0.000000D+00 E= 3.193186D+00
MO Center= 2.4D-01, 7.3D-03, 1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.042713 3 C s 64 -2.390629 3 C s
119 -2.370493 7 H s 10 2.169028 1 C s
139 1.888751 9 H s 69 -1.606043 3 C px
40 1.582431 2 C px 82 -1.572645 3 C dxx
89 -1.517184 4 H s 54 -1.295875 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.223102D+00
MO Center= -5.4D-01, 5.4D-02, -3.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.850607 3 C s 99 1.784140 5 H s
25 -1.221438 1 C dxy 28 1.074478 1 C dyz
26 1.025663 1 C dxz 43 -1.019278 2 C s
41 0.991774 2 C py 83 -0.938342 3 C dxy
39 -0.882977 2 C s 57 -0.882166 2 C dyz
Vector 108 Occ=0.000000D+00 E= 3.294734D+00
MO Center= 2.6D-02, 4.6D-02, -3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.857328 2 C px 68 1.739658 3 C s
10 1.597391 1 C s 119 -1.450816 7 H s
69 -1.437892 3 C px 83 -1.288134 3 C dxy
43 -1.197354 2 C s 41 1.049418 2 C py
85 -0.962288 3 C dyy 64 -0.935096 3 C s
Vector 109 Occ=0.000000D+00 E= 3.376510D+00
MO Center= 4.1D-01, 3.0D-01, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.573326 1 C s 39 -2.767561 2 C s
40 2.409329 2 C px 85 -1.910568 3 C dyy
129 1.792733 8 H s 53 1.637098 2 C dxx
35 1.558389 2 C s 120 -1.530888 7 H s
64 -1.382004 3 C s 45 1.357900 2 C py
Vector 110 Occ=0.000000D+00 E= 3.406694D+00
MO Center= -4.3D-02, -1.9D-01, 1.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.876100 1 C s 72 4.810034 3 C s
40 4.017475 2 C px 43 -3.662803 2 C s
68 -3.010153 3 C s 11 2.633178 1 C px
6 -1.669922 1 C s 70 -1.659796 3 C py
27 -1.547711 1 C dyy 45 1.468766 2 C py
Vector 111 Occ=0.000000D+00 E= 3.428455D+00
MO Center= 7.5D-02, 5.5D-02, -7.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.165383 3 C s 72 -3.118387 3 C s
10 -2.637952 1 C s 44 1.968654 2 C px
41 1.894644 2 C py 43 1.808742 2 C s
11 -1.569274 1 C px 89 -1.559328 4 H s
6 1.446014 1 C s 39 -1.436021 2 C s
Vector 112 Occ=0.000000D+00 E= 3.493354D+00
MO Center= -2.3D-01, -4.4D-02, 3.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.897952 9 H s 64 -1.875327 3 C s
39 1.658446 2 C s 68 -1.596853 3 C s
65 -1.570572 3 C px 82 -1.555745 3 C dxx
145 -1.516998 9 H px 25 1.506034 1 C dxy
41 -1.416275 2 C py 99 -1.238138 5 H s
Vector 113 Occ=0.000000D+00 E= 3.522375D+00
MO Center= -2.7D-01, 1.3D-01, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.061775 3 C s 99 -2.042776 5 H s
43 -2.011368 2 C s 89 -1.973608 4 H s
13 1.876862 1 C pz 27 1.626908 1 C dyy
129 1.615140 8 H s 9 1.508337 1 C pz
6 1.380614 1 C s 55 1.338359 2 C dxz
Vector 114 Occ=0.000000D+00 E= 3.569599D+00
MO Center= -4.4D-01, 1.1D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.421668 5 H s 68 -2.228071 3 C s
9 -2.054331 1 C pz 39 1.926059 2 C s
109 -1.667108 6 H s 26 1.635535 1 C dxz
12 1.267798 1 C py 129 -1.204610 8 H s
8 1.181222 1 C py 28 1.165323 1 C dyz
Vector 115 Occ=0.000000D+00 E= 3.598802D+00
MO Center= -5.5D-02, -3.7D-02, -4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.814422 6 H s 39 2.515065 2 C s
43 -2.418397 2 C s 66 -1.851685 3 C py
119 -1.809494 7 H s 129 -1.817210 8 H s
9 1.788562 1 C pz 35 1.506460 2 C s
89 -1.452437 4 H s 83 1.393811 3 C dxy
Vector 116 Occ=0.000000D+00 E= 3.628023D+00
MO Center= -5.5D-01, 2.6D-01, -1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.231374 4 H s 8 -2.671306 1 C py
12 -2.424658 1 C py 28 -2.317839 1 C dyz
14 2.196242 1 C s 99 -2.069118 5 H s
39 1.674984 2 C s 44 1.400034 2 C px
82 1.334629 3 C dxx 129 -1.285812 8 H s
Vector 117 Occ=0.000000D+00 E= 3.662100D+00
MO Center= -5.8D-02, 1.1D-02, -2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.595794 8 H s 64 4.228970 3 C s
85 3.702048 3 C dyy 53 -3.599342 2 C dxx
43 3.402573 2 C s 119 3.198341 7 H s
39 -3.138640 2 C s 14 -3.060671 1 C s
139 -2.783701 9 H s 82 2.639977 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.672405D+00
MO Center= 3.3D-01, -9.9D-02, 4.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.292914 3 C s 139 -1.971755 9 H s
82 1.831523 3 C dxx 39 -1.791478 2 C s
129 -1.680409 8 H s 99 -1.616791 5 H s
43 1.608718 2 C s 85 1.500411 3 C dyy
53 -1.236717 2 C dxx 57 1.193881 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.733333D+00
MO Center= -2.3D-01, 1.7D-01, -2.6D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.274876 2 C dxy 119 -3.097528 7 H s
37 2.150214 2 C py 25 1.745009 1 C dxy
28 1.559542 1 C dyz 43 1.524576 2 C s
72 -1.495421 3 C s 56 1.318616 2 C dyy
35 1.150193 2 C s 126 1.131750 7 H py
Vector 120 Occ=0.000000D+00 E= 3.777754D+00
MO Center= 1.5D-01, -7.5D-02, -5.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.650325 2 C dxy 68 3.021089 3 C s
83 -2.841808 3 C dxy 41 2.591220 2 C py
14 2.452640 1 C s 139 2.427422 9 H s
39 -2.300635 2 C s 70 2.248528 3 C py
44 2.138532 2 C px 37 1.978727 2 C py
Vector 121 Occ=0.000000D+00 E= 3.813527D+00
MO Center= -7.5D-01, 2.0D-01, -5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.821140 2 C s 56 2.791711 2 C dyy
119 -2.757728 7 H s 14 -2.079138 1 C s
129 -1.823085 8 H s 72 -1.647016 3 C s
35 1.621693 2 C s 6 1.460204 1 C s
39 -1.458802 2 C s 83 1.421711 3 C dxy
Vector 122 Occ=0.000000D+00 E= 3.835146D+00
MO Center= -6.2D-02, -7.4D-02, 4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.751205 9 H s 82 -3.354359 3 C dxx
119 -2.733300 7 H s 56 2.488583 2 C dyy
65 -1.941081 3 C px 54 1.873978 2 C dxy
64 -1.432005 3 C s 145 -1.336153 9 H px
6 1.299811 1 C s 109 -1.108236 6 H s
Vector 123 Occ=0.000000D+00 E= 3.937296D+00
MO Center= 9.7D-01, -3.1D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.026371 2 C s 72 -0.782280 3 C s
55 0.719325 2 C dxz 134 0.682189 8 H pz
124 0.663551 7 H pz 14 -0.658676 1 C s
144 0.630789 9 H pz 137 -0.588378 8 H pz
127 -0.572657 7 H pz 86 -0.527499 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.954211D+00
MO Center= 5.8D-01, -3.4D-01, 1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.341558 1 C s 10 1.196494 1 C s
43 -1.047048 2 C s 68 -1.015234 3 C s
53 0.822494 2 C dxx 6 -0.783635 1 C s
56 -0.785879 2 C dyy 143 0.769648 9 H py
65 -0.756174 3 C px 139 0.611556 9 H s
Vector 125 Occ=0.000000D+00 E= 3.965900D+00
MO Center= -9.4D-01, -4.6D-02, -2.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.413405 2 C s 68 -1.352692 3 C s
72 -1.147012 3 C s 112 0.745871 6 H px
26 -0.703281 1 C dxz 39 0.701076 2 C s
102 -0.622896 5 H px 9 0.618874 1 C pz
115 -0.582790 6 H px 28 -0.558071 1 C dyz
Vector 126 Occ=0.000000D+00 E= 3.996097D+00
MO Center= 9.7D-01, -9.2D-01, 1.7D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.876056 3 C dxz 78 0.864654 3 C dxz
144 -0.733767 9 H pz 134 0.686228 8 H pz
147 0.669968 9 H pz 137 -0.613840 8 H pz
86 -0.570514 3 C dyz 80 0.563441 3 C dyz
54 -0.446760 2 C dxy 72 0.386871 3 C s
Vector 127 Occ=0.000000D+00 E= 4.009061D+00
MO Center= 7.0D-01, 2.6D-01, 6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.222658 2 C s 72 -1.110922 3 C s
124 0.862802 7 H pz 127 -0.779000 7 H pz
57 0.734827 2 C dyz 51 -0.675100 2 C dyz
134 -0.514158 8 H pz 144 -0.481254 9 H pz
45 -0.477407 2 C py 42 0.447379 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.044165D+00
MO Center= -6.6D-01, 2.3D-01, -5.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.909910 1 C s 39 -2.858984 2 C s
68 1.977015 3 C s 72 -1.836304 3 C s
119 1.411114 7 H s 36 -1.340488 2 C px
139 -1.324456 9 H s 11 -1.316216 1 C px
7 -1.309050 1 C px 54 -1.291776 2 C dxy
Vector 129 Occ=0.000000D+00 E= 4.064250D+00
MO Center= -7.9D-01, 5.0D-01, 6.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.266297 3 C s 43 -3.691722 2 C s
45 2.046794 2 C py 54 -1.812530 2 C dxy
40 1.501185 2 C px 10 1.290225 1 C s
82 1.134297 3 C dxx 6 -1.119854 1 C s
73 -1.098739 3 C px 139 -1.033079 9 H s
Vector 130 Occ=0.000000D+00 E= 4.113625D+00
MO Center= -1.1D+00, 5.8D-01, -8.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.090306 1 C s 13 0.931957 1 C pz
119 0.917614 7 H s 56 -0.891910 2 C dyy
35 -0.794767 2 C s 64 0.782574 3 C s
94 0.768382 4 H pz 39 0.760273 2 C s
43 -0.714953 2 C s 28 0.668344 1 C dyz
Vector 131 Occ=0.000000D+00 E= 4.125334D+00
MO Center= -4.5D-01, -2.7D-01, 3.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.336909 2 C s 10 -1.443631 1 C s
68 -1.285906 3 C s 40 -1.186397 2 C px
56 -1.127021 2 C dyy 35 -1.078406 2 C s
27 0.897147 1 C dyy 69 0.867077 3 C px
64 0.858956 3 C s 119 0.818650 7 H s
Vector 132 Occ=0.000000D+00 E= 4.159957D+00
MO Center= -2.9D-01, 9.9D-02, -3.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.035157 2 C s 119 2.043406 7 H s
56 -1.997564 2 C dyy 54 -1.556841 2 C dxy
10 -1.384165 1 C s 129 1.295117 8 H s
40 -1.190451 2 C px 83 -1.152232 3 C dxy
85 -1.130351 3 C dyy 12 1.074828 1 C py
Vector 133 Occ=0.000000D+00 E= 4.196773D+00
MO Center= -5.6D-01, 4.8D-01, -6.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.438696 1 C s 68 -2.803199 3 C s
40 1.978046 2 C px 11 1.665929 1 C px
41 -1.398667 2 C py 72 1.175873 3 C s
70 -1.107348 3 C py 54 0.792709 2 C dxy
105 -0.718059 5 H px 44 -0.702057 2 C px
Vector 134 Occ=0.000000D+00 E= 4.244933D+00
MO Center= 2.0D-01, 5.3D-03, -2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.891089 3 C s 39 5.484417 2 C s
72 2.514826 3 C s 41 -2.456155 2 C py
43 -2.332663 2 C s 64 2.335239 3 C s
35 -2.239995 2 C s 53 -2.065186 2 C dxx
70 -1.953967 3 C py 119 1.919267 7 H s
Vector 135 Occ=0.000000D+00 E= 4.435932D+00
MO Center= 1.7D-02, 6.4D-03, -1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.261002 2 C s 139 2.808246 9 H s
14 2.456290 1 C s 68 -2.394696 3 C s
43 -2.237415 2 C s 82 -2.099895 3 C dxx
119 -1.988279 7 H s 129 1.721565 8 H s
54 1.423964 2 C dxy 145 -1.262886 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641251D+00
MO Center= 7.1D-01, -3.5D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.262958 1 C s 43 -3.739878 2 C s
129 -2.386346 8 H s 68 2.231142 3 C s
53 -1.912833 2 C dxx 85 1.919105 3 C dyy
44 1.885404 2 C px 35 -1.777755 2 C s
139 -1.693322 9 H s 6 1.559348 1 C s
Vector 137 Occ=0.000000D+00 E= 4.905065D+00
MO Center= 5.8D-02, 3.3D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.090178 2 C dxx 6 1.945617 1 C s
139 -1.791059 9 H s 7 1.661447 1 C px
10 -1.666673 1 C s 24 1.588620 1 C dxx
36 1.445937 2 C px 64 1.364657 3 C s
82 1.344815 3 C dxx 35 -1.286128 2 C s
Vector 138 Occ=0.000000D+00 E= 5.060789D+00
MO Center= -2.4D-01, -4.6D-01, 1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.593376 2 C px 14 1.423515 1 C s
73 -1.188096 3 C px 130 -0.996212 8 H s
66 0.905493 3 C py 74 -0.858135 3 C py
140 0.855433 9 H s 99 -0.762812 5 H s
121 -0.734707 7 H s 22 -0.730393 1 C dyz
Vector 139 Occ=0.000000D+00 E= 5.082606D+00
MO Center= -1.2D+00, 4.3D-01, -4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.753150 2 C s 72 -2.540755 3 C s
9 1.320539 1 C pz 119 1.017434 7 H s
89 -0.983216 4 H s 109 0.947602 6 H s
114 0.939711 6 H pz 45 -0.885166 2 C py
39 -0.822930 2 C s 73 0.809643 3 C px
Vector 140 Occ=0.000000D+00 E= 5.141563D+00
MO Center= -4.9D-01, -8.0D-02, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.747944 2 C dxy 119 -1.932561 7 H s
66 1.465976 3 C py 8 1.269154 1 C py
44 1.241577 2 C px 82 -1.221532 3 C dxx
139 1.178080 9 H s 14 1.102479 1 C s
37 1.053926 2 C py 56 0.953361 2 C dyy
Vector 141 Occ=0.000000D+00 E= 5.191850D+00
MO Center= 9.1D-01, -4.7D-03, 9.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.328044 2 C py 66 2.031503 3 C py
43 -1.916749 2 C s 83 -1.910880 3 C dxy
65 -1.820145 3 C px 35 -1.539138 2 C s
39 1.367899 2 C s 56 -1.346836 2 C dyy
48 1.271300 2 C dxy 54 1.273506 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.650772D+00
MO Center= 6.9D-01, -2.1D-01, 8.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.335837 3 C s 39 4.632724 2 C s
35 4.483805 2 C s 43 -4.361361 2 C s
68 3.441885 3 C s 14 2.758386 1 C s
76 -2.283632 3 C dxx 79 -2.257067 3 C dyy
81 -2.261756 3 C dzz 47 -2.229550 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811348D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.026156 1 C s 6 6.616460 1 C s
21 -3.156060 1 C dyy 23 -3.166272 1 C dzz
18 -3.124890 1 C dxx 27 -2.507840 1 C dyy
29 -2.417644 1 C dzz 24 -2.397069 1 C dxx
43 -2.327419 2 C s 2 -1.791343 1 C s
Vector 144 Occ=0.000000D+00 E= 8.951190D+00
MO Center= 6.2D-01, -1.6D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.797013 2 C s 68 -5.911557 3 C s
35 4.379691 2 C s 64 -4.286470 3 C s
72 3.346011 3 C s 43 -3.299073 2 C s
10 -2.439135 1 C s 50 -2.305747 2 C dyy
52 -2.294492 2 C dzz 47 -2.260837 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.462653D+01
MO Center= 6.7D-01, -2.4D-01, 8.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.134765 2 C s 39 5.016204 2 C s
64 4.960855 3 C s 68 4.628535 3 C s
35 3.532316 2 C s 14 3.276905 1 C s
60 -3.275948 3 C s 31 -2.887155 2 C s
53 -2.018433 2 C dxx 56 -1.992362 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531124D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.569946 1 C s 6 5.793055 1 C s
2 -4.444964 1 C s 27 -2.798703 1 C dyy
23 -2.727066 1 C dzz 21 -2.709420 1 C dyy
39 -2.722843 2 C s 18 -2.672807 1 C dxx
24 -2.645809 1 C dxx 29 -2.597681 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.562434D+01
MO Center= 6.4D-01, -1.4D-01, 7.2D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.142622 2 C s 68 -6.906998 3 C s
43 -4.894066 2 C s 72 4.482945 3 C s
35 4.179328 2 C s 64 -3.768574 3 C s
31 -3.389339 2 C s 60 3.063036 3 C s
53 -2.444821 2 C dxx 58 -2.312888 2 C dzz
center of mass
--------------
x = 0.05175805 y = -0.00262168 z = 0.00380686
moments of inertia (a.u.)
------------------
69.433674158494 59.603611664648 -19.187970581612
59.603611664648 165.277314461801 9.768398242491
-19.187970581612 9.768398242491 218.223532107180
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.139689 -0.069844 -0.069844 -0.000000
1 0 1 0 0.073611 0.036806 0.036806 0.000000
1 0 0 1 -0.023743 -0.011872 -0.011872 0.000000
2 2 0 0 -14.618913 -58.045671 -58.045671 101.472429
2 1 1 0 0.034394 17.793152 17.793152 -35.551910
2 1 0 1 0.188806 -5.894476 -5.894476 11.977759
2 0 2 0 -14.274147 -28.808857 -28.808857 43.343567
2 0 1 1 -0.116124 2.997144 2.997144 -6.110412
2 0 0 2 -16.332280 -11.778430 -11.778430 7.224580
Task times cpu: 17.4s wall: 18.0s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17373396 0.38220250 -0.14524138
2 C 6.0000 0.31667104 0.35224150 0.00396063
3 C 6.0000 1.05051704 -0.74390150 0.15556163
4 H 1.0000 -1.59602696 1.29338650 0.28450863
5 H 1.0000 -1.63402796 -0.45582850 0.38455463
6 H 1.0000 -1.47225096 0.32662450 -1.19179938
7 H 1.0000 0.81614804 1.31641950 -0.00685637
8 H 1.0000 0.60073404 -1.72928550 0.17486263
9 H 1.0000 2.12469904 -0.69457150 0.26904463
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8641243975
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81269
13 Bend 2 1 6 111.53989
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12098
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 148.41780
24 Torsion 3 2 1 5 29.99782
25 Torsion 3 2 1 6 -90.51673
26 Torsion 4 1 2 7 -31.02417
27 Torsion 5 1 2 7 -149.44415
28 Torsion 6 1 2 7 90.04130
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17373396 0.38220250 -0.14524138
C 0.31667104 0.35224150 0.00396063
C 1.05051704 -0.74390150 0.15556163
H -1.59602696 1.29338650 0.28450863
H -1.63402796 -0.45582850 0.38455463
H -1.47225096 0.32662450 -1.19179938
H 0.81614804 1.31641950 -0.00685637
H 0.60073404 -1.72928550 0.17486263
H 2.12469904 -0.69457150 0.26904463
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 317.2
Time prior to 1st pass: 317.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9498220669 -1.89D+02 3.89D-04 8.11D-03 321.3
d= 0,ls=0.0,diis 2 -117.9513449278 -1.52D-03 5.60D-05 5.45D-05 325.5
d= 0,ls=0.0,diis 3 -117.9513608064 -1.59D-05 1.19D-05 1.59D-06 329.9
d= 0,ls=0.0,diis 4 -117.9513606420 1.64D-07 5.73D-06 3.15D-06 334.1
Total DFT energy = -117.951360642019
One electron energy = -297.147309124274
Coulomb energy = 126.841256747792
Exchange-Corr. energy = -18.509432663058
Nuclear repulsion energy = 70.864124397522
Numeric. integr. density = 23.999999622840
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017872D+01
MO Center= 3.2D-01, 3.5D-01, 4.1D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564823 2 C s 31 0.452877 2 C s
39 0.068517 2 C s 43 -0.049989 2 C s
35 0.030093 2 C s 72 0.027363 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016901D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452973 1 C s
10 0.058169 1 C s 6 0.035506 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016295D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564841 3 C s 60 0.452951 3 C s
68 0.058367 3 C s 64 0.036586 3 C s
Vector 4 Occ=2.000000D+00 E=-7.909395D-01
MO Center= 8.1D-02, 6.0D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343935 2 C s 64 0.256707 3 C s
6 0.253188 1 C s 39 0.137810 2 C s
31 -0.128634 2 C s 68 0.098250 3 C s
60 -0.096765 3 C s 2 -0.093403 1 C s
30 -0.086628 2 C s 10 0.081417 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895916D-01
MO Center= -2.6D-01, 7.5D-03, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341770 1 C s 64 -0.307339 3 C s
10 0.149709 1 C s 2 -0.126169 1 C s
68 -0.117033 3 C s 36 -0.111894 2 C px
60 0.110492 3 C s 89 0.085846 4 H s
1 -0.084180 1 C s 32 -0.080147 2 C px
Vector 6 Occ=2.000000D+00 E=-5.575148D-01
MO Center= 3.8D-01, -7.6D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301378 2 C s 64 -0.232855 3 C s
119 0.139432 7 H s 39 0.133771 2 C s
6 -0.129336 1 C s 129 -0.116517 8 H s
66 0.115368 3 C py 118 0.114368 7 H s
68 -0.110424 3 C s 31 -0.101856 2 C s
Vector 7 Occ=2.000000D+00 E=-4.707336D-01
MO Center= 4.8D-01, -3.5D-02, 8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206049 3 C px 139 0.173374 9 H s
37 0.160737 2 C py 61 0.152078 3 C px
138 0.125616 9 H s 119 0.122890 7 H s
8 0.121378 1 C py 33 0.118756 2 C py
89 0.107838 4 H s 69 0.098338 3 C px
Vector 8 Occ=2.000000D+00 E=-4.269795D-01
MO Center= 1.5D-02, -3.2D-01, 2.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224362 3 C py 129 -0.180909 8 H s
36 0.172949 2 C px 62 0.164930 3 C py
7 -0.152550 1 C px 37 -0.125381 2 C py
128 -0.124396 8 H s 32 0.121353 2 C px
70 0.114741 3 C py 8 -0.113385 1 C py
Vector 9 Occ=2.000000D+00 E=-4.201748D-01
MO Center= -1.1D+00, 3.2D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.272034 1 C pz 109 -0.215271 6 H s
5 0.194502 1 C pz 13 0.164412 1 C pz
108 -0.152347 6 H s 99 0.129946 5 H s
89 0.113448 4 H s 38 0.108034 2 C pz
110 -0.091598 6 H s 98 0.090578 5 H s
Vector 10 Occ=2.000000D+00 E=-3.748953D-01
MO Center= -5.5D-01, 2.4D-01, 7.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.224510 1 C py 89 0.192649 4 H s
4 0.160843 1 C py 65 -0.157907 3 C px
12 0.150158 1 C py 99 -0.150020 5 H s
88 0.138096 4 H s 139 -0.123884 9 H s
37 -0.118984 2 C py 61 -0.115441 3 C px
Vector 11 Occ=2.000000D+00 E=-3.485502D-01
MO Center= 2.9D-01, -1.1D-02, 5.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.182062 7 H s 7 0.171919 1 C px
36 -0.165111 2 C px 129 -0.142580 8 H s
37 -0.133756 2 C py 118 -0.133388 7 H s
139 0.131430 9 H s 3 0.118778 1 C px
32 -0.113475 2 C px 65 0.112536 3 C px
Vector 12 Occ=2.000000D+00 E=-2.626551D-01
MO Center= 5.4D-01, -2.0D-01, 3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274531 3 C pz 38 0.253677 2 C pz
71 0.234861 3 C pz 42 0.212764 2 C pz
63 0.183040 3 C pz 34 0.168044 2 C pz
109 0.104581 6 H s 110 0.093600 6 H s
9 -0.080913 1 C pz 108 0.068502 6 H s
Vector 13 Occ=0.000000D+00 E=-4.520066D-03
MO Center= -6.1D-01, 4.6D-01, 1.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.846007 1 C s 43 -3.724571 2 C s
72 2.611627 3 C s 44 1.715480 2 C px
121 -1.535589 7 H s 45 1.219600 2 C py
131 -1.078883 8 H s 91 -1.055245 4 H s
101 -1.022102 5 H s 111 -0.904098 6 H s
Vector 14 Occ=0.000000D+00 E=-3.506124D-03
MO Center= 4.8D-01, -3.5D-01, -7.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.819482 6 H s 14 -0.734562 1 C s
75 -0.735025 3 C pz 46 0.668801 2 C pz
72 0.618465 3 C s 101 -0.568784 5 H s
42 0.400064 2 C pz 44 -0.357090 2 C px
71 -0.349855 3 C pz 45 0.333391 2 C py
Vector 15 Occ=0.000000D+00 E= 1.537708D-02
MO Center= 5.2D-01, 4.2D-01, 7.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.170765 1 C s 121 2.448124 7 H s
72 -2.304870 3 C s 141 1.721552 9 H s
101 -1.413177 5 H s 43 -1.356188 2 C s
45 -1.226839 2 C py 111 -0.935345 6 H s
91 -0.609308 4 H s 131 -0.565588 8 H s
Vector 16 Occ=0.000000D+00 E= 1.744218D-02
MO Center= 4.6D-01, -8.1D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.260844 3 C s 43 -2.741298 2 C s
131 -2.432320 8 H s 91 1.524733 4 H s
141 -1.331311 9 H s 121 1.199578 7 H s
15 0.529786 1 C px 74 -0.458709 3 C py
44 0.351427 2 C px 16 -0.344846 1 C py
Vector 17 Occ=0.000000D+00 E= 3.583044D-02
MO Center= -1.3D+00, 7.0D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.351633 2 C s 72 -5.638743 3 C s
111 -4.077556 6 H s 91 2.730173 4 H s
17 -1.774089 1 C pz 45 -1.745804 2 C py
101 1.633528 5 H s 73 1.614781 3 C px
14 -1.423102 1 C s 46 0.821044 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.546625D-02
MO Center= 8.4D-01, -2.4D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.932131 9 H s 121 -4.975071 7 H s
131 -4.874538 8 H s 43 4.604823 2 C s
73 -3.630511 3 C px 44 3.306335 2 C px
74 -2.889071 3 C py 45 2.114221 2 C py
72 -2.066392 3 C s 91 1.431033 4 H s
Vector 19 Occ=0.000000D+00 E= 5.500564D-02
MO Center= -9.9D-01, -5.6D-01, 6.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.550465 5 H s 131 -3.499614 8 H s
91 -3.384406 4 H s 43 -2.162295 2 C s
141 1.686676 9 H s 16 1.571129 1 C py
73 -1.523787 3 C px 44 1.263706 2 C px
72 1.138149 3 C s 14 1.040368 1 C s
Vector 20 Occ=0.000000D+00 E= 7.990193D-02
MO Center= -7.9D-01, 9.7D-02, 6.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.855687 1 C s 43 -3.333977 2 C s
44 3.094912 2 C px 15 3.050338 1 C px
111 2.579527 6 H s 121 -2.483754 7 H s
17 2.101171 1 C pz 131 -2.010004 8 H s
74 -0.955065 3 C py 10 -0.818575 1 C s
Vector 21 Occ=0.000000D+00 E= 8.825131D-02
MO Center= 6.8D-02, -2.3D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.518248 2 C s 72 -10.226253 3 C s
45 -4.888396 2 C py 14 -4.200586 1 C s
16 2.993854 1 C py 101 2.847404 5 H s
121 2.456380 7 H s 73 2.339389 3 C px
74 -2.316995 3 C py 91 -1.894097 4 H s
Vector 22 Occ=0.000000D+00 E= 8.897354D-02
MO Center= 2.9D-01, -3.5D-01, -5.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.408157 2 C s 72 -14.658224 3 C s
14 -11.321061 1 C s 45 -6.810470 2 C py
121 5.377078 7 H s 73 4.516260 3 C px
15 -3.434168 1 C px 44 -3.362773 2 C px
91 -2.743018 4 H s 16 2.642976 1 C py
Vector 23 Occ=0.000000D+00 E= 1.031448D-01
MO Center= -3.9D-01, 1.0D+00, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.850825 2 C s 14 -13.670100 1 C s
72 -8.748780 3 C s 45 -4.374829 2 C py
73 4.387569 3 C px 15 -4.115135 1 C px
44 -3.864160 2 C px 141 -3.781260 9 H s
121 3.563553 7 H s 131 3.239926 8 H s
Vector 24 Occ=0.000000D+00 E= 1.147123D-01
MO Center= 2.7D-01, 1.3D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.581105 1 C s 43 -9.470793 2 C s
44 6.310322 2 C px 72 -3.327965 3 C s
73 -3.131112 3 C px 16 2.717072 1 C py
45 -2.103750 2 C py 15 2.001032 1 C px
141 1.760398 9 H s 68 -1.430847 3 C s
Vector 25 Occ=0.000000D+00 E= 1.229347D-01
MO Center= -8.5D-01, 4.8D-01, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.976064 1 C s 44 3.275109 2 C px
91 -3.274495 4 H s 101 -3.126433 5 H s
72 2.915028 3 C s 141 -2.434105 9 H s
111 -2.224678 6 H s 43 -1.687218 2 C s
39 -1.339442 2 C s 121 -1.260621 7 H s
Vector 26 Occ=0.000000D+00 E= 1.376094D-01
MO Center= 3.8D-01, 5.3D-01, 7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.407861 1 C s 121 6.091232 7 H s
45 -3.845196 2 C py 72 -3.384382 3 C s
43 -3.283094 2 C s 101 -2.915932 5 H s
131 -2.105376 8 H s 141 2.039517 9 H s
39 1.558607 2 C s 111 -1.463326 6 H s
Vector 27 Occ=0.000000D+00 E= 1.382461D-01
MO Center= 2.8D-01, -2.4D-01, -5.5D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.946046 1 C s 72 -15.127336 3 C s
44 12.842574 2 C px 74 -7.034794 3 C py
15 6.726023 1 C px 43 -4.614219 2 C s
131 -4.049907 8 H s 17 3.303564 1 C pz
111 3.115836 6 H s 16 -2.388872 1 C py
Vector 28 Occ=0.000000D+00 E= 1.421100D-01
MO Center= 2.8D-01, -4.2D-01, 4.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.918215 3 C s 14 -9.231556 1 C s
91 4.316832 4 H s 141 -3.664854 9 H s
44 -3.629246 2 C px 131 -2.917619 8 H s
111 -2.802685 6 H s 17 -2.531663 1 C pz
68 -2.208529 3 C s 16 -1.938938 1 C py
Vector 29 Occ=0.000000D+00 E= 1.464171D-01
MO Center= 4.9D-01, -9.6D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.226208 1 C s 44 11.430391 2 C px
72 -9.834194 3 C s 74 -7.556803 3 C py
131 -7.347399 8 H s 15 5.382629 1 C px
101 4.855653 5 H s 46 4.035759 2 C pz
45 -3.929880 2 C py 16 3.463711 1 C py
Vector 30 Occ=0.000000D+00 E= 1.593991D-01
MO Center= 6.3D-01, -1.4D-01, -2.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.785274 3 C s 14 -11.257841 1 C s
45 11.252473 2 C py 73 -11.078087 3 C px
141 9.352650 9 H s 121 -8.192546 7 H s
131 -7.086234 8 H s 15 -3.922704 1 C px
111 3.170334 6 H s 10 1.973259 1 C s
Vector 31 Occ=0.000000D+00 E= 1.653362D-01
MO Center= 1.7D-01, 3.3D-02, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.766753 3 C s 43 -38.899927 2 C s
44 -12.198523 2 C px 74 11.454755 3 C py
45 10.071222 2 C py 14 -6.944783 1 C s
111 5.375928 6 H s 101 -5.057551 5 H s
17 4.420476 1 C pz 131 3.684299 8 H s
Vector 32 Occ=0.000000D+00 E= 1.812315D-01
MO Center= -1.0D+00, 3.6D-01, 5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.947561 3 C s 45 5.423912 2 C py
101 -4.956486 5 H s 121 -4.262592 7 H s
131 3.876711 8 H s 43 -3.589096 2 C s
91 3.600329 4 H s 74 3.178416 3 C py
16 -3.038061 1 C py 90 -2.263720 4 H s
Vector 33 Occ=0.000000D+00 E= 2.079117D-01
MO Center= -8.8D-02, -3.2D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.943739 1 C s 72 -19.758891 3 C s
44 13.426207 2 C px 74 -7.153757 3 C py
45 -7.036557 2 C py 15 6.922868 1 C px
68 3.543779 3 C s 130 -2.925578 8 H s
131 -2.518598 8 H s 46 1.888168 2 C pz
Vector 34 Occ=0.000000D+00 E= 2.130334D-01
MO Center= -1.3D-02, 4.6D-01, -1.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.372709 1 C s 73 4.502089 3 C px
72 -4.041375 3 C s 141 -3.523123 9 H s
44 2.905629 2 C px 120 -2.859323 7 H s
15 2.682039 1 C px 140 -2.266862 9 H s
39 2.054824 2 C s 110 -2.033146 6 H s
Vector 35 Occ=0.000000D+00 E= 2.177535D-01
MO Center= 3.1D-01, -1.1D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.636738 2 C s 72 -48.137160 3 C s
14 -29.114154 1 C s 45 -15.638361 2 C py
73 7.760409 3 C px 15 -7.251778 1 C px
74 -6.425466 3 C py 121 5.792878 7 H s
44 -5.307054 2 C px 39 -3.631696 2 C s
Vector 36 Occ=0.000000D+00 E= 2.577379D-01
MO Center= -4.1D-01, 2.4D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.411294 1 C s 44 15.630870 2 C px
43 -11.133226 2 C s 72 -9.871572 3 C s
15 7.593188 1 C px 74 -6.464751 3 C py
121 -6.030594 7 H s 73 -5.386774 3 C px
131 -5.359256 8 H s 141 4.858291 9 H s
Vector 37 Occ=0.000000D+00 E= 2.864633D-01
MO Center= -1.1D+00, 3.0D-01, 2.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.819285 1 C s 10 8.221844 1 C s
72 -8.115013 3 C s 43 -7.871396 2 C s
73 7.084287 3 C px 45 -6.825903 2 C py
39 -6.012474 2 C s 121 5.392015 7 H s
110 -5.074894 6 H s 141 -4.946889 9 H s
Vector 38 Occ=0.000000D+00 E= 3.464526D-01
MO Center= 2.9D-01, -1.5D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.386028 1 C s 43 -14.700800 2 C s
44 13.835187 2 C px 73 -12.033181 3 C px
45 9.564999 2 C py 72 7.702993 3 C s
131 -7.500620 8 H s 121 -7.306790 7 H s
141 6.999404 9 H s 74 -6.678064 3 C py
Vector 39 Occ=0.000000D+00 E= 3.656297D-01
MO Center= 4.0D-01, -4.8D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.936578 3 C s 68 -9.201843 3 C s
39 7.884454 2 C s 14 -6.768792 1 C s
44 -6.290396 2 C px 43 -5.987258 2 C s
74 4.978096 3 C py 41 -4.313908 2 C py
70 -3.956685 3 C py 45 3.267221 2 C py
Vector 40 Occ=0.000000D+00 E= 4.069995D-01
MO Center= 4.7D-02, 1.3D-01, -1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.268128 2 C s 72 -8.395877 3 C s
68 -5.867411 3 C s 45 -5.505004 2 C py
14 -4.261133 1 C s 121 2.955232 7 H s
64 2.296147 3 C s 73 2.182216 3 C px
100 -1.854978 5 H s 44 -1.713975 2 C px
Vector 41 Occ=0.000000D+00 E= 4.307999D-01
MO Center= -2.6D-01, 6.8D-02, 9.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.326967 2 C s 14 -9.318716 1 C s
39 -5.649124 2 C s 73 -4.232161 3 C px
10 -4.016973 1 C s 141 3.757695 9 H s
35 2.578441 2 C s 130 -2.574621 8 H s
131 -2.388443 8 H s 74 -2.372430 3 C py
Vector 42 Occ=0.000000D+00 E= 4.387740D-01
MO Center= 5.1D-02, 1.9D-01, -3.9D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.203342 3 C s 43 -9.178107 2 C s
10 5.692821 1 C s 14 5.448408 1 C s
45 4.347737 2 C py 74 3.363078 3 C py
39 -2.967062 2 C s 121 -2.825809 7 H s
90 -2.725140 4 H s 120 -2.662427 7 H s
Vector 43 Occ=0.000000D+00 E= 4.613033D-01
MO Center= -9.6D-01, 4.0D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.770603 2 C s 72 -9.546762 3 C s
45 -5.223038 2 C py 68 -4.203205 3 C s
101 3.534397 5 H s 74 -3.390505 3 C py
17 -3.182805 1 C pz 44 3.113631 2 C px
16 2.902521 1 C py 131 -2.396782 8 H s
Vector 44 Occ=0.000000D+00 E= 4.761874D-01
MO Center= -2.3D-01, 2.0D-02, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.111610 2 C s 39 -4.032828 2 C s
16 -2.548747 1 C py 73 2.446800 3 C px
72 -2.222844 3 C s 91 2.064427 4 H s
141 -1.850497 9 H s 74 -1.645076 3 C py
17 -1.623740 1 C pz 120 -1.554734 7 H s
Vector 45 Occ=0.000000D+00 E= 5.058237D-01
MO Center= 2.9D-01, -3.7D-01, 9.4D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.213286 3 C s 43 22.625552 2 C s
10 -8.548133 1 C s 45 -7.313477 2 C py
14 -6.159922 1 C s 73 3.030889 3 C px
39 2.725453 2 C s 121 2.485946 7 H s
6 2.454471 1 C s 74 -2.300433 3 C py
Vector 46 Occ=0.000000D+00 E= 5.212424D-01
MO Center= -1.2D-01, -8.5D-02, -1.8D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.826026 1 C s 14 4.834678 1 C s
39 -4.316395 2 C s 6 -3.366514 1 C s
45 -3.313245 2 C py 120 2.884789 7 H s
72 -2.784043 3 C s 43 -2.661995 2 C s
110 -2.422081 6 H s 130 -2.373755 8 H s
Vector 47 Occ=0.000000D+00 E= 5.273623D-01
MO Center= 5.3D-01, 1.8D-01, 8.9D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.637850 2 C s 72 -3.528217 3 C s
68 2.067576 3 C s 90 1.513630 4 H s
14 -1.493538 1 C s 13 -1.483006 1 C pz
10 -1.379300 1 C s 120 -1.383426 7 H s
64 -1.087971 3 C s 110 -0.942255 6 H s
Vector 48 Occ=0.000000D+00 E= 5.394496D-01
MO Center= 4.6D-01, -6.7D-01, 5.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.050613 3 C s 68 11.266904 3 C s
39 -7.730618 2 C s 43 7.026960 2 C s
10 5.993521 1 C s 64 -3.872415 3 C s
14 3.385839 1 C s 44 3.046891 2 C px
35 2.831596 2 C s 121 -2.442200 7 H s
Vector 49 Occ=0.000000D+00 E= 5.499163D-01
MO Center= -4.2D-01, 2.0D-01, -2.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.079892 1 C s 43 7.384072 2 C s
72 -5.915289 3 C s 68 -4.652136 3 C s
6 -3.274401 1 C s 140 2.941854 9 H s
110 -2.498937 6 H s 39 -2.293115 2 C s
74 -2.125518 3 C py 90 -2.108466 4 H s
Vector 50 Occ=0.000000D+00 E= 5.598048D-01
MO Center= 3.5D-01, 4.3D-01, -2.7D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.087696 2 C s 39 -7.728854 2 C s
14 -7.265221 1 C s 72 -4.300449 3 C s
10 -3.721744 1 C s 44 -2.986538 2 C px
120 2.801948 7 H s 73 2.383240 3 C px
131 2.232722 8 H s 15 -2.064514 1 C px
Vector 51 Occ=0.000000D+00 E= 5.673646D-01
MO Center= -4.4D-01, 2.7D-01, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.570909 1 C s 68 7.269218 3 C s
72 -5.918405 3 C s 44 5.568714 2 C px
90 -3.064704 4 H s 91 2.954160 4 H s
12 2.549458 1 C py 15 2.460699 1 C px
74 -2.226164 3 C py 121 -2.230985 7 H s
Vector 52 Occ=0.000000D+00 E= 5.784407D-01
MO Center= -9.4D-01, -3.5D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.750560 2 C s 72 -10.046059 3 C s
10 -7.397864 1 C s 100 3.916223 5 H s
68 3.783082 3 C s 14 -3.300122 1 C s
45 -3.026919 2 C py 39 -2.770290 2 C s
101 -2.764573 5 H s 13 -2.665283 1 C pz
Vector 53 Occ=0.000000D+00 E= 5.988718D-01
MO Center= -6.0D-02, -2.3D-03, -4.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.545618 2 C s 39 -11.402936 2 C s
72 -10.352596 3 C s 14 -7.054334 1 C s
10 5.917717 1 C s 44 -3.876020 2 C px
45 -3.408147 2 C py 15 -3.305905 1 C px
68 3.003968 3 C s 11 2.817277 1 C px
Vector 54 Occ=0.000000D+00 E= 6.026731D-01
MO Center= 1.8D-01, 9.2D-02, 3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.252044 2 C s 39 -9.640434 2 C s
72 -8.447261 3 C s 10 6.440266 1 C s
45 -3.578932 2 C py 44 -3.433534 2 C px
14 -3.182420 1 C s 15 -2.524230 1 C px
40 2.485287 2 C px 11 2.388128 1 C px
Vector 55 Occ=0.000000D+00 E= 6.433472D-01
MO Center= 4.5D-01, -1.9D-01, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.308253 1 C s 39 -4.463720 2 C s
43 4.063130 2 C s 72 -3.526242 3 C s
110 -2.427738 6 H s 6 -1.847150 1 C s
13 -1.617918 1 C pz 35 1.408283 2 C s
14 1.311385 1 C s 27 -1.212686 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.761885D-01
MO Center= 2.9D-01, 2.2D-02, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.133286 1 C s 43 -7.450315 2 C s
39 5.140274 2 C s 10 -4.745293 1 C s
44 2.947011 2 C px 72 2.341858 3 C s
73 -1.560815 3 C px 15 1.464685 1 C px
6 1.430705 1 C s 45 1.339216 2 C py
Vector 57 Occ=0.000000D+00 E= 6.877941D-01
MO Center= 9.2D-01, -2.6D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.438727 1 C s 43 -10.690400 2 C s
44 9.978741 2 C px 73 -9.402085 3 C px
45 7.979356 2 C py 72 6.877085 3 C s
120 -6.188921 7 H s 130 -5.915318 8 H s
10 5.644736 1 C s 121 -5.622080 7 H s
Vector 58 Occ=0.000000D+00 E= 7.018247D-01
MO Center= -8.0D-01, 1.7D-01, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.459364 1 C s 43 -13.203823 2 C s
10 -7.642841 1 C s 44 6.505323 2 C px
39 5.005096 2 C s 15 4.847258 1 C px
40 -3.642765 2 C px 11 -3.605060 1 C px
72 -3.497392 3 C s 100 -2.960771 5 H s
Vector 59 Occ=0.000000D+00 E= 7.221941D-01
MO Center= 7.5D-01, -1.9D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.388644 3 C s 43 -19.508320 2 C s
68 -15.400307 3 C s 39 14.655143 2 C s
41 -6.488469 2 C py 74 6.401093 3 C py
70 -6.312530 3 C py 44 -6.025419 2 C px
45 5.971717 2 C py 40 5.159269 2 C px
Vector 60 Occ=0.000000D+00 E= 7.808269D-01
MO Center= 1.6D-01, -1.4D-01, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.558790 2 C s 69 3.385210 3 C px
40 -3.264042 2 C px 73 -2.601237 3 C px
41 -2.475958 2 C py 141 2.188282 9 H s
44 2.170743 2 C px 121 -2.134967 7 H s
131 -2.101114 8 H s 68 -2.044519 3 C s
Vector 61 Occ=0.000000D+00 E= 8.115201D-01
MO Center= -3.9D-01, 4.8D-01, 4.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.969063 1 C s 43 -3.976208 2 C s
68 3.821838 3 C s 41 3.479899 2 C py
72 -2.699260 3 C s 10 -2.644430 1 C s
45 -2.169840 2 C py 12 -1.800327 1 C py
119 -1.699276 7 H s 121 1.551787 7 H s
Vector 62 Occ=0.000000D+00 E= 8.753718D-01
MO Center= -8.3D-01, 1.2D-01, -9.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.001609 3 C px 40 1.883477 2 C px
14 1.633897 1 C s 39 1.632856 2 C s
72 -1.584713 3 C s 41 1.369316 2 C py
70 -1.050984 3 C py 129 -0.920438 8 H s
73 0.861697 3 C px 119 -0.865123 7 H s
Vector 63 Occ=0.000000D+00 E= 9.176821D-01
MO Center= 1.1D+00, -1.0D+00, 1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.710790 1 C s 69 3.414123 3 C px
39 2.676018 2 C s 40 -2.201697 2 C px
43 -2.084842 2 C s 44 2.025812 2 C px
70 1.979753 3 C py 139 -1.671737 9 H s
41 -1.557677 2 C py 73 -1.512537 3 C px
Vector 64 Occ=0.000000D+00 E= 9.381872D-01
MO Center= 5.8D-02, -2.1D-02, -6.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.164925 2 C s 10 -8.018550 1 C s
40 -4.384344 2 C px 72 -4.218863 3 C s
41 -3.217674 2 C py 11 -3.087355 1 C px
14 2.986778 1 C s 69 2.442225 3 C px
68 -2.374949 3 C s 45 -1.998318 2 C py
Vector 65 Occ=0.000000D+00 E= 9.544990D-01
MO Center= -2.3D-01, 7.7D-02, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.791154 1 C s 39 -2.790484 2 C s
40 2.467965 2 C px 68 -2.008442 3 C s
14 -1.852925 1 C s 72 1.831245 3 C s
11 1.278806 1 C px 43 1.284276 2 C s
41 -1.168870 2 C py 6 -0.875057 1 C s
Vector 66 Occ=0.000000D+00 E= 9.767865D-01
MO Center= 1.9D-01, 3.6D-01, -2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.251860 1 C s 43 -2.616274 2 C s
40 -2.244096 2 C px 68 1.654129 3 C s
44 1.511380 2 C px 89 1.411957 4 H s
11 -1.161620 1 C px 27 -1.133391 1 C dyy
6 -0.949625 1 C s 28 -0.942582 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013424D+00
MO Center= 8.1D-01, -7.3D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.401116 2 C s 10 -3.042218 1 C s
72 -1.495349 3 C s 71 -1.340422 3 C pz
40 -1.333643 2 C px 41 -1.271120 2 C py
137 1.233651 8 H pz 14 1.225277 1 C s
42 1.090640 2 C pz 35 -0.871887 2 C s
Vector 68 Occ=0.000000D+00 E= 1.039083D+00
MO Center= -9.5D-02, 5.0D-02, 3.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.790099 2 C s 72 5.178279 3 C s
43 -5.075344 2 C s 41 -3.989850 2 C py
68 -3.118886 3 C s 40 2.169337 2 C px
35 -2.092173 2 C s 45 1.982686 2 C py
12 1.921931 1 C py 58 -1.377639 2 C dzz
Vector 69 Occ=0.000000D+00 E= 1.090450D+00
MO Center= -5.8D-01, 6.4D-02, 2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.161696 2 C s 68 -5.439398 3 C s
14 -5.300204 1 C s 72 -5.252795 3 C s
45 -2.895945 2 C py 35 2.144147 2 C s
12 -2.031626 1 C py 70 -1.877228 3 C py
99 -1.520774 5 H s 40 1.475207 2 C px
Vector 70 Occ=0.000000D+00 E= 1.108742D+00
MO Center= -1.8D-01, -1.8D-02, 4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.847010 2 C s 10 4.779089 1 C s
35 1.962219 2 C s 13 1.612794 1 C pz
40 1.567011 2 C px 86 1.561915 3 C dyz
6 -1.499888 1 C s 41 1.463475 2 C py
89 -1.313844 4 H s 25 -1.247019 1 C dxy
Vector 71 Occ=0.000000D+00 E= 1.142059D+00
MO Center= -2.1D-01, -7.8D-02, 1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.740946 1 C pz 72 2.724593 3 C s
40 2.375115 2 C px 41 -2.334617 2 C py
10 2.301786 1 C s 45 2.240083 2 C py
14 -2.205058 1 C s 70 -2.172624 3 C py
64 -1.602632 3 C s 82 -1.391274 3 C dxx
Vector 72 Occ=0.000000D+00 E= 1.163890D+00
MO Center= -4.9D-01, 1.2D-01, -8.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.737878 1 C s 43 -5.430054 2 C s
41 2.910391 2 C py 12 -2.806531 1 C py
13 2.744346 1 C pz 44 2.491454 2 C px
70 2.040115 3 C py 72 2.037220 3 C s
99 -1.951379 5 H s 68 1.798732 3 C s
Vector 73 Occ=0.000000D+00 E= 1.187441D+00
MO Center= -2.4D-01, 4.9D-02, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.994052 1 C s 68 4.876565 3 C s
43 -4.332033 2 C s 72 3.524298 3 C s
39 -3.381575 2 C s 40 2.900292 2 C px
12 -2.340224 1 C py 64 -2.213091 3 C s
45 1.799393 2 C py 14 1.723247 1 C s
Vector 74 Occ=0.000000D+00 E= 1.199993D+00
MO Center= -9.0D-01, 2.3D-01, -9.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.915788 3 C s 10 -4.896072 1 C s
11 -4.098203 1 C px 72 -3.715103 3 C s
64 -3.594305 3 C s 43 3.293246 2 C s
35 2.986291 2 C s 56 2.619567 2 C dyy
82 -2.444967 3 C dxx 85 -2.369153 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.223891D+00
MO Center= 3.2D-02, 6.9D-02, -4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.211150 3 C s 43 4.044664 2 C s
10 3.361174 1 C s 69 2.124616 3 C px
72 -2.038787 3 C s 6 -1.620212 1 C s
29 -1.587392 1 C dzz 26 -1.562231 1 C dxz
41 -1.528162 2 C py 110 -1.485650 6 H s
Vector 76 Occ=0.000000D+00 E= 1.284719D+00
MO Center= 5.4D-01, 1.1D-02, 9.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.993242 3 C s 72 -1.630224 3 C s
85 -1.604333 3 C dyy 83 -1.588763 3 C dxy
130 -1.584573 8 H s 53 -1.519809 2 C dxx
64 -1.508615 3 C s 129 1.332504 8 H s
74 -1.198004 3 C py 35 -1.192006 2 C s
Vector 77 Occ=0.000000D+00 E= 1.308307D+00
MO Center= -2.4D-01, 3.6D-03, -7.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.564373 3 C s 10 -10.287063 1 C s
72 -9.398856 3 C s 43 7.070687 2 C s
40 -6.031828 2 C px 39 -4.731584 2 C s
70 4.489899 3 C py 41 3.709673 2 C py
11 -3.431425 1 C px 29 2.595663 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.319496D+00
MO Center= -3.2D-01, 4.5D-01, 5.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.550266 1 C s 40 4.951629 2 C px
68 -3.016643 3 C s 72 1.928268 3 C s
39 -1.886192 2 C s 70 -1.742980 3 C py
14 -1.708213 1 C s 27 -1.621981 1 C dyy
41 -1.559780 2 C py 43 -1.208626 2 C s
Vector 79 Occ=0.000000D+00 E= 1.370119D+00
MO Center= -3.5D-01, 2.6D-01, 8.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.947901 2 C s 43 -6.061773 2 C s
72 4.281732 3 C s 10 -2.466317 1 C s
57 -2.101312 2 C dyz 82 -1.802829 3 C dxx
41 -1.748992 2 C py 69 1.711708 3 C px
90 1.709121 4 H s 45 1.661606 2 C py
Vector 80 Occ=0.000000D+00 E= 1.388300D+00
MO Center= -1.6D-01, 1.8D-01, -2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.811261 2 C s 43 -12.928569 2 C s
72 9.499923 3 C s 68 -9.145704 3 C s
41 -3.777973 2 C py 35 -3.504866 2 C s
58 -3.071121 2 C dzz 24 -2.871581 1 C dxx
56 -2.683496 2 C dyy 6 -2.656905 1 C s
Vector 81 Occ=0.000000D+00 E= 1.402696D+00
MO Center= -5.3D-01, 1.7D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.583542 3 C s 43 -5.043655 2 C s
68 -3.118345 3 C s 45 2.365931 2 C py
13 2.261095 1 C pz 70 -2.033505 3 C py
83 1.999413 3 C dxy 40 1.833097 2 C px
99 -1.785177 5 H s 27 1.704193 1 C dyy
Vector 82 Occ=0.000000D+00 E= 1.417957D+00
MO Center= 2.7D-01, 8.5D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.109640 2 C s 39 -5.472649 2 C s
72 -4.771488 3 C s 10 3.836018 1 C s
140 1.884707 9 H s 129 -1.858290 8 H s
27 -1.783099 1 C dyy 89 1.766190 4 H s
68 -1.696753 3 C s 110 -1.658476 6 H s
Vector 83 Occ=0.000000D+00 E= 1.443191D+00
MO Center= -6.7D-01, 7.1D-02, 2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.939623 1 C s 39 -5.966004 2 C s
72 -4.437951 3 C s 68 4.134252 3 C s
28 -3.900863 1 C dyz 43 3.822350 2 C s
6 -2.865650 1 C s 89 2.852892 4 H s
29 -2.741947 1 C dzz 99 -2.723926 5 H s
Vector 84 Occ=0.000000D+00 E= 1.448760D+00
MO Center= -1.6D-02, 1.1D-01, 1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.120382 1 C s 39 -4.976361 2 C s
41 3.593029 2 C py 44 3.482688 2 C px
29 -3.262552 1 C dzz 68 3.198430 3 C s
69 -2.599456 3 C px 74 -2.541710 3 C py
70 2.511239 3 C py 109 2.478557 6 H s
Vector 85 Occ=0.000000D+00 E= 1.481313D+00
MO Center= 4.1D-01, -3.0D-01, 3.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.509241 3 C s 10 9.312173 1 C s
39 -7.597917 2 C s 72 -6.489105 3 C s
85 -4.736515 3 C dyy 64 -4.302731 3 C s
35 3.808399 2 C s 6 -3.558482 1 C s
82 -3.137735 3 C dxx 29 -2.909274 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.508341D+00
MO Center= 5.6D-01, -1.0D+00, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.187101 1 C s 68 7.847031 3 C s
44 5.982439 2 C px 43 -5.103331 2 C s
39 -4.132729 2 C s 130 -3.975277 8 H s
73 -2.989643 3 C px 129 -2.910684 8 H s
121 -2.792823 7 H s 45 2.604102 2 C py
Vector 87 Occ=0.000000D+00 E= 1.519850D+00
MO Center= 6.4D-02, 2.4D-01, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.353505 2 C s 14 3.680955 1 C s
26 3.269187 1 C dxz 43 -3.097327 2 C s
109 -3.085397 6 H s 44 2.467370 2 C px
55 2.381837 2 C dxz 120 -2.302858 7 H s
73 -2.033715 3 C px 117 -1.855166 6 H pz
Vector 88 Occ=0.000000D+00 E= 1.535734D+00
MO Center= -1.7D-01, 2.4D-01, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.712086 2 C s 14 10.757766 1 C s
39 8.642930 2 C s 10 6.301412 1 C s
72 5.307597 3 C s 44 4.594643 2 C px
73 -3.706261 3 C px 45 3.626783 2 C py
68 -3.407286 3 C s 120 -2.950276 7 H s
Vector 89 Occ=0.000000D+00 E= 1.545588D+00
MO Center= -2.2D-01, -2.1D-01, -2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.815444 1 C s 39 -4.544187 2 C s
14 4.072683 1 C s 83 -2.508376 3 C dxy
73 2.456726 3 C px 100 -2.418500 5 H s
110 -2.301148 6 H s 70 2.263642 3 C py
45 -2.163534 2 C py 129 2.166479 8 H s
Vector 90 Occ=0.000000D+00 E= 1.592098D+00
MO Center= -5.4D-01, 1.1D-01, -7.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.225632 1 C s 6 6.129116 1 C s
10 -5.442775 1 C s 27 4.177278 1 C dyy
39 4.182558 2 C s 89 -3.905307 4 H s
29 3.493564 1 C dzz 68 -2.889197 3 C s
139 2.723361 9 H s 24 2.658853 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.695662D+00
MO Center= -3.3D-01, 4.0D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.428624 1 C s 54 4.855238 2 C dxy
10 -4.528493 1 C s 6 3.984813 1 C s
25 3.867859 1 C dxy 27 3.249774 1 C dyy
68 3.245933 3 C s 99 -3.161307 5 H s
72 -3.043603 3 C s 56 -2.693000 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.870267D+00
MO Center= 1.8D-01, -5.4D-02, -1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -8.095153 7 H s 56 7.376509 2 C dyy
82 -6.752787 3 C dxx 139 6.553638 9 H s
54 5.874515 2 C dxy 10 5.466721 1 C s
35 4.227344 2 C s 39 -3.495509 2 C s
64 -3.043233 3 C s 72 2.631324 3 C s
Vector 93 Occ=0.000000D+00 E= 1.979185D+00
MO Center= 4.6D-01, -3.5D-02, 3.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.612263 2 C dxx 64 -6.416012 3 C s
129 6.429893 8 H s 43 5.914300 2 C s
85 -5.943550 3 C dyy 6 -5.653709 1 C s
10 5.361966 1 C s 14 -5.388568 1 C s
82 -5.220583 3 C dxx 35 4.670254 2 C s
Vector 94 Occ=0.000000D+00 E= 2.623291D+00
MO Center= -9.2D-01, 5.2D-01, -8.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.438717 2 C s 72 -4.242539 3 C s
89 -3.485846 4 H s 14 -1.656673 1 C s
12 1.638430 1 C py 45 -1.369260 2 C py
119 1.366128 7 H s 109 1.282524 6 H s
88 1.192750 4 H s 99 1.146015 5 H s
Vector 95 Occ=0.000000D+00 E= 2.649785D+00
MO Center= -1.1D+00, -6.9D-02, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.331805 2 C s 68 -3.100794 3 C s
99 3.106407 5 H s 43 -2.753657 2 C s
10 -2.436120 1 C s 109 -2.402249 6 H s
72 2.289508 3 C s 139 -2.071987 9 H s
82 2.009585 3 C dxx 35 -1.864149 2 C s
Vector 96 Occ=0.000000D+00 E= 2.746514D+00
MO Center= 5.0D-01, -2.5D-01, 4.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.153183 7 H s 129 -3.868875 8 H s
10 -2.441073 1 C s 39 2.431024 2 C s
35 -2.108971 2 C s 64 1.952449 3 C s
56 -1.925187 2 C dyy 14 1.692836 1 C s
82 1.383395 3 C dxx 41 -1.339098 2 C py
Vector 97 Occ=0.000000D+00 E= 2.766469D+00
MO Center= 3.9D-01, 4.6D-02, 8.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.488290 4 H s 43 -1.267241 2 C s
14 1.217289 1 C s 38 -1.145498 2 C pz
67 -1.000785 3 C pz 68 0.994734 3 C s
34 0.916064 2 C pz 12 -0.816750 1 C py
26 0.806316 1 C dxz 63 0.796417 3 C pz
Vector 98 Occ=0.000000D+00 E= 2.822351D+00
MO Center= 9.9D-01, -1.9D-01, 6.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.722234 3 C s 139 4.324460 9 H s
43 -3.739504 2 C s 45 2.592766 2 C py
119 2.452523 7 H s 68 -2.425662 3 C s
39 2.196191 2 C s 41 -2.094727 2 C py
129 1.983672 8 H s 64 -1.859361 3 C s
Vector 99 Occ=0.000000D+00 E= 2.891509D+00
MO Center= 6.3D-01, -3.3D-01, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.375868 5 H s 43 -1.355700 2 C s
38 -1.238307 2 C pz 72 1.236767 3 C s
67 1.188053 3 C pz 14 0.922517 1 C s
139 0.905505 9 H s 63 -0.861550 3 C pz
34 0.845095 2 C pz 129 0.762060 8 H s
Vector 100 Occ=0.000000D+00 E= 2.968214D+00
MO Center= 4.4D-01, -1.2D-01, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.304699 2 C s 69 3.142150 3 C px
41 -2.856334 2 C py 119 2.868106 7 H s
139 -2.775038 9 H s 68 -2.342876 3 C s
6 2.211131 1 C s 35 -2.199909 2 C s
99 -2.152144 5 H s 53 -1.834589 2 C dxx
Vector 101 Occ=0.000000D+00 E= 3.016765D+00
MO Center= -6.9D-01, 5.9D-02, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.523568 1 C s 89 4.237948 4 H s
109 4.213093 6 H s 6 -4.136374 1 C s
129 3.972525 8 H s 43 -3.870809 2 C s
64 -3.802921 3 C s 99 3.541654 5 H s
82 -2.685097 3 C dxx 85 -2.483178 3 C dyy
Vector 102 Occ=0.000000D+00 E= 3.102263D+00
MO Center= -5.4D-02, 1.7D-02, 6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.976316 5 H s 12 1.467597 1 C py
119 -1.108375 7 H s 89 -1.093752 4 H s
35 0.990054 2 C s 139 0.958126 9 H s
51 -0.945751 2 C dyz 54 0.924340 2 C dxy
10 0.909324 1 C s 82 -0.883945 3 C dxx
Vector 103 Occ=0.000000D+00 E= 3.156561D+00
MO Center= 1.4D-01, -1.8D-01, 2.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.902269 1 C s 40 1.962113 2 C px
39 -1.920104 2 C s 43 1.656796 2 C s
119 -1.410374 7 H s 70 -1.338489 3 C py
85 -1.291289 3 C dyy 35 1.227391 2 C s
72 -1.189948 3 C s 54 0.993959 2 C dxy
Vector 104 Occ=0.000000D+00 E= 3.158641D+00
MO Center= -1.9D-01, 5.1D-02, -7.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.157417 1 C s 53 1.764077 2 C dxx
72 1.715235 3 C s 109 -1.694068 6 H s
119 -1.624632 7 H s 43 -1.505129 2 C s
35 1.397870 2 C s 40 1.222169 2 C px
85 -1.183779 3 C dyy 64 -1.142641 3 C s
Vector 105 Occ=0.000000D+00 E= 3.171282D+00
MO Center= 4.7D-01, -3.8D-01, 6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.108834 6 H s 13 1.233512 1 C pz
26 -1.196052 1 C dxz 43 -1.162351 2 C s
72 1.031209 3 C s 80 -0.973625 3 C dyz
78 -0.846313 3 C dxz 10 -0.782730 1 C s
49 -0.780910 2 C dxz 9 0.727294 1 C pz
Vector 106 Occ=0.000000D+00 E= 3.193861D+00
MO Center= 1.6D-01, 3.2D-02, -9.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.852229 3 C s 10 2.455620 1 C s
119 -2.381996 7 H s 64 -2.218669 3 C s
40 1.800656 2 C px 139 1.734885 9 H s
69 -1.645208 3 C px 89 -1.554319 4 H s
41 1.339164 2 C py 82 -1.341369 3 C dxx
Vector 107 Occ=0.000000D+00 E= 3.225689D+00
MO Center= -5.0D-01, 4.9D-02, -1.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.233021 3 C s 99 1.793147 5 H s
25 -1.412216 1 C dxy 43 -1.336285 2 C s
14 1.132686 1 C s 41 1.138005 2 C py
28 1.037746 1 C dyz 83 -1.010539 3 C dxy
39 -0.999548 2 C s 69 -0.914911 3 C px
Vector 108 Occ=0.000000D+00 E= 3.283109D+00
MO Center= 2.5D-02, 1.7D-02, -3.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.941623 3 C s 40 1.813204 2 C px
10 1.550095 1 C s 69 -1.451002 3 C px
119 -1.371825 7 H s 83 -1.315607 3 C dxy
41 1.154161 2 C py 43 -1.075908 2 C s
26 1.012977 1 C dxz 85 -0.995571 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.378361D+00
MO Center= 4.2D-01, 2.9D-01, 1.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.896514 1 C s 39 -2.789709 2 C s
40 2.560726 2 C px 85 -1.873969 3 C dyy
129 1.777620 8 H s 53 1.641145 2 C dxx
35 1.568095 2 C s 120 -1.547877 7 H s
45 1.392276 2 C py 64 -1.297863 3 C s
Vector 110 Occ=0.000000D+00 E= 3.406240D+00
MO Center= -5.7D-02, -1.9D-01, 1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.882271 1 C s 72 4.982045 3 C s
40 4.055522 2 C px 43 -3.680362 2 C s
68 -3.211095 3 C s 11 2.717434 1 C px
6 -1.787276 1 C s 70 -1.709452 3 C py
27 -1.650349 1 C dyy 45 1.509339 2 C py
Vector 111 Occ=0.000000D+00 E= 3.431097D+00
MO Center= 1.6D-02, 1.0D-01, -1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.900831 3 C s 72 -2.854729 3 C s
44 2.019501 2 C px 41 1.953538 2 C py
10 -1.913475 1 C s 89 -1.721283 4 H s
39 -1.603524 2 C s 43 1.603492 2 C s
14 1.479118 1 C s 69 -1.387497 3 C px
Vector 112 Occ=0.000000D+00 E= 3.488468D+00
MO Center= -7.7D-02, -1.4D-01, 2.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.921509 9 H s 64 -1.926077 3 C s
65 -1.704585 3 C px 145 -1.591250 9 H px
82 -1.571648 3 C dxx 25 1.383017 1 C dxy
39 1.306558 2 C s 129 1.125476 8 H s
41 -1.113071 2 C py 85 -1.086968 3 C dyy
Vector 113 Occ=0.000000D+00 E= 3.520679D+00
MO Center= -2.9D-01, 1.5D-01, -3.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -2.080616 4 H s 99 -2.026027 5 H s
43 -1.928354 2 C s 13 1.910859 1 C pz
72 1.901784 3 C s 129 1.691796 8 H s
27 1.663144 1 C dyy 9 1.478302 1 C pz
55 1.409065 2 C dxz 6 1.400208 1 C s
Vector 114 Occ=0.000000D+00 E= 3.564851D+00
MO Center= -4.1D-01, 9.8D-02, -8.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.487640 5 H s 68 -2.178339 3 C s
9 -1.838932 1 C pz 39 1.765118 2 C s
26 1.588377 1 C dxz 129 -1.500483 8 H s
64 1.429012 3 C s 109 -1.422914 6 H s
12 1.378932 1 C py 8 1.361936 1 C py
Vector 115 Occ=0.000000D+00 E= 3.599607D+00
MO Center= -1.2D-01, -7.0D-03, -4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.930854 6 H s 39 2.570155 2 C s
43 -2.517749 2 C s 9 1.988095 1 C pz
66 -1.803863 3 C py 129 -1.792035 8 H s
119 -1.668928 7 H s 89 -1.529093 4 H s
35 1.400924 2 C s 83 1.344251 3 C dxy
Vector 116 Occ=0.000000D+00 E= 3.624174D+00
MO Center= -5.5D-01, 2.7D-01, -9.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.144142 4 H s 8 -2.631493 1 C py
12 -2.326387 1 C py 28 -2.245180 1 C dyz
99 -2.124973 5 H s 14 2.102309 1 C s
39 2.103472 2 C s 53 1.459470 2 C dxx
44 1.288602 2 C px 11 -1.163194 1 C px
Vector 117 Occ=0.000000D+00 E= 3.662139D+00
MO Center= -6.9D-02, -5.1D-04, -1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.713256 8 H s 64 4.450925 3 C s
85 3.764418 3 C dyy 43 3.586362 2 C s
53 -3.543530 2 C dxx 39 -3.335689 2 C s
139 -3.044882 9 H s 119 2.968686 7 H s
14 -2.949232 1 C s 82 2.878519 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.675179D+00
MO Center= 4.0D-01, -1.1D-01, 4.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.867688 2 C s 64 -1.857644 3 C s
99 1.654905 5 H s 139 1.606620 9 H s
82 -1.550170 3 C dxx 43 -1.523475 2 C s
57 -1.258945 2 C dyz 85 -1.160149 3 C dyy
55 1.150743 2 C dxz 129 1.152453 8 H s
Vector 119 Occ=0.000000D+00 E= 3.739766D+00
MO Center= -3.0D-01, 1.9D-01, 3.5D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.432309 2 C dxy 119 -2.896065 7 H s
37 2.106748 2 C py 25 1.755467 1 C dxy
28 1.600939 1 C dyz 72 -1.333376 3 C s
12 1.182802 1 C py 43 1.153828 2 C s
83 -1.151121 3 C dxy 126 1.069487 7 H py
Vector 120 Occ=0.000000D+00 E= 3.778916D+00
MO Center= 1.2D-01, -6.4D-02, 8.8D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.281332 2 C dxy 68 3.000637 3 C s
83 -2.867932 3 C dxy 14 2.787442 1 C s
41 2.624645 2 C py 139 2.394839 9 H s
44 2.340413 2 C px 70 2.151962 3 C py
39 -2.121748 2 C s 69 -1.905743 3 C px
Vector 121 Occ=0.000000D+00 E= 3.814678D+00
MO Center= -6.0D-01, 1.6D-01, -6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.322099 7 H s 56 3.113715 2 C dyy
43 2.811099 2 C s 14 -1.955760 1 C s
129 -1.870346 8 H s 35 1.815428 2 C s
72 -1.707412 3 C s 39 -1.697669 2 C s
6 1.556515 1 C s 82 -1.470902 3 C dxx
Vector 122 Occ=0.000000D+00 E= 3.834504D+00
MO Center= -1.7D-01, -9.2D-02, 3.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.816276 9 H s 82 -3.346246 3 C dxx
119 -2.679758 7 H s 56 2.256354 2 C dyy
65 -2.014588 3 C px 54 2.003563 2 C dxy
64 -1.422462 3 C s 145 -1.364965 9 H px
85 0.971500 3 C dyy 6 0.953541 1 C s
Vector 123 Occ=0.000000D+00 E= 3.937085D+00
MO Center= 9.7D-01, -3.1D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.138446 2 C s 72 -0.842955 3 C s
14 -0.754138 1 C s 55 0.718735 2 C dxz
134 0.679811 8 H pz 124 0.666086 7 H pz
144 0.635515 9 H pz 137 -0.586512 8 H pz
127 -0.570265 7 H pz 86 -0.531269 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.960759D+00
MO Center= 4.7D-01, -1.6D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.345112 3 C s 10 1.285045 1 C s
14 1.218996 1 C s 56 -0.937835 2 C dyy
6 -0.904734 1 C s 53 0.812556 2 C dxx
65 -0.772505 3 C px 143 0.758804 9 H py
39 0.732621 2 C s 72 -0.694303 3 C s
Vector 125 Occ=0.000000D+00 E= 3.968564D+00
MO Center= -7.6D-01, -1.9D-01, -2.6D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.878052 2 C s 72 -1.116610 3 C s
68 -1.071068 3 C s 112 0.722705 6 H px
14 -0.666137 1 C s 26 -0.597881 1 C dxz
102 -0.600667 5 H px 39 0.595313 2 C s
115 -0.564576 6 H px 83 0.511445 3 C dxy
Vector 126 Occ=0.000000D+00 E= 3.997215D+00
MO Center= 9.6D-01, -7.7D-01, 1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.895782 3 C dxz 78 0.872861 3 C dxz
144 -0.777909 9 H pz 147 0.714533 9 H pz
68 -0.575705 3 C s 134 0.576440 8 H pz
54 -0.544875 2 C dxy 137 -0.526468 8 H pz
86 -0.504101 3 C dyz 80 0.489862 3 C dyz
Vector 127 Occ=0.000000D+00 E= 4.007429D+00
MO Center= 5.7D-01, 1.7D-01, 8.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.192566 3 C s 43 1.184321 2 C s
124 0.838613 7 H pz 127 -0.735772 7 H pz
57 0.652275 2 C dyz 51 -0.627183 2 C dyz
134 -0.592796 8 H pz 45 -0.537585 2 C py
137 0.470642 8 H pz 42 0.390908 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.044266D+00
MO Center= -6.2D-01, 1.9D-01, -3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.833495 1 C s 39 -2.662869 2 C s
68 1.777479 3 C s 54 -1.574340 2 C dxy
72 -1.434145 3 C s 119 1.439730 7 H s
139 -1.410795 9 H s 43 -1.390473 2 C s
36 -1.269626 2 C px 7 -1.236186 1 C px
Vector 129 Occ=0.000000D+00 E= 4.053063D+00
MO Center= -6.9D-01, 4.8D-01, 5.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.500582 3 C s 43 -3.529053 2 C s
45 2.151078 2 C py 54 -1.672835 2 C dxy
40 1.650615 2 C px 39 1.318245 2 C s
10 1.303706 1 C s 73 -1.203425 3 C px
6 -1.145547 1 C s 89 1.056981 4 H s
Vector 130 Occ=0.000000D+00 E= 4.114987D+00
MO Center= -1.3D+00, 5.6D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.138637 1 C s 13 1.001320 1 C pz
43 -0.904311 2 C s 119 0.874110 7 H s
56 -0.802162 2 C dyy 94 0.756770 4 H pz
64 0.748137 3 C s 35 -0.681093 2 C s
97 -0.668564 4 H pz 82 0.579371 3 C dxx
Vector 131 Occ=0.000000D+00 E= 4.130682D+00
MO Center= -6.6D-01, -2.0D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.969171 2 C s 10 -1.145026 1 C s
68 -1.131907 3 C s 35 -0.992138 2 C s
56 -0.971061 2 C dyy 40 -0.964907 2 C px
64 0.944179 3 C s 43 -0.923831 2 C s
12 -0.785330 1 C py 72 0.766797 3 C s
Vector 132 Occ=0.000000D+00 E= 4.158673D+00
MO Center= 4.8D-02, 3.7D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.014809 2 C s 119 2.525754 7 H s
56 -2.420989 2 C dyy 10 -2.205317 1 C s
54 -1.699525 2 C dxy 35 -1.534610 2 C s
40 -1.497338 2 C px 82 1.304341 3 C dxx
14 1.283709 1 C s 43 -1.268132 2 C s
Vector 133 Occ=0.000000D+00 E= 4.189733D+00
MO Center= -7.3D-01, 3.1D-01, -8.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.018461 1 C s 68 -2.690414 3 C s
40 1.693188 2 C px 11 1.557122 1 C px
72 1.268061 3 C s 41 -1.197926 2 C py
70 -1.126232 3 C py 7 -0.786293 1 C px
105 -0.735396 5 H px 102 0.653095 5 H px
Vector 134 Occ=0.000000D+00 E= 4.240449D+00
MO Center= 2.8D-01, 1.9D-01, -1.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.830957 3 C s 39 -5.186814 2 C s
72 -2.506889 3 C s 41 2.482074 2 C py
64 -2.297813 3 C s 43 2.268625 2 C s
53 2.172803 2 C dxx 35 2.085494 2 C s
85 -2.024434 3 C dyy 70 1.932981 3 C py
Vector 135 Occ=0.000000D+00 E= 4.436533D+00
MO Center= 2.2D-02, 1.4D-02, -1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.268657 2 C s 139 2.779055 9 H s
14 2.613332 1 C s 68 -2.370354 3 C s
43 -2.243015 2 C s 82 -2.079980 3 C dxx
119 -2.016194 7 H s 129 1.736423 8 H s
54 1.395682 2 C dxy 145 -1.253215 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641452D+00
MO Center= 7.2D-01, -3.5D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.238701 1 C s 43 -3.746274 2 C s
129 -2.395312 8 H s 68 2.145402 3 C s
53 -1.937644 2 C dxx 85 1.942772 3 C dyy
44 1.878179 2 C px 35 -1.808519 2 C s
139 -1.715274 9 H s 6 1.596840 1 C s
Vector 137 Occ=0.000000D+00 E= 4.906302D+00
MO Center= 5.7D-02, 3.4D-01, -4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.111214 2 C dxx 6 2.009399 1 C s
139 -1.803778 9 H s 10 -1.743490 1 C s
7 1.665676 1 C px 24 1.620381 1 C dxx
36 1.463288 2 C px 64 1.371546 3 C s
82 1.353256 3 C dxx 35 -1.282135 2 C s
Vector 138 Occ=0.000000D+00 E= 5.060436D+00
MO Center= -4.8D-02, -5.3D-01, 1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.635334 2 C px 14 1.523652 1 C s
73 -1.264715 3 C px 130 -1.056318 8 H s
66 0.988853 3 C py 43 -0.944962 2 C s
140 0.894181 9 H s 74 -0.858151 3 C py
8 -0.766684 1 C py 121 -0.769709 7 H s
Vector 139 Occ=0.000000D+00 E= 5.079781D+00
MO Center= -1.3D+00, 5.5D-01, -4.1D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.416617 2 C s 72 -2.423577 3 C s
9 1.405611 1 C pz 109 0.999744 6 H s
89 -0.962507 4 H s 114 0.953053 6 H pz
20 -0.813649 1 C dxz 39 -0.731142 2 C s
45 -0.711955 2 C py 119 0.713296 7 H s
Vector 140 Occ=0.000000D+00 E= 5.150377D+00
MO Center= -5.5D-01, -1.5D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.951691 2 C dxy 119 -2.280171 7 H s
43 -1.608847 2 C s 66 1.584734 3 C py
139 1.401910 9 H s 82 -1.378225 3 C dxx
37 1.299676 2 C py 8 1.279849 1 C py
14 1.122061 1 C s 56 1.123534 2 C dyy
Vector 141 Occ=0.000000D+00 E= 5.192701D+00
MO Center= 9.1D-01, -3.5D-04, 9.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.236654 2 C py 66 1.928607 3 C py
83 -1.865716 3 C dxy 65 -1.803202 3 C px
43 -1.733792 2 C s 35 -1.595858 2 C s
56 -1.471017 2 C dyy 39 1.325617 2 C s
48 1.277611 2 C dxy 64 1.229007 3 C s
Vector 142 Occ=0.000000D+00 E= 8.651119D+00
MO Center= 6.9D-01, -2.1D-01, 8.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.342063 3 C s 39 4.644442 2 C s
35 4.480321 2 C s 43 -4.473943 2 C s
68 3.456386 3 C s 14 2.747964 1 C s
76 -2.285366 3 C dxx 79 -2.258080 3 C dyy
81 -2.262764 3 C dzz 47 -2.228564 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.810833D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.018068 1 C s 6 6.632823 1 C s
21 -3.158183 1 C dyy 23 -3.168649 1 C dzz
18 -3.126674 1 C dxx 27 -2.501999 1 C dyy
29 -2.412695 1 C dzz 24 -2.393715 1 C dxx
43 -2.255775 2 C s 2 -1.792662 1 C s
Vector 144 Occ=0.000000D+00 E= 8.950408D+00
MO Center= 6.2D-01, -1.6D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.779556 2 C s 68 -5.912795 3 C s
35 4.385789 2 C s 64 -4.285131 3 C s
72 3.400426 3 C s 43 -3.368338 2 C s
10 -2.372237 1 C s 50 -2.307502 2 C dyy
52 -2.296303 2 C dzz 47 -2.262686 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.462801D+01
MO Center= 6.7D-01, -2.5D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.241814 2 C s 39 4.994527 2 C s
64 4.983793 3 C s 68 4.667300 3 C s
35 3.512348 2 C s 60 -3.287891 3 C s
14 3.259581 1 C s 31 -2.871778 2 C s
53 -2.010996 2 C dxx 56 -1.985470 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.530969D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.559502 1 C s 6 5.778559 1 C s
2 -4.434563 1 C s 39 -2.898769 2 C s
27 -2.788861 1 C dyy 23 -2.720720 1 C dzz
21 -2.703154 1 C dyy 18 -2.665119 1 C dxx
24 -2.637176 1 C dxx 29 -2.592624 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.562028D+01
MO Center= 6.4D-01, -1.4D-01, 7.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.070724 2 C s 68 -6.866768 3 C s
43 -4.981844 2 C s 72 4.536120 3 C s
35 4.180680 2 C s 64 -3.750348 3 C s
31 -3.383305 2 C s 60 3.056040 3 C s
53 -2.454050 2 C dxx 58 -2.303351 2 C dzz
center of mass
--------------
x = 0.05175852 y = -0.00253035 z = 0.00382084
moments of inertia (a.u.)
------------------
69.426244801015 59.589711692650 -19.188156509510
59.589711692650 165.281360203168 9.778496361588
-19.188156509510 9.778496361588 218.212978043657
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138249 -0.069125 -0.069125 -0.000000
1 0 1 0 0.076601 0.038301 0.038301 0.000000
1 0 0 1 -0.024228 -0.012114 -0.012114 0.000000
2 2 0 0 -14.610112 -58.041498 -58.041498 101.472883
2 1 1 0 0.031521 17.784953 17.784953 -35.538385
2 1 0 1 0.189654 -5.894124 -5.894124 11.977903
2 0 2 0 -14.278053 -28.805359 -28.805359 43.332664
2 0 1 1 -0.119341 3.000554 3.000554 -6.120449
2 0 0 2 -16.333349 -11.780740 -11.780740 7.228131
Task times cpu: 17.7s wall: 17.9s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17373446 0.38231433 -0.14521417
2 C 6.0000 0.31667054 0.35235333 0.00398783
3 C 6.0000 1.05051654 -0.74378967 0.15558883
4 H 1.0000 -1.60457546 1.24913433 0.36101883
5 H 1.0000 -1.62739646 -0.50242967 0.30895483
6 H 1.0000 -1.47032346 0.41512933 -1.19328117
7 H 1.0000 0.81614754 1.31653133 -0.00682917
8 H 1.0000 0.60073354 -1.72917367 0.17488983
9 H 1.0000 2.12469854 -0.69445967 0.26907183
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8660991733
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22834
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62067
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12101
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 143.41780
24 Torsion 3 2 1 5 24.99781
25 Torsion 3 2 1 6 -95.51675
26 Torsion 4 1 2 7 -36.02417
27 Torsion 5 1 2 7 -154.44416
28 Torsion 6 1 2 7 85.04128
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17373446 0.38231433 -0.14521417
C 0.31667054 0.35235333 0.00398783
C 1.05051654 -0.74378967 0.15558883
H -1.60457546 1.24913433 0.36101883
H -1.62739646 -0.50242967 0.30895483
H -1.47032346 0.41512933 -1.19328117
H 0.81614754 1.31653133 -0.00682917
H 0.60073354 -1.72917367 0.17488983
H 2.12469854 -0.69445967 0.26907183
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 335.0
Time prior to 1st pass: 335.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9502400718 -1.89D+02 3.90D-04 8.11D-03 339.4
d= 0,ls=0.0,diis 2 -117.9517572506 -1.52D-03 5.51D-05 5.42D-05 343.5
d= 0,ls=0.0,diis 3 -117.9517729793 -1.57D-05 1.19D-05 1.60D-06 347.6
d= 0,ls=0.0,diis 4 -117.9517728035 1.76D-07 5.75D-06 3.25D-06 352.0
Total DFT energy = -117.951772803460
One electron energy = -297.149945169711
Coulomb energy = 126.841290585195
Exchange-Corr. energy = -18.509217392267
Nuclear repulsion energy = 70.866099173322
Numeric. integr. density = 24.000003774213
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017886D+01
MO Center= 3.2D-01, 3.5D-01, 4.1D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564824 2 C s 31 0.452876 2 C s
39 0.068430 2 C s 43 -0.051405 2 C s
35 0.030080 2 C s 72 0.028920 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016916D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452972 1 C s
10 0.058198 1 C s 6 0.035608 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016307D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564841 3 C s 60 0.452954 3 C s
68 0.058247 3 C s 64 0.036622 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910001D-01
MO Center= 8.1D-02, 6.0D-02, 3.8D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343936 2 C s 64 0.256718 3 C s
6 0.252931 1 C s 39 0.138196 2 C s
31 -0.128637 2 C s 68 0.098367 3 C s
60 -0.096780 3 C s 2 -0.093385 1 C s
30 -0.086630 2 C s 10 0.080916 1 C s
Vector 5 Occ=2.000000D+00 E=-6.896367D-01
MO Center= -2.6D-01, 8.3D-03, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342005 1 C s 64 -0.307166 3 C s
10 0.149498 1 C s 2 -0.126198 1 C s
68 -0.117513 3 C s 36 -0.111927 2 C px
60 0.110463 3 C s 89 0.085340 4 H s
1 -0.084199 1 C s 32 -0.080170 2 C px
Vector 6 Occ=2.000000D+00 E=-5.576466D-01
MO Center= 3.8D-01, -7.7D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301303 2 C s 64 -0.232750 3 C s
119 0.139753 7 H s 39 0.133607 2 C s
6 -0.129212 1 C s 129 -0.116571 8 H s
66 0.115305 3 C py 118 0.114394 7 H s
68 -0.110614 3 C s 31 -0.101846 2 C s
Vector 7 Occ=2.000000D+00 E=-4.708488D-01
MO Center= 4.8D-01, -4.6D-02, 8.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206100 3 C px 139 0.173259 9 H s
37 0.160288 2 C py 61 0.152157 3 C px
138 0.125729 9 H s 119 0.122970 7 H s
8 0.121425 1 C py 33 0.118470 2 C py
89 0.102827 4 H s 69 0.098609 3 C px
Vector 8 Occ=2.000000D+00 E=-4.267593D-01
MO Center= 2.4D-02, -3.4D-01, 3.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225456 3 C py 129 -0.181142 8 H s
36 0.173845 2 C px 62 0.165756 3 C py
7 -0.154100 1 C px 37 -0.126320 2 C py
128 -0.124610 8 H s 32 0.121956 2 C px
70 0.115820 3 C py 8 -0.112330 1 C py
Vector 9 Occ=2.000000D+00 E=-4.202579D-01
MO Center= -1.1D+00, 3.8D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.273047 1 C pz 109 -0.216857 6 H s
5 0.195212 1 C pz 13 0.164505 1 C pz
108 -0.153477 6 H s 89 0.130406 4 H s
99 0.111417 5 H s 38 0.107533 2 C pz
110 -0.092798 6 H s 88 0.091352 4 H s
Vector 10 Occ=2.000000D+00 E=-3.747995D-01
MO Center= -5.6D-01, 2.1D-01, 7.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.225818 1 C py 89 0.184563 4 H s
4 0.161971 1 C py 99 -0.159410 5 H s
65 -0.157206 3 C px 12 0.150694 1 C py
88 0.132072 4 H s 139 -0.123226 9 H s
37 -0.119768 2 C py 61 -0.114811 3 C px
Vector 11 Occ=2.000000D+00 E=-3.488754D-01
MO Center= 3.0D-01, -1.9D-02, 5.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.180946 7 H s 7 0.172797 1 C px
36 -0.166261 2 C px 129 -0.142941 8 H s
37 -0.132888 2 C py 118 -0.133052 7 H s
139 0.132062 9 H s 3 0.119422 1 C px
32 -0.114217 2 C px 65 0.113810 3 C px
Vector 12 Occ=2.000000D+00 E=-2.629387D-01
MO Center= 5.4D-01, -1.9D-01, 3.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274423 3 C pz 38 0.253682 2 C pz
71 0.234915 3 C pz 42 0.212162 2 C pz
63 0.183059 3 C pz 34 0.168043 2 C pz
109 0.104803 6 H s 110 0.093411 6 H s
9 -0.079814 1 C pz 108 0.068165 6 H s
Vector 13 Occ=0.000000D+00 E=-4.531190D-03
MO Center= -6.1D-01, 4.7D-01, -2.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.920343 1 C s 43 -3.696072 2 C s
72 2.550680 3 C s 44 1.752291 2 C px
121 -1.562344 7 H s 45 1.225960 2 C py
131 -1.072040 8 H s 91 -1.050370 4 H s
101 -0.998078 5 H s 111 -0.947695 6 H s
Vector 14 Occ=0.000000D+00 E=-2.499074D-03
MO Center= 5.0D-01, -3.5D-01, -3.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.817675 3 C s 111 0.767260 6 H s
75 -0.760241 3 C pz 46 0.698175 2 C pz
101 -0.574690 5 H s 43 -0.525830 2 C s
14 -0.423258 1 C s 45 0.419903 2 C py
42 0.407240 2 C pz 71 -0.351777 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.542422D-02
MO Center= 5.2D-01, 4.0D-01, 7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.128667 1 C s 121 2.393652 7 H s
72 -2.209502 3 C s 141 1.750872 9 H s
101 -1.457747 5 H s 43 -1.408253 2 C s
45 -1.152580 2 C py 111 -0.878239 6 H s
91 -0.610694 4 H s 131 -0.559975 8 H s
Vector 16 Occ=0.000000D+00 E= 1.747921D-02
MO Center= 4.6D-01, -8.7D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.672624 3 C s 43 -3.151804 2 C s
131 -2.476350 8 H s 91 1.433357 4 H s
141 -1.271986 9 H s 121 1.175162 7 H s
15 0.522576 1 C px 74 -0.409297 3 C py
111 0.392854 6 H s 44 0.335753 2 C px
Vector 17 Occ=0.000000D+00 E= 3.536015D-02
MO Center= -1.3D+00, 8.8D-01, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.964604 2 C s 72 -5.389337 3 C s
111 -4.045040 6 H s 91 2.829497 4 H s
17 -1.797056 1 C pz 45 -1.734495 2 C py
73 1.494723 3 C px 101 1.498767 5 H s
14 -1.269043 1 C s 46 0.792323 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.536201D-02
MO Center= 8.2D-01, -2.0D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.882923 9 H s 121 -5.042698 7 H s
131 -4.776533 8 H s 43 4.117939 2 C s
73 -3.664862 3 C px 44 3.231387 2 C px
74 -2.771394 3 C py 45 2.296062 2 C py
72 -1.574520 3 C s 91 1.495497 4 H s
Vector 19 Occ=0.000000D+00 E= 5.555271D-02
MO Center= -9.9D-01, -7.0D-01, 5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.804456 5 H s 131 -3.625124 8 H s
91 -3.167790 4 H s 141 1.791012 9 H s
16 1.616196 1 C py 73 -1.374910 3 C px
44 1.333104 2 C px 74 -0.974845 3 C py
121 0.897324 7 H s 43 -0.812757 2 C s
Vector 20 Occ=0.000000D+00 E= 7.969245D-02
MO Center= -7.2D-01, 1.6D-01, 6.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.784898 1 C s 43 -6.818765 2 C s
72 3.716834 3 C s 15 3.239925 1 C px
121 -3.197053 7 H s 44 3.121645 2 C px
111 2.636198 6 H s 17 2.130225 1 C pz
131 -2.048035 8 H s 45 1.573325 2 C py
Vector 21 Occ=0.000000D+00 E= 8.846409D-02
MO Center= 4.8D-01, -3.4D-01, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.782087 2 C s 72 -10.872093 3 C s
14 -8.363549 1 C s 45 -5.015727 2 C py
121 4.038435 7 H s 73 3.345972 3 C px
15 -2.577160 1 C px 44 -2.557028 2 C px
91 -2.255449 4 H s 141 -1.976174 9 H s
Vector 22 Occ=0.000000D+00 E= 8.898392D-02
MO Center= -2.3D-01, -3.2D-01, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.870476 2 C s 72 -12.759331 3 C s
45 -6.057551 2 C py 14 -5.549986 1 C s
16 3.503483 1 C py 121 3.164785 7 H s
73 3.016773 3 C px 101 3.014178 5 H s
74 -2.797410 3 C py 91 -2.570864 4 H s
Vector 23 Occ=0.000000D+00 E= 1.017440D-01
MO Center= -3.8D-01, 1.1D+00, -4.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.635739 2 C s 14 -14.999444 1 C s
72 -9.471936 3 C s 73 4.855741 3 C px
45 -4.737326 2 C py 15 -4.516009 1 C px
44 -4.475310 2 C px 141 -4.121793 9 H s
121 4.079043 7 H s 131 3.448053 8 H s
Vector 24 Occ=0.000000D+00 E= 1.142861D-01
MO Center= 3.4D-01, 7.4D-02, 1.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.240279 2 C s 14 -10.175016 1 C s
44 -6.374213 2 C px 73 3.462792 3 C px
16 -2.371837 1 C py 15 -2.031235 1 C px
72 1.971807 3 C s 141 -1.874848 9 H s
68 1.457130 3 C s 45 1.409615 2 C py
Vector 25 Occ=0.000000D+00 E= 1.227131D-01
MO Center= -8.5D-01, 4.9D-01, -3.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.494779 1 C s 44 3.437991 2 C px
72 3.220133 3 C s 101 -3.233748 5 H s
91 -3.169236 4 H s 43 -2.350555 2 C s
141 -2.361058 9 H s 111 -2.222094 6 H s
45 1.536976 2 C py 121 -1.516575 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377690D-01
MO Center= 3.8D-01, 5.4D-01, 7.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 6.383316 7 H s 44 -3.810867 2 C px
45 -3.121436 2 C py 15 -2.512260 1 C px
101 -2.470192 5 H s 43 -2.408706 2 C s
72 2.027004 3 C s 111 -2.028554 6 H s
141 1.838674 9 H s 73 -1.446729 3 C px
Vector 27 Occ=0.000000D+00 E= 1.380498D-01
MO Center= 2.5D-01, -3.5D-01, 6.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.437897 1 C s 72 -15.857355 3 C s
44 12.687658 2 C px 74 -7.396806 3 C py
15 6.556341 1 C px 43 -5.450506 2 C s
131 -4.580164 8 H s 17 2.884917 1 C pz
111 2.561793 6 H s 16 -2.491059 1 C py
Vector 28 Occ=0.000000D+00 E= 1.427525D-01
MO Center= 2.7D-01, -4.4D-01, 4.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.897565 3 C s 14 -7.308674 1 C s
91 4.280508 4 H s 141 -3.411921 9 H s
131 -3.109998 8 H s 111 -2.911915 6 H s
17 -2.598872 1 C pz 44 -2.538656 2 C px
68 -2.191396 3 C s 101 2.081426 5 H s
Vector 29 Occ=0.000000D+00 E= 1.466305D-01
MO Center= 4.6D-01, -1.0D+00, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.955298 1 C s 44 9.541902 2 C px
131 -7.193158 8 H s 74 -6.409143 3 C py
72 -5.059343 3 C s 101 4.536007 5 H s
15 4.477477 1 C px 46 3.542420 2 C pz
16 3.295391 1 C py 43 -3.037439 2 C s
Vector 30 Occ=0.000000D+00 E= 1.595632D-01
MO Center= 6.1D-01, 3.4D-02, -2.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.795496 3 C s 45 11.826265 2 C py
14 -11.447830 1 C s 73 -10.824775 3 C px
141 9.189052 9 H s 121 -8.718562 7 H s
131 -6.481802 8 H s 15 -4.027213 1 C px
111 3.009186 6 H s 101 -2.473492 5 H s
Vector 31 Occ=0.000000D+00 E= 1.650448D-01
MO Center= 1.2D-01, 5.5D-02, -3.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.449695 3 C s 43 -39.273038 2 C s
44 -13.616996 2 C px 74 12.532701 3 C py
45 11.910436 2 C py 14 -8.811614 1 C s
101 -6.547253 5 H s 111 5.332818 6 H s
131 4.774225 8 H s 17 4.398632 1 C pz
Vector 32 Occ=0.000000D+00 E= 1.817520D-01
MO Center= -1.0D+00, 3.6D-01, 5.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.582832 5 H s 45 -4.147871 2 C py
131 -4.046073 8 H s 91 -3.757276 4 H s
121 3.762735 7 H s 72 -3.324818 3 C s
16 2.861574 1 C py 74 -2.523239 3 C py
90 2.307393 4 H s 141 2.071869 9 H s
Vector 33 Occ=0.000000D+00 E= 2.081286D-01
MO Center= -6.9D-02, -2.8D-01, -2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.591058 1 C s 72 -18.633327 3 C s
44 14.761186 2 C px 15 8.140382 1 C px
74 -6.863926 3 C py 45 -6.188265 2 C py
43 -4.372183 2 C s 68 3.654785 3 C s
73 2.470318 3 C px 130 -2.458241 8 H s
Vector 34 Occ=0.000000D+00 E= 2.103385D-01
MO Center= -6.1D-02, 3.9D-01, -3.6D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.733463 2 C s 72 -6.447928 3 C s
73 5.014354 3 C px 14 -4.579162 1 C s
141 -3.168038 9 H s 120 -3.015236 7 H s
131 2.787477 8 H s 130 2.655654 8 H s
44 -2.124949 2 C px 90 1.790317 4 H s
Vector 35 Occ=0.000000D+00 E= 2.188628D-01
MO Center= 3.7D-01, -9.0D-02, -1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.882438 2 C s 72 -50.399145 3 C s
14 -27.867317 1 C s 45 -16.959722 2 C py
74 -7.511494 3 C py 73 7.141662 3 C px
15 -6.798339 1 C px 121 6.114017 7 H s
39 -4.021167 2 C s 44 -3.798695 2 C px
Vector 36 Occ=0.000000D+00 E= 2.585841D-01
MO Center= -3.2D-01, 2.6D-01, -1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.899718 1 C s 44 15.561362 2 C px
72 -10.919819 3 C s 43 -9.145818 2 C s
15 7.315572 1 C px 74 -6.617671 3 C py
121 -6.157197 7 H s 73 -5.424761 3 C px
131 -5.343092 8 H s 141 5.018464 9 H s
Vector 37 Occ=0.000000D+00 E= 2.856055D-01
MO Center= -1.1D+00, 2.8D-01, -1.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.149725 1 C s 72 -11.091851 3 C s
10 8.225901 1 C s 45 -7.172061 2 C py
73 7.180745 3 C px 39 -5.917218 2 C s
43 -5.165168 2 C s 110 -5.154778 6 H s
121 5.023344 7 H s 141 -4.714301 9 H s
Vector 38 Occ=0.000000D+00 E= 3.469364D-01
MO Center= 3.0D-01, -1.6D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.084767 1 C s 43 -15.753466 2 C s
44 13.548211 2 C px 73 -12.260406 3 C px
45 10.331381 2 C py 72 9.223213 3 C s
121 -7.629759 7 H s 131 -7.389855 8 H s
141 7.064361 9 H s 74 -6.355473 3 C py
Vector 39 Occ=0.000000D+00 E= 3.683635D-01
MO Center= 3.8D-01, -4.4D-01, 1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.348160 3 C s 68 -9.135605 3 C s
39 7.803711 2 C s 14 -6.829945 1 C s
44 -6.162492 2 C px 43 -5.351180 2 C s
74 4.900555 3 C py 41 -4.236046 2 C py
70 -3.945450 3 C py 45 3.090757 2 C py
Vector 40 Occ=0.000000D+00 E= 4.062290D-01
MO Center= 8.0D-02, 7.1D-02, -2.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.914042 2 C s 72 -7.520517 3 C s
68 -5.946955 3 C s 45 -5.094792 2 C py
14 -4.840026 1 C s 121 2.791231 7 H s
64 2.249946 3 C s 44 -1.983084 2 C px
15 -1.873587 1 C px 73 1.811153 3 C px
Vector 41 Occ=0.000000D+00 E= 4.312465D-01
MO Center= -3.3D-01, 1.0D-01, 9.2D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.733277 2 C s 14 -9.110028 1 C s
39 -5.686936 2 C s 73 -4.134687 3 C px
10 -3.839135 1 C s 141 3.631178 9 H s
35 2.550615 2 C s 130 -2.532882 8 H s
121 -2.398985 7 H s 131 -2.355498 8 H s
Vector 42 Occ=0.000000D+00 E= 4.399210D-01
MO Center= -1.4D-02, 1.8D-01, -6.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.284366 3 C s 43 10.621052 2 C s
14 -7.058064 1 C s 10 -5.761308 1 C s
45 -4.312004 2 C py 74 -3.417175 3 C py
90 2.875905 4 H s 121 2.671100 7 H s
120 2.600163 7 H s 39 2.335620 2 C s
Vector 43 Occ=0.000000D+00 E= 4.637809D-01
MO Center= -8.4D-01, 3.2D-01, -1.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.323746 2 C s 72 -9.950209 3 C s
45 -5.509180 2 C py 68 -4.328480 3 C s
74 -3.801941 3 C py 101 3.817328 5 H s
44 3.626538 2 C px 16 3.378580 1 C py
17 -2.893651 1 C pz 131 -2.845843 8 H s
Vector 44 Occ=0.000000D+00 E= 4.723809D-01
MO Center= -2.2D-01, 1.2D-01, -1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.426016 2 C s 39 -4.615036 2 C s
16 -2.432650 1 C py 73 2.109882 3 C px
120 -1.926103 7 H s 121 -1.859147 7 H s
91 1.816339 4 H s 141 -1.727949 9 H s
140 -1.613623 9 H s 17 -1.570045 1 C pz
Vector 45 Occ=0.000000D+00 E= 5.079601D-01
MO Center= 2.1D-01, -2.8D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.968489 2 C s 72 -21.672804 3 C s
10 -10.064197 1 C s 45 -6.505697 2 C py
14 -6.077212 1 C s 39 3.426090 2 C s
6 3.008007 1 C s 73 2.908341 3 C px
74 -2.172469 3 C py 121 2.129606 7 H s
Vector 46 Occ=0.000000D+00 E= 5.190059D-01
MO Center= -2.1D-01, -1.0D-01, -2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.358076 1 C s 72 -5.170829 3 C s
39 -3.988733 2 C s 45 -3.439908 2 C py
14 3.380407 1 C s 6 -2.893785 1 C s
110 -2.464850 6 H s 120 2.301994 7 H s
68 2.253003 3 C s 130 -1.931031 8 H s
Vector 47 Occ=0.000000D+00 E= 5.258656D-01
MO Center= 5.5D-01, 1.8D-01, 9.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.120354 1 C s 68 -1.891356 3 C s
45 -1.837258 2 C py 120 1.704860 7 H s
43 -1.464756 2 C s 90 -1.461030 4 H s
14 1.406726 1 C s 13 1.232291 1 C pz
121 1.127844 7 H s 64 0.953281 3 C s
Vector 48 Occ=0.000000D+00 E= 5.390551D-01
MO Center= 4.3D-01, -6.4D-01, 4.6D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.249192 3 C s 68 11.163165 3 C s
39 -8.040371 2 C s 43 7.270514 2 C s
10 5.725800 1 C s 64 -3.752969 3 C s
14 3.252667 1 C s 44 3.157972 2 C px
35 2.868912 2 C s 121 -2.525852 7 H s
Vector 49 Occ=0.000000D+00 E= 5.502203D-01
MO Center= -2.6D-01, 1.9D-01, -2.0D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.728926 2 C s 10 9.508576 1 C s
72 -8.196589 3 C s 68 -4.845679 3 C s
140 3.135582 9 H s 6 -3.108999 1 C s
39 -2.495256 2 C s 110 -2.491899 6 H s
74 -2.404758 3 C py 44 2.068098 2 C px
Vector 50 Occ=0.000000D+00 E= 5.599217D-01
MO Center= 2.0D-01, 4.2D-01, -3.3D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.051316 2 C s 14 -7.803536 1 C s
39 -7.106498 2 C s 10 -3.935505 1 C s
44 -3.480920 2 C px 72 -2.813517 3 C s
120 2.758917 7 H s 73 2.250335 3 C px
15 -2.227487 1 C px 110 2.185725 6 H s
Vector 51 Occ=0.000000D+00 E= 5.660648D-01
MO Center= -3.4D-01, 2.0D-01, 3.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.608425 1 C s 68 6.700192 3 C s
72 -6.098272 3 C s 44 5.605293 2 C px
90 -2.957458 4 H s 91 2.806909 4 H s
15 2.562432 1 C px 74 -2.263963 3 C py
12 2.170338 1 C py 121 -2.100782 7 H s
Vector 52 Occ=0.000000D+00 E= 5.798472D-01
MO Center= -8.4D-01, -4.2D-01, 1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.698157 2 C s 72 -11.396575 3 C s
10 -8.064053 1 C s 68 4.328230 3 C s
100 4.064164 5 H s 45 -3.513185 2 C py
14 -3.295113 1 C s 39 -3.011269 2 C s
101 -2.560552 5 H s 131 2.533433 8 H s
Vector 53 Occ=0.000000D+00 E= 5.989898D-01
MO Center= -3.3D-02, 1.8D-02, -4.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.749107 2 C s 39 -9.985084 2 C s
72 -9.616013 3 C s 14 -6.045992 1 C s
10 4.942321 1 C s 44 -3.063160 2 C px
45 -3.015299 2 C py 68 2.844096 3 C s
15 -2.800556 1 C px 11 2.383037 1 C px
Vector 54 Occ=0.000000D+00 E= 6.029105D-01
MO Center= 4.9D-02, 1.3D-01, 3.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.773255 2 C s 39 -11.269171 2 C s
72 -11.159550 3 C s 10 7.213664 1 C s
45 -4.297648 2 C py 14 -3.987911 1 C s
44 -3.614991 2 C px 15 -2.931800 1 C px
40 2.785711 2 C px 11 2.766796 1 C px
Vector 55 Occ=0.000000D+00 E= 6.434614D-01
MO Center= 4.6D-01, -1.3D-01, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.696316 1 C s 43 3.996742 2 C s
39 -3.968253 2 C s 72 -3.428784 3 C s
110 -2.373654 6 H s 13 -1.708722 1 C pz
6 -1.684000 1 C s 35 1.267385 2 C s
14 1.152090 1 C s 27 -1.127145 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.754081D-01
MO Center= 3.7D-01, -3.1D-02, 9.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.751428 1 C s 43 -6.436830 2 C s
39 4.460177 2 C s 10 -4.055428 1 C s
44 3.025369 2 C px 72 2.244196 3 C s
73 -1.928815 3 C px 45 1.503787 2 C py
130 -1.414721 8 H s 6 1.294715 1 C s
Vector 57 Occ=0.000000D+00 E= 6.882596D-01
MO Center= 9.0D-01, -2.5D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.642754 1 C s 43 -11.773454 2 C s
44 10.065413 2 C px 73 -9.296265 3 C px
45 8.194381 2 C py 72 7.320417 3 C s
120 -6.184333 7 H s 130 -5.841358 8 H s
121 -5.688129 7 H s 10 5.638020 1 C s
Vector 58 Occ=0.000000D+00 E= 7.027732D-01
MO Center= -8.6D-01, 1.9D-01, -1.3D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.310410 1 C s 43 -12.515513 2 C s
10 -8.408168 1 C s 44 6.280719 2 C px
39 4.969138 2 C s 15 4.851154 1 C px
72 -4.312385 3 C s 40 -3.874118 2 C px
11 -3.744875 1 C px 110 -2.944594 6 H s
Vector 59 Occ=0.000000D+00 E= 7.228122D-01
MO Center= 7.4D-01, -1.9D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.805428 3 C s 43 -20.086009 2 C s
68 -15.513016 3 C s 39 14.986477 2 C s
41 -6.602456 2 C py 74 6.507125 3 C py
70 -6.388749 3 C py 45 6.277329 2 C py
44 -6.007495 2 C px 40 5.170154 2 C px
Vector 60 Occ=0.000000D+00 E= 7.834722D-01
MO Center= 1.5D-01, -1.2D-01, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.277854 2 C s 69 3.432417 3 C px
40 -3.224634 2 C px 41 -3.002949 2 C py
68 -2.794601 3 C s 73 -2.722954 3 C px
45 2.360091 2 C py 121 -2.271410 7 H s
141 2.183903 9 H s 10 -2.145618 1 C s
Vector 61 Occ=0.000000D+00 E= 8.038946D-01
MO Center= -3.3D-01, 4.3D-01, 8.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.390823 1 C s 43 -4.292839 2 C s
68 3.315371 3 C s 41 3.279658 2 C py
10 -2.680788 1 C s 72 -2.692513 3 C s
45 -2.074478 2 C py 12 -1.875402 1 C py
44 1.676195 2 C px 119 -1.660460 7 H s
Vector 62 Occ=0.000000D+00 E= 8.728869D-01
MO Center= -9.0D-01, 1.4D-01, -1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.108964 3 C px 40 2.054334 2 C px
41 1.379326 2 C py 14 1.372301 1 C s
72 -1.338198 3 C s 70 -1.030177 3 C py
39 1.002063 2 C s 129 -0.922921 8 H s
120 -0.906824 7 H s 139 0.864292 9 H s
Vector 63 Occ=0.000000D+00 E= 9.176669D-01
MO Center= 1.1D+00, -9.8D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.646937 1 C s 69 3.436208 3 C px
39 2.552044 2 C s 40 -2.433992 2 C px
43 -2.405031 2 C s 44 2.244912 2 C px
70 2.027499 3 C py 139 -1.654117 9 H s
41 -1.568886 2 C py 129 1.448848 8 H s
Vector 64 Occ=0.000000D+00 E= 9.386140D-01
MO Center= 1.5D-01, -2.4D-02, -7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -7.993617 2 C s 10 7.688331 1 C s
72 4.540461 3 C s 40 4.210344 2 C px
11 2.864845 1 C px 41 2.717794 2 C py
45 2.217004 2 C py 69 -2.161866 3 C px
14 -2.134002 1 C s 68 1.930242 3 C s
Vector 65 Occ=0.000000D+00 E= 9.527252D-01
MO Center= -1.1D-01, 1.1D-02, -9.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.135906 1 C s 40 3.511626 2 C px
14 -3.233691 1 C s 39 -3.117822 2 C s
72 2.417870 3 C s 68 -2.286783 3 C s
11 1.853727 1 C px 43 1.852032 2 C s
44 -1.205141 2 C px 129 0.962886 8 H s
Vector 66 Occ=0.000000D+00 E= 9.805262D-01
MO Center= 5.2D-02, 4.4D-01, -4.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.291743 1 C s 43 -1.661871 2 C s
40 -1.348701 2 C px 89 1.334377 4 H s
27 -1.241029 1 C dyy 10 1.166495 1 C s
6 -1.156222 1 C s 68 1.159942 3 C s
44 1.143273 2 C px 39 -1.132287 2 C s
Vector 67 Occ=0.000000D+00 E= 1.013256D+00
MO Center= 8.1D-01, -7.2D-01, 1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.043591 1 C s 39 -2.940730 2 C s
72 1.721281 3 C s 40 1.488419 2 C px
71 1.368978 3 C pz 137 -1.231143 8 H pz
14 -1.162906 1 C s 42 -1.136436 2 C pz
41 0.891071 2 C py 69 -0.833319 3 C px
Vector 68 Occ=0.000000D+00 E= 1.045300D+00
MO Center= -9.5D-02, 2.2D-02, 5.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.467334 2 C s 43 -4.831713 2 C s
72 4.471070 3 C s 41 -4.328366 2 C py
68 -3.064952 3 C s 35 -2.552039 2 C s
10 -2.285667 1 C s 12 1.848575 1 C py
45 1.712905 2 C py 58 -1.659365 2 C dzz
Vector 69 Occ=0.000000D+00 E= 1.092546D+00
MO Center= -6.8D-01, 7.1D-02, 9.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.169924 2 C s 72 -5.570494 3 C s
14 -5.235023 1 C s 68 -4.761942 3 C s
45 -3.128955 2 C py 12 -2.370652 1 C py
35 1.988648 2 C s 16 1.739400 1 C py
99 -1.666996 5 H s 70 -1.514372 3 C py
Vector 70 Occ=0.000000D+00 E= 1.105728D+00
MO Center= -1.9D-01, -4.1D-02, 4.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.846157 1 C s 39 -4.714630 2 C s
35 2.103039 2 C s 40 1.882467 2 C px
13 1.791681 1 C pz 86 1.519853 3 C dyz
68 -1.511089 3 C s 6 -1.471280 1 C s
89 -1.476766 4 H s 84 -1.237732 3 C dxz
Vector 71 Occ=0.000000D+00 E= 1.142014D+00
MO Center= -6.2D-02, -1.9D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.284474 1 C s 70 2.641615 3 C py
40 -2.620316 2 C px 41 2.630005 2 C py
13 -2.203002 1 C pz 10 -2.022404 1 C s
45 -1.929672 2 C py 68 1.778951 3 C s
72 -1.783859 3 C s 64 1.623883 3 C s
Vector 72 Occ=0.000000D+00 E= 1.160814D+00
MO Center= -5.8D-01, 1.8D-01, -4.3D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.498108 2 C s 14 5.340248 1 C s
13 3.035879 1 C pz 12 -2.664623 1 C py
41 2.641430 2 C py 72 2.493219 3 C s
44 2.295617 2 C px 68 2.126393 3 C s
99 -1.890321 5 H s 70 1.857606 3 C py
Vector 73 Occ=0.000000D+00 E= 1.191521D+00
MO Center= -5.3D-01, 4.4D-02, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.688210 1 C s 43 -5.136685 2 C s
72 4.865117 3 C s 11 3.777582 1 C px
40 2.336163 2 C px 39 -2.268806 2 C s
6 -1.974399 1 C s 12 -1.917561 1 C py
27 -1.824667 1 C dyy 14 1.743303 1 C s
Vector 74 Occ=0.000000D+00 E= 1.197390D+00
MO Center= -5.8D-01, 2.6D-01, -8.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.057636 3 C s 64 -4.161913 3 C s
39 -3.188775 2 C s 82 -2.855320 3 C dxx
85 -2.499994 3 C dyy 35 2.479486 2 C s
87 -2.375043 3 C dzz 11 -2.153605 1 C px
56 2.073691 2 C dyy 139 1.605961 9 H s
Vector 75 Occ=0.000000D+00 E= 1.220120D+00
MO Center= 3.2D-02, 6.2D-02, -6.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.775978 3 C s 43 -3.707588 2 C s
10 -2.821648 1 C s 69 -2.285173 3 C px
72 2.038826 3 C s 26 1.615792 1 C dxz
29 1.574131 1 C dzz 41 1.565077 2 C py
6 1.525435 1 C s 110 1.494728 6 H s
Vector 76 Occ=0.000000D+00 E= 1.281096D+00
MO Center= 5.0D-01, 2.7D-02, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.246024 3 C s 64 -1.906476 3 C s
72 -1.914581 3 C s 85 -1.790475 3 C dyy
130 -1.565159 8 H s 83 -1.506397 3 C dxy
53 -1.409949 2 C dxx 82 -1.358973 3 C dxx
129 1.293432 8 H s 74 -1.267807 3 C py
Vector 77 Occ=0.000000D+00 E= 1.305438D+00
MO Center= -1.6D-01, -3.7D-02, -4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.456086 3 C s 10 -9.061414 1 C s
72 -8.624195 3 C s 43 6.434307 2 C s
40 -5.140537 2 C px 39 -4.784198 2 C s
70 3.996232 3 C py 11 -3.517236 1 C px
41 3.297607 2 C py 29 2.485217 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.314441D+00
MO Center= -3.5D-01, 5.5D-01, -2.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.751566 1 C s 40 5.920391 2 C px
68 -5.084509 3 C s 72 3.951374 3 C s
43 -2.825978 2 C s 70 -2.220038 3 C py
41 -2.056278 2 C py 27 -1.609730 1 C dyy
44 -1.530648 2 C px 14 -1.448254 1 C s
Vector 79 Occ=0.000000D+00 E= 1.376999D+00
MO Center= -3.4D-01, 2.4D-01, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.703986 2 C s 43 -7.721081 2 C s
72 5.707642 3 C s 41 -2.388359 2 C py
57 -2.025566 2 C dyz 69 2.024441 3 C px
10 -1.998560 1 C s 45 1.844393 2 C py
90 1.718185 4 H s 68 -1.682713 3 C s
Vector 80 Occ=0.000000D+00 E= 1.388552D+00
MO Center= -1.8D-01, 2.1D-01, -2.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.760480 2 C s 43 -12.947600 2 C s
72 9.429047 3 C s 68 -8.699947 3 C s
35 -3.570627 2 C s 41 -3.580867 2 C py
58 -3.131167 2 C dzz 24 -2.731463 1 C dxx
56 -2.744221 2 C dyy 6 -2.485698 1 C s
Vector 81 Occ=0.000000D+00 E= 1.406418D+00
MO Center= -4.6D-01, 1.2D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.290586 3 C s 43 -6.089702 2 C s
68 -3.459420 3 C s 45 2.538215 2 C py
70 -2.439040 3 C py 13 2.240112 1 C pz
83 2.090181 3 C dxy 41 -2.064681 2 C py
74 2.012418 3 C py 99 -1.980037 5 H s
Vector 82 Occ=0.000000D+00 E= 1.416944D+00
MO Center= 2.6D-01, 9.6D-02, -2.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.352504 2 C s 10 4.174446 1 C s
39 -3.493624 2 C s 68 -3.385460 3 C s
72 -3.296150 3 C s 27 -1.934214 1 C dyy
129 -1.872910 8 H s 140 1.823548 9 H s
110 -1.614822 6 H s 139 1.590151 9 H s
Vector 83 Occ=0.000000D+00 E= 1.444945D+00
MO Center= -6.7D-01, 5.4D-02, -9.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.915138 2 C s 10 4.776495 1 C s
72 -4.307395 3 C s 28 -4.153886 1 C dyz
43 3.788751 2 C s 89 3.385329 4 H s
68 3.034276 3 C s 99 -2.767916 5 H s
12 -2.613439 1 C py 64 -2.146874 3 C s
Vector 84 Occ=0.000000D+00 E= 1.447078D+00
MO Center= -1.2D-01, 6.9D-02, 2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.904375 1 C s 39 -6.125612 2 C s
68 4.257904 3 C s 29 -4.006495 1 C dzz
72 -3.533441 3 C s 44 3.430280 2 C px
6 -3.365223 1 C s 41 3.239808 2 C py
43 3.111381 2 C s 109 3.071714 6 H s
Vector 85 Occ=0.000000D+00 E= 1.480490D+00
MO Center= 4.3D-01, -3.3D-01, 2.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.667595 3 C s 10 9.177287 1 C s
39 -7.237790 2 C s 72 -6.755132 3 C s
85 -4.753660 3 C dyy 64 -4.278589 3 C s
35 3.759854 2 C s 6 -3.473105 1 C s
82 -3.121814 3 C dxx 43 2.914901 2 C s
Vector 86 Occ=0.000000D+00 E= 1.508826D+00
MO Center= 5.9D-01, -1.1D+00, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.209171 1 C s 68 7.713730 3 C s
44 6.038382 2 C px 43 -5.396940 2 C s
130 -4.006551 8 H s 39 -3.907382 2 C s
73 -3.093436 3 C px 129 -2.921717 8 H s
121 -2.828099 7 H s 45 2.717875 2 C py
Vector 87 Occ=0.000000D+00 E= 1.519483D+00
MO Center= 1.1D-01, 2.7D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.455564 2 C s 14 3.401901 1 C s
26 3.320324 1 C dxz 43 -3.084951 2 C s
109 -3.012267 6 H s 44 2.498145 2 C px
120 -2.446326 7 H s 55 2.393345 2 C dxz
73 -2.185191 3 C px 45 1.829642 2 C py
Vector 88 Occ=0.000000D+00 E= 1.537215D+00
MO Center= -9.8D-03, 3.1D-01, 6.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.637949 2 C s 14 -10.364183 1 C s
39 -9.195009 2 C s 72 -5.637878 3 C s
10 -5.520164 1 C s 44 -4.597593 2 C px
45 -4.039295 2 C py 73 3.950249 3 C px
68 3.707739 3 C s 120 3.289753 7 H s
Vector 89 Occ=0.000000D+00 E= 1.545968D+00
MO Center= -3.2D-01, -2.5D-01, -4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.242549 1 C s 14 4.942510 1 C s
39 -3.141041 2 C s 83 -2.525777 3 C dxy
100 -2.528813 5 H s 129 2.294460 8 H s
110 -2.238782 6 H s 70 2.030998 3 C py
139 -1.968253 9 H s 24 -1.864835 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.589722D+00
MO Center= -6.3D-01, 1.3D-01, -9.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.948964 1 C s 6 6.226722 1 C s
10 -5.182464 1 C s 27 4.206882 1 C dyy
89 -3.841558 4 H s 72 -3.816595 3 C s
29 3.538693 1 C dzz 39 3.100929 2 C s
11 -2.665071 1 C px 24 2.619508 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.700119D+00
MO Center= -3.1D-01, 4.3D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.206319 1 C s 54 4.934884 2 C dxy
10 -4.445265 1 C s 25 3.997377 1 C dxy
6 3.767375 1 C s 99 -3.265710 5 H s
27 3.129750 1 C dyy 43 -2.823211 2 C s
56 -2.735577 2 C dyy 68 2.686403 3 C s
Vector 92 Occ=0.000000D+00 E= 1.865245D+00
MO Center= 1.8D-01, -3.5D-02, -1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.960878 7 H s 56 7.271642 2 C dyy
82 -6.687977 3 C dxx 139 6.508766 9 H s
54 5.746609 2 C dxy 10 5.679238 1 C s
35 4.113646 2 C s 39 -3.035060 2 C s
64 -2.972469 3 C s 72 2.898502 3 C s
Vector 93 Occ=0.000000D+00 E= 1.983528D+00
MO Center= 4.5D-01, -3.3D-02, 3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.614973 2 C dxx 64 -6.455890 3 C s
129 6.416309 8 H s 85 -5.947493 3 C dyy
43 5.893180 2 C s 6 -5.758490 1 C s
14 -5.626193 1 C s 10 5.486029 1 C s
82 -5.279146 3 C dxx 35 4.699020 2 C s
Vector 94 Occ=0.000000D+00 E= 2.611850D+00
MO Center= -9.3D-01, 5.0D-01, -4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.238846 2 C s 72 -4.244297 3 C s
89 -3.301463 4 H s 109 1.606780 6 H s
14 -1.407530 1 C s 45 -1.384156 2 C py
39 -1.374734 2 C s 12 1.335826 1 C py
13 1.165681 1 C pz 88 1.165704 4 H s
Vector 95 Occ=0.000000D+00 E= 2.660688D+00
MO Center= -1.0D+00, -1.2D-01, -7.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.490112 2 C s 99 3.318138 5 H s
68 -3.296890 3 C s 10 -2.762693 1 C s
139 -2.349561 9 H s 43 -2.269825 2 C s
109 -2.216596 6 H s 82 2.196198 3 C dxx
35 -2.004657 2 C s 56 -1.985027 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.749237D+00
MO Center= 5.7D-01, -2.1D-01, 6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.418372 7 H s 129 -3.845886 8 H s
39 2.555317 2 C s 35 -2.265500 2 C s
10 -2.188149 1 C s 56 -2.091174 2 C dyy
64 1.979095 3 C s 41 -1.487572 2 C py
82 1.379890 3 C dxx 70 -1.343849 3 C py
Vector 97 Occ=0.000000D+00 E= 2.765039D+00
MO Center= 3.7D-01, 4.8D-02, 7.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.546973 4 H s 43 -1.232229 2 C s
38 -1.130598 2 C pz 14 1.027970 1 C s
67 -0.997321 3 C pz 68 0.958139 3 C s
34 0.908935 2 C pz 72 0.853143 3 C s
12 -0.827434 1 C py 39 -0.806737 2 C s
Vector 98 Occ=0.000000D+00 E= 2.818104D+00
MO Center= 8.2D-01, -1.7D-01, 2.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.831315 3 C s 139 4.080219 9 H s
43 -3.488680 2 C s 45 2.579794 2 C py
68 -2.561407 3 C s 14 -2.422064 1 C s
119 2.331747 7 H s 39 2.231076 2 C s
129 2.203749 8 H s 41 -2.084718 2 C py
Vector 99 Occ=0.000000D+00 E= 2.893190D+00
MO Center= 6.5D-01, -3.3D-01, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.338340 2 C s 38 1.250440 2 C pz
72 -1.241216 3 C s 99 -1.228835 5 H s
67 -1.192052 3 C pz 139 -0.888640 9 H s
14 -0.863521 1 C s 63 0.863668 3 C pz
34 -0.850184 2 C pz 86 -0.732122 3 C dyz
Vector 100 Occ=0.000000D+00 E= 2.960493D+00
MO Center= 4.2D-01, -1.6D-01, 2.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.834546 2 C s 139 -3.280380 9 H s
69 3.012491 3 C px 119 2.733063 7 H s
6 2.696863 1 C s 99 -2.526681 5 H s
41 -2.447119 2 C py 35 -2.352873 2 C s
68 -2.252038 3 C s 109 -2.178173 6 H s
Vector 101 Occ=0.000000D+00 E= 3.022872D+00
MO Center= -5.5D-01, 6.5D-02, -7.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.336816 1 C s 43 -4.217855 2 C s
129 4.100148 8 H s 89 4.016409 4 H s
109 3.888639 6 H s 6 -3.795223 1 C s
64 -3.780172 3 C s 99 3.208299 5 H s
82 -2.699484 3 C dxx 85 -2.596571 3 C dyy
Vector 102 Occ=0.000000D+00 E= 3.104105D+00
MO Center= -7.5D-02, 6.2D-02, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.673855 5 H s 12 1.457447 1 C py
89 -1.415810 4 H s 10 1.008298 1 C s
119 -1.004851 7 H s 51 -0.936547 2 C dyz
35 0.912098 2 C s 54 0.911853 2 C dxy
139 0.869569 9 H s 78 -0.753122 3 C dxz
Vector 103 Occ=0.000000D+00 E= 3.157104D+00
MO Center= -1.3D-01, 2.6D-02, -7.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.955495 1 C s 119 -1.911533 7 H s
109 -1.881920 6 H s 53 1.783865 2 C dxx
40 1.736903 2 C px 35 1.552674 2 C s
70 -1.407307 3 C py 72 1.311983 3 C s
85 -1.311240 3 C dyy 11 0.976146 1 C px
Vector 104 Occ=0.000000D+00 E= 3.161347D+00
MO Center= 2.1D-02, -1.5D-01, -4.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.859511 1 C s 39 -1.568371 2 C s
43 1.530910 2 C s 40 1.375223 2 C px
13 1.265355 1 C pz 99 -1.264866 5 H s
109 1.268864 6 H s 72 -1.042010 3 C s
82 1.011112 3 C dxx 89 -0.997103 4 H s
Vector 105 Occ=0.000000D+00 E= 3.170562D+00
MO Center= 5.8D-01, -4.3D-01, 9.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.828299 2 C s 109 -1.694753 6 H s
72 -1.538677 3 C s 64 1.024927 3 C s
82 1.018033 3 C dxx 26 0.993846 1 C dxz
139 -0.998175 9 H s 10 0.957812 1 C s
13 -0.905472 1 C pz 80 0.860558 3 C dyz
Vector 106 Occ=0.000000D+00 E= 3.195166D+00
MO Center= 7.4D-02, 6.0D-02, -3.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.837492 1 C s 68 2.550149 3 C s
119 -2.400132 7 H s 40 2.092867 2 C px
64 -1.941244 3 C s 69 -1.666426 3 C px
89 -1.576410 4 H s 41 1.485935 2 C py
139 1.475468 9 H s 85 -1.290392 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.227922D+00
MO Center= -4.9D-01, 5.4D-02, -4.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.500677 3 C s 99 1.789781 5 H s
43 -1.622492 2 C s 25 -1.569460 1 C dxy
14 1.372909 1 C s 41 1.244796 2 C py
39 -1.086813 2 C s 83 -1.036061 3 C dxy
69 -1.006328 3 C px 28 0.998803 1 C dyz
Vector 108 Occ=0.000000D+00 E= 3.270337D+00
MO Center= 3.0D-02, -4.1D-03, -3.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.148118 3 C s 40 1.762951 2 C px
10 1.528379 1 C s 69 -1.452915 3 C px
83 -1.332634 3 C dxy 119 -1.294032 7 H s
41 1.265871 2 C py 26 1.128022 1 C dxz
43 -1.065690 2 C s 85 -0.982894 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.381181D+00
MO Center= 4.4D-01, 2.4D-01, 2.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.543546 1 C s 40 2.917195 2 C px
39 -2.869411 2 C s 85 -1.857309 3 C dyy
129 1.741256 8 H s 72 1.703061 3 C s
53 1.647329 2 C dxx 120 -1.589252 7 H s
35 1.573740 2 C s 45 1.496762 2 C py
Vector 110 Occ=0.000000D+00 E= 3.406472D+00
MO Center= -8.9D-02, -1.5D-01, 1.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.553738 1 C s 72 5.022438 3 C s
40 3.885616 2 C px 43 -3.668419 2 C s
68 -3.253298 3 C s 11 2.675321 1 C px
6 -1.847862 1 C s 27 -1.709144 1 C dyy
70 -1.672512 3 C py 45 1.499734 2 C py
Vector 111 Occ=0.000000D+00 E= 3.433960D+00
MO Center= -3.2D-02, 1.4D-01, -1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.705174 3 C s 72 -2.829579 3 C s
44 2.078166 2 C px 41 2.012328 2 C py
89 -1.897120 4 H s 39 -1.727309 2 C s
43 1.623929 2 C s 14 1.574760 1 C s
69 -1.438091 3 C px 10 -1.428652 1 C s
Vector 112 Occ=0.000000D+00 E= 3.484906D+00
MO Center= 4.5D-02, -2.1D-01, 3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.929617 9 H s 64 -1.959989 3 C s
65 -1.800107 3 C px 145 -1.642039 9 H px
82 -1.576431 3 C dxx 25 1.295163 1 C dxy
85 -1.059179 3 C dyy 39 1.050061 2 C s
129 1.040288 8 H s 41 -0.894154 2 C py
Vector 113 Occ=0.000000D+00 E= 3.520761D+00
MO Center= -2.9D-01, 1.7D-01, -3.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.133545 4 H s 99 1.968684 5 H s
13 -1.928929 1 C pz 43 1.745499 2 C s
129 -1.742136 8 H s 27 -1.636179 1 C dyy
72 -1.642119 3 C s 55 -1.473840 2 C dxz
64 1.427729 3 C s 9 -1.402198 1 C pz
Vector 114 Occ=0.000000D+00 E= 3.559298D+00
MO Center= -3.9D-01, 9.1D-02, -8.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.578016 5 H s 68 -2.095937 3 C s
129 -1.796067 8 H s 64 1.729681 3 C s
9 -1.617431 1 C pz 39 1.576053 2 C s
26 1.528305 1 C dxz 8 1.507610 1 C py
12 1.462950 1 C py 109 -1.171437 6 H s
Vector 115 Occ=0.000000D+00 E= 3.599642D+00
MO Center= -2.1D-01, 3.0D-02, -5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.035561 6 H s 39 2.607524 2 C s
43 -2.559340 2 C s 9 2.187714 1 C pz
66 -1.727436 3 C py 129 -1.728054 8 H s
89 -1.680583 4 H s 119 -1.501122 7 H s
13 1.420423 1 C pz 117 1.328377 6 H pz
Vector 116 Occ=0.000000D+00 E= 3.619014D+00
MO Center= -5.0D-01, 2.6D-01, -7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.965084 4 H s 8 -2.472876 1 C py
39 2.437016 2 C s 12 -2.160502 1 C py
28 -2.138986 1 C dyz 99 -2.109775 5 H s
14 1.984205 1 C s 53 1.635641 2 C dxx
119 -1.481373 7 H s 11 -1.370326 1 C px
Vector 117 Occ=0.000000D+00 E= 3.662226D+00
MO Center= -7.4D-02, -5.7D-03, -1.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.646179 8 H s 64 4.487621 3 C s
43 3.725802 2 C s 85 3.727504 3 C dyy
39 -3.539363 2 C s 53 -3.452820 2 C dxx
139 -3.123143 9 H s 82 2.950793 3 C dxx
14 -2.873652 1 C s 119 2.723309 7 H s
Vector 118 Occ=0.000000D+00 E= 3.677758D+00
MO Center= 4.4D-01, -1.1D-01, 4.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.048100 2 C s 99 1.693401 5 H s
64 -1.623876 3 C s 43 -1.599695 2 C s
82 -1.388982 3 C dxx 139 1.370544 9 H s
57 -1.328170 2 C dyz 72 1.304798 3 C s
55 1.154636 2 C dxz 68 -1.057228 3 C s
Vector 119 Occ=0.000000D+00 E= 3.744291D+00
MO Center= -3.0D-01, 1.9D-01, 1.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.581956 2 C dxy 119 -2.671130 7 H s
37 2.129879 2 C py 25 1.786043 1 C dxy
83 -1.711854 3 C dxy 28 1.485580 1 C dyz
72 -1.391921 3 C s 12 1.285727 1 C py
66 1.205658 3 C py 126 1.008209 7 H py
Vector 120 Occ=0.000000D+00 E= 3.781065D+00
MO Center= 1.8D-02, -4.2D-02, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.988954 1 C s 68 2.887013 3 C s
83 -2.763758 3 C dxy 54 2.733126 2 C dxy
41 2.570203 2 C py 44 2.470096 2 C px
139 2.356195 9 H s 70 1.993841 3 C py
129 1.937542 8 H s 72 -1.907442 3 C s
Vector 121 Occ=0.000000D+00 E= 3.816514D+00
MO Center= -5.1D-01, 1.4D-01, -7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.692590 7 H s 56 -3.274644 2 C dyy
43 -2.677239 2 C s 35 -1.929830 2 C s
54 -1.879472 2 C dxy 129 1.878107 8 H s
39 1.813655 2 C s 14 1.726758 1 C s
72 1.697221 3 C s 82 1.602566 3 C dxx
Vector 122 Occ=0.000000D+00 E= 3.833412D+00
MO Center= -1.9D-01, -1.2D-01, 2.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.938321 9 H s 82 -3.408992 3 C dxx
119 -2.732727 7 H s 54 2.170385 2 C dxy
56 2.124196 2 C dyy 65 -2.104105 3 C px
64 -1.448984 3 C s 145 -1.412499 9 H px
37 1.018577 2 C py 85 0.904165 3 C dyy
Vector 123 Occ=0.000000D+00 E= 3.936852D+00
MO Center= 9.8D-01, -2.9D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.195195 2 C s 72 -0.888109 3 C s
14 -0.779600 1 C s 55 0.718254 2 C dxz
134 0.674316 8 H pz 124 0.670511 7 H pz
144 0.639649 9 H pz 137 -0.582721 8 H pz
127 -0.571012 7 H pz 86 -0.531702 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.962704D+00
MO Center= -3.1D-01, 1.4D-01, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.605380 3 C s 72 1.230184 3 C s
10 -1.001520 1 C s 6 0.915425 1 C s
56 0.912196 2 C dyy 39 -0.889017 2 C s
29 0.818269 1 C dzz 109 -0.689549 6 H s
65 0.675548 3 C px 43 -0.651771 2 C s
Vector 125 Occ=0.000000D+00 E= 3.973400D+00
MO Center= 6.8D-02, -4.5D-01, -9.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.996785 2 C s 14 -1.333932 1 C s
10 -0.750642 1 C s 72 -0.673250 3 C s
53 -0.662900 2 C dxx 143 -0.616649 9 H py
129 -0.574383 8 H s 83 0.514274 3 C dxy
100 0.501597 5 H s 112 0.492144 6 H px
Vector 126 Occ=0.000000D+00 E= 3.997515D+00
MO Center= 1.0D+00, -5.6D-01, 1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.905697 3 C dxz 78 0.873091 3 C dxz
144 -0.833995 9 H pz 147 0.765562 9 H pz
68 -0.647964 3 C s 54 -0.526734 2 C dxy
57 0.499531 2 C dyz 82 0.491389 3 C dxx
119 0.480540 7 H s 14 -0.453688 1 C s
Vector 127 Occ=0.000000D+00 E= 4.007733D+00
MO Center= 3.6D-01, 1.8D-02, 8.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.340049 3 C s 43 -1.110784 2 C s
124 -0.758790 7 H pz 134 0.660556 8 H pz
45 0.646406 2 C py 127 0.643269 7 H pz
51 0.545589 2 C dyz 137 -0.535374 8 H pz
57 -0.531534 2 C dyz 10 0.485820 1 C s
Vector 128 Occ=0.000000D+00 E= 4.040695D+00
MO Center= -4.8D-01, 2.7D-01, 7.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.517421 2 C s 72 -2.798985 3 C s
54 2.264624 2 C dxy 14 -2.084955 1 C s
10 -1.734162 1 C s 45 -1.510908 2 C py
82 -1.465783 3 C dxx 139 1.379985 9 H s
40 -1.225026 2 C px 8 0.982788 1 C py
Vector 129 Occ=0.000000D+00 E= 4.046221D+00
MO Center= -6.9D-01, 3.3D-01, -5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.355298 1 C s 72 -3.845342 3 C s
39 -2.948546 2 C s 68 1.865429 3 C s
45 -1.584885 2 C py 11 -1.434867 1 C px
36 -1.321470 2 C px 7 -1.299571 1 C px
6 1.279182 1 C s 27 1.282435 1 C dyy
Vector 130 Occ=0.000000D+00 E= 4.116331D+00
MO Center= -1.3D+00, 4.7D-01, 1.8D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.141112 1 C s 13 1.028183 1 C pz
43 -0.946635 2 C s 119 0.858822 7 H s
56 -0.744957 2 C dyy 64 0.725700 3 C s
94 0.694806 4 H pz 82 0.642885 3 C dxx
97 -0.626840 4 H pz 35 -0.600126 2 C s
Vector 131 Occ=0.000000D+00 E= 4.133497D+00
MO Center= -1.0D+00, 5.1D-02, -3.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.188320 2 C s 43 -1.065890 2 C s
12 -1.041482 1 C py 72 0.947078 3 C s
64 0.878009 3 C s 113 -0.836164 6 H py
116 0.840074 6 H py 28 0.809708 1 C dyz
68 -0.743148 3 C s 35 -0.727893 2 C s
Vector 132 Occ=0.000000D+00 E= 4.155951D+00
MO Center= 2.4D-01, -8.6D-03, -3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.684977 2 C s 10 -2.923654 1 C s
119 2.905627 7 H s 56 -2.680281 2 C dyy
35 -1.965865 2 C s 54 -1.782626 2 C dxy
14 1.768494 1 C s 40 -1.758031 2 C px
43 -1.759845 2 C s 82 1.533606 3 C dxx
Vector 133 Occ=0.000000D+00 E= 4.189161D+00
MO Center= -5.5D-01, -7.1D-03, -6.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.168431 3 C s 10 -2.371378 1 C s
72 -1.646731 3 C s 39 -1.602399 2 C s
40 -1.408073 2 C px 11 -1.322638 1 C px
70 1.314502 3 C py 41 1.194506 2 C py
43 1.123501 2 C s 69 -0.847753 3 C px
Vector 134 Occ=0.000000D+00 E= 4.240051D+00
MO Center= 2.1D-01, 3.9D-01, -2.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.484385 3 C s 39 -4.732640 2 C s
72 -2.440427 3 C s 41 2.425670 2 C py
53 2.217098 2 C dxx 43 2.121552 2 C s
64 -2.118981 3 C s 85 -2.066465 3 C dyy
35 1.834539 2 C s 70 1.801296 3 C py
Vector 135 Occ=0.000000D+00 E= 4.437696D+00
MO Center= 2.2D-02, 2.2D-02, -1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.264509 2 C s 14 2.813927 1 C s
139 2.764529 9 H s 68 -2.351067 3 C s
43 -2.275399 2 C s 82 -2.074054 3 C dxx
119 -2.048422 7 H s 129 1.751138 8 H s
54 1.377665 2 C dxy 145 -1.247930 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641758D+00
MO Center= 7.2D-01, -3.5D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.228831 1 C s 43 -3.741080 2 C s
129 -2.407019 8 H s 68 2.070310 3 C s
53 -1.960385 2 C dxx 85 1.965698 3 C dyy
44 1.876739 2 C px 35 -1.837025 2 C s
139 -1.744868 9 H s 6 1.633677 1 C s
Vector 137 Occ=0.000000D+00 E= 4.907828D+00
MO Center= 5.6D-02, 3.4D-01, -4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.132222 2 C dxx 6 2.074313 1 C s
139 -1.821543 9 H s 10 -1.808773 1 C s
7 1.668661 1 C px 24 1.652700 1 C dxx
36 1.481177 2 C px 64 1.380442 3 C s
82 1.365467 3 C dxx 29 1.286540 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.059842D+00
MO Center= 3.9D-02, -5.5D-01, 1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.608306 2 C px 14 1.559629 1 C s
73 -1.283310 3 C px 43 -1.101395 2 C s
130 -1.070070 8 H s 66 1.029552 3 C py
140 0.895666 9 H s 74 -0.822810 3 C py
8 -0.814042 1 C py 121 -0.773523 7 H s
Vector 139 Occ=0.000000D+00 E= 5.076420D+00
MO Center= -1.3D+00, 5.8D-01, -3.8D-01, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.184533 3 C s 43 1.993256 2 C s
9 1.439767 1 C pz 109 1.016115 6 H s
114 0.937527 6 H pz 89 -0.916235 4 H s
20 -0.854558 1 C dxz 44 0.694085 2 C px
74 -0.636021 3 C py 93 0.622834 4 H py
Vector 140 Occ=0.000000D+00 E= 5.160699D+00
MO Center= -5.7D-01, -1.7D-01, 6.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.159758 2 C dxy 119 -2.564220 7 H s
43 -2.258665 2 C s 66 1.767433 3 C py
37 1.618972 2 C py 72 1.625803 3 C s
139 1.626369 9 H s 82 -1.465826 3 C dxx
8 1.303176 1 C py 56 1.165986 2 C dyy
Vector 141 Occ=0.000000D+00 E= 5.194644D+00
MO Center= 8.4D-01, 4.9D-03, 9.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.047414 2 C py 83 -1.768837 3 C dxy
65 -1.752802 3 C px 66 1.733722 3 C py
56 -1.684932 2 C dyy 35 -1.672676 2 C s
43 -1.375343 2 C s 64 1.296155 3 C s
48 1.269291 2 C dxy 39 1.217215 2 C s
Vector 142 Occ=0.000000D+00 E= 8.651694D+00
MO Center= 7.0D-01, -2.1D-01, 8.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.348646 3 C s 39 4.662652 2 C s
43 -4.634037 2 C s 35 4.474009 2 C s
68 3.468579 3 C s 14 2.747528 1 C s
76 -2.287432 3 C dxx 79 -2.259543 3 C dyy
81 -2.264280 3 C dzz 47 -2.227247 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.810704D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.026497 1 C s 6 6.647205 1 C s
21 -3.160179 1 C dyy 23 -3.170889 1 C dzz
18 -3.128320 1 C dxx 27 -2.497637 1 C dyy
29 -2.408052 1 C dzz 24 -2.391484 1 C dxx
43 -2.211652 2 C s 2 -1.793869 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949815D+00
MO Center= 6.2D-01, -1.6D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.766261 2 C s 68 -5.912053 3 C s
35 4.391465 2 C s 64 -4.282279 3 C s
72 3.471952 3 C s 43 -3.449369 2 C s
10 -2.312731 1 C s 50 -2.309407 2 C dyy
52 -2.298253 2 C dzz 47 -2.264584 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463136D+01
MO Center= 6.8D-01, -2.5D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.404286 2 C s 64 5.009075 3 C s
39 4.981212 2 C s 68 4.703552 3 C s
35 3.489158 2 C s 60 -3.301295 3 C s
14 3.260158 1 C s 31 -2.856028 2 C s
53 -2.004928 2 C dxx 56 -1.980517 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531032D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.565271 1 C s 6 5.760259 1 C s
2 -4.422622 1 C s 39 -3.080460 2 C s
27 -2.779969 1 C dyy 23 -2.713549 1 C dzz
21 -2.696099 1 C dyy 18 -2.656657 1 C dxx
24 -2.629092 1 C dxx 29 -2.587312 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561810D+01
MO Center= 6.3D-01, -1.4D-01, 7.0D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.998813 2 C s 68 -6.822086 3 C s
43 -5.086628 2 C s 72 4.605345 3 C s
35 4.180153 2 C s 64 -3.727663 3 C s
31 -3.376093 2 C s 60 3.046907 3 C s
53 -2.464393 2 C dxx 58 -2.293365 2 C dzz
center of mass
--------------
x = 0.05175812 y = -0.00244058 z = 0.00384268
moments of inertia (a.u.)
------------------
69.419230612775 59.575805150294 -19.189630459878
59.575805150294 165.283449835318 9.789363278378
-19.189630459878 9.789363278378 218.204270415784
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.136993 -0.068496 -0.068496 0.000000
1 0 1 0 0.079631 0.039815 0.039815 -0.000000
1 0 0 1 -0.023953 -0.011977 -0.011977 -0.000000
2 2 0 0 -14.601277 -58.037179 -58.037179 101.473082
2 1 1 0 0.028872 17.776861 17.776861 -35.524849
2 1 0 1 0.190079 -5.894611 -5.894611 11.979301
2 0 2 0 -14.281498 -28.802675 -28.802675 43.323853
2 0 1 1 -0.123612 3.003818 3.003818 -6.131248
2 0 0 2 -16.334996 -11.782497 -11.782497 7.229998
Task times cpu: 17.9s wall: 18.3s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17373596 0.38242338 -0.14517742
2 C 6.0000 0.31666904 0.35246238 0.00402458
3 C 6.0000 1.05051504 -0.74368063 0.15562558
4 H 1.0000 -1.61284096 1.19834238 0.43338558
5 H 1.0000 -1.62025396 -0.54224063 0.22961458
6 H 1.0000 -1.46916896 0.50344238 -1.18707942
7 H 1.0000 0.81614604 1.31664038 -0.00679242
8 H 1.0000 0.60073204 -1.72906463 0.17492658
9 H 1.0000 2.12469704 -0.69435063 0.26910858
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8679712595
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22834
12 Bend 2 1 5 110.81267
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62065
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12106
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 138.41782
24 Torsion 3 2 1 5 19.99785
25 Torsion 3 2 1 6 -100.51676
26 Torsion 4 1 2 7 -41.02415
27 Torsion 5 1 2 7 -159.44412
28 Torsion 6 1 2 7 80.04127
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17373596 0.38242338 -0.14517742
C 0.31666904 0.35246238 0.00402458
C 1.05051504 -0.74368063 0.15562558
H -1.61284096 1.19834238 0.43338558
H -1.62025396 -0.54224063 0.22961458
H -1.46916896 0.50344238 -1.18707942
H 0.81614604 1.31664038 -0.00679242
H 0.60073204 -1.72906463 0.17492658
H 2.12469704 -0.69435063 0.26910858
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 353.4
Time prior to 1st pass: 353.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9506299463 -1.89D+02 3.94D-04 8.12D-03 357.6
d= 0,ls=0.0,diis 2 -117.9521416715 -1.51D-03 5.59D-05 5.39D-05 361.8
d= 0,ls=0.0,diis 3 -117.9521572675 -1.56D-05 1.38D-05 1.56D-06 366.0
d= 0,ls=0.0,diis 4 -117.9521570803 1.87D-07 5.72D-06 3.27D-06 370.2
Total DFT energy = -117.952157080326
One electron energy = -297.152401107148
Coulomb energy = 126.841283862919
Exchange-Corr. energy = -18.509011095579
Nuclear repulsion energy = 70.867971259482
Numeric. integr. density = 24.000005626247
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017899D+01
MO Center= 3.2D-01, 3.5D-01, 4.1D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564825 2 C s 31 0.452874 2 C s
39 0.068413 2 C s 43 -0.053113 2 C s
72 0.030749 3 C s 35 0.030052 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016929D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452970 1 C s
10 0.058371 1 C s 6 0.035697 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016318D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564842 3 C s 60 0.452956 3 C s
68 0.058119 3 C s 64 0.036654 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910558D-01
MO Center= 8.1D-02, 6.0D-02, 3.8D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343907 2 C s 64 0.256724 3 C s
6 0.252690 1 C s 39 0.138690 2 C s
31 -0.128639 2 C s 68 0.098391 3 C s
60 -0.096794 3 C s 2 -0.093368 1 C s
30 -0.086632 2 C s 10 0.080436 1 C s
Vector 5 Occ=2.000000D+00 E=-6.896776D-01
MO Center= -2.6D-01, 9.0D-03, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342230 1 C s 64 -0.307012 3 C s
10 0.149241 1 C s 2 -0.126225 1 C s
68 -0.117926 3 C s 36 -0.111957 2 C px
60 0.110436 3 C s 89 0.084805 4 H s
1 -0.084216 1 C s 109 0.080924 6 H s
Vector 6 Occ=2.000000D+00 E=-5.577707D-01
MO Center= 3.8D-01, -7.8D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301234 2 C s 64 -0.232656 3 C s
119 0.140030 7 H s 39 0.133420 2 C s
6 -0.129089 1 C s 129 -0.116635 8 H s
66 0.115243 3 C py 118 0.114421 7 H s
68 -0.110718 3 C s 31 -0.101835 2 C s
Vector 7 Occ=2.000000D+00 E=-4.709640D-01
MO Center= 4.8D-01, -5.5D-02, 8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206123 3 C px 139 0.173126 9 H s
37 0.159874 2 C py 61 0.152208 3 C px
138 0.125821 9 H s 119 0.122974 7 H s
8 0.121546 1 C py 33 0.118199 2 C py
69 0.098736 3 C px 89 0.097334 4 H s
Vector 8 Occ=2.000000D+00 E=-4.265560D-01
MO Center= 3.4D-02, -3.5D-01, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.226650 3 C py 129 -0.181501 8 H s
36 0.174753 2 C px 62 0.166652 3 C py
7 -0.156088 1 C px 37 -0.127027 2 C py
128 -0.124911 8 H s 32 0.122572 2 C px
70 0.116991 3 C py 99 0.117290 5 H s
Vector 9 Occ=2.000000D+00 E=-4.202918D-01
MO Center= -1.1D+00, 4.4D-01, -3.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274361 1 C pz 109 -0.217289 6 H s
5 0.196127 1 C pz 13 0.164723 1 C pz
108 -0.153764 6 H s 89 0.146518 4 H s
38 0.106799 2 C pz 88 0.102705 4 H s
110 -0.093677 6 H s 99 0.090386 5 H s
Vector 10 Occ=2.000000D+00 E=-3.747436D-01
MO Center= -5.7D-01, 1.7D-01, 6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.227012 1 C py 89 0.175318 4 H s
99 -0.167534 5 H s 4 0.163010 1 C py
65 -0.156491 3 C px 12 0.151190 1 C py
88 0.125214 4 H s 139 -0.122502 9 H s
37 -0.120646 2 C py 61 -0.114180 3 C px
Vector 11 Occ=2.000000D+00 E=-3.491811D-01
MO Center= 3.1D-01, -2.7D-02, 4.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.179890 7 H s 7 0.173701 1 C px
36 -0.167363 2 C px 129 -0.143321 8 H s
118 -0.132698 7 H s 139 0.132725 9 H s
37 -0.132004 2 C py 3 0.120081 1 C px
32 -0.114931 2 C px 65 0.115129 3 C px
Vector 12 Occ=2.000000D+00 E=-2.631948D-01
MO Center= 5.4D-01, -1.8D-01, 3.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274337 3 C pz 38 0.253670 2 C pz
71 0.235009 3 C pz 42 0.211622 2 C pz
63 0.183082 3 C pz 34 0.168031 2 C pz
109 0.104085 6 H s 110 0.092052 6 H s
9 -0.078808 1 C pz 89 -0.069871 4 H s
Vector 13 Occ=0.000000D+00 E=-4.550303D-03
MO Center= -6.1D-01, 4.8D-01, -4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.988178 1 C s 43 -3.693516 2 C s
72 2.517732 3 C s 44 1.779747 2 C px
121 -1.588989 7 H s 45 1.244280 2 C py
131 -1.062158 8 H s 91 -1.047100 4 H s
101 -0.995281 5 H s 111 -0.965457 6 H s
Vector 14 Occ=0.000000D+00 E=-1.522840D-03
MO Center= 5.2D-01, -3.4D-01, -2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.853816 3 C s 75 -0.782037 3 C pz
46 0.729385 2 C pz 111 0.731830 6 H s
43 -0.592287 2 C s 101 -0.523621 5 H s
45 0.433448 2 C py 42 0.413333 2 C pz
71 -0.353094 3 C pz 14 -0.329988 1 C s
Vector 15 Occ=0.000000D+00 E= 1.546449D-02
MO Center= 5.2D-01, 3.7D-01, 7.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.098825 1 C s 121 2.341897 7 H s
72 -2.083531 3 C s 141 1.774700 9 H s
101 -1.506698 5 H s 43 -1.493764 2 C s
45 -1.072057 2 C py 111 -0.820007 6 H s
91 -0.609460 4 H s 131 -0.557767 8 H s
Vector 16 Occ=0.000000D+00 E= 1.749980D-02
MO Center= 4.7D-01, -9.3D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.091374 3 C s 43 -3.549482 2 C s
131 -2.509291 8 H s 91 1.345140 4 H s
141 -1.223593 9 H s 121 1.141355 7 H s
111 0.530127 6 H s 15 0.512970 1 C px
74 -0.354262 3 C py 73 -0.320351 3 C px
Vector 17 Occ=0.000000D+00 E= 3.504944D-02
MO Center= -1.3D+00, 1.1D+00, -9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.288281 2 C s 72 -4.851425 3 C s
111 -3.985011 6 H s 91 2.923558 4 H s
17 -1.786055 1 C pz 45 -1.614924 2 C py
101 1.326363 5 H s 73 1.304414 3 C px
14 -1.079233 1 C s 46 0.747789 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.523477D-02
MO Center= 8.0D-01, -1.6D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.831433 9 H s 121 -5.119307 7 H s
131 -4.666830 8 H s 73 -3.708586 3 C px
43 3.569872 2 C s 44 3.141711 2 C px
74 -2.635793 3 C py 45 2.508935 2 C py
91 1.550647 4 H s 72 -1.007672 3 C s
Vector 19 Occ=0.000000D+00 E= 5.589329D-02
MO Center= -9.9D-01, -8.2D-01, 5.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.056514 5 H s 131 -3.757840 8 H s
91 -2.965507 4 H s 141 1.903923 9 H s
16 1.710023 1 C py 44 1.416189 2 C px
73 -1.241294 3 C px 74 -1.219041 3 C py
72 -1.183155 3 C s 111 -0.954423 6 H s
Vector 20 Occ=0.000000D+00 E= 7.931639D-02
MO Center= -6.4D-01, 1.9D-01, 5.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.796771 2 C s 14 -7.399352 1 C s
72 -6.582686 3 C s 121 3.752165 7 H s
15 -3.333257 1 C px 44 -3.028592 2 C px
45 -2.870051 2 C py 111 -2.576048 6 H s
131 2.024711 8 H s 17 -1.982709 1 C pz
Vector 21 Occ=0.000000D+00 E= 8.809423D-02
MO Center= 5.3D-01, -4.0D-01, -1.4D-04, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.156569 2 C s 72 -9.370126 3 C s
14 -6.590406 1 C s 45 -4.309347 2 C py
121 3.286283 7 H s 73 2.741863 3 C px
91 -2.221419 4 H s 15 -1.980007 1 C px
44 -1.898504 2 C px 16 1.721050 1 C py
Vector 22 Occ=0.000000D+00 E= 9.000071D-02
MO Center= -3.8D-01, -2.8D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.047091 2 C s 72 -11.505041 3 C s
45 -5.469082 2 C py 14 -4.487482 1 C s
16 3.231237 1 C py 101 2.739486 5 H s
73 2.631381 3 C px 74 -2.644215 3 C py
121 2.637740 7 H s 91 -2.599379 4 H s
Vector 23 Occ=0.000000D+00 E= 1.005518D-01
MO Center= -3.8D-01, 1.1D+00, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.177958 2 C s 14 -16.037485 1 C s
72 -10.242837 3 C s 73 5.245648 3 C px
45 -5.115398 2 C py 44 -4.935056 2 C px
15 -4.818651 1 C px 121 4.531558 7 H s
141 -4.381554 9 H s 131 3.592726 8 H s
Vector 24 Occ=0.000000D+00 E= 1.137029D-01
MO Center= 4.1D-01, 1.6D-02, 1.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.082077 2 C s 14 -10.619855 1 C s
44 -6.297102 2 C px 73 3.776532 3 C px
15 -2.004120 1 C px 141 -1.938210 9 H s
16 -1.892196 1 C py 74 -1.546964 3 C py
68 1.491487 3 C s 121 1.473710 7 H s
Vector 25 Occ=0.000000D+00 E= 1.224874D-01
MO Center= -8.5D-01, 5.0D-01, -3.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.941644 1 C s 72 3.568399 3 C s
44 3.548813 2 C px 101 -3.353576 5 H s
91 -3.057003 4 H s 43 -2.971346 2 C s
141 -2.305893 9 H s 111 -2.229040 6 H s
45 1.904184 2 C py 121 -1.753009 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377573D-01
MO Center= 3.3D-01, 2.5D-01, -7.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.439540 1 C s 72 -12.005410 3 C s
44 10.726847 2 C px 15 6.053922 1 C px
121 -5.660866 7 H s 74 -4.991081 3 C py
111 2.948725 6 H s 91 2.109407 4 H s
16 -2.028092 1 C py 17 1.790865 1 C pz
Vector 27 Occ=0.000000D+00 E= 1.380293D-01
MO Center= 2.7D-01, -1.5D-01, 1.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.743353 1 C s 72 -10.987460 3 C s
44 8.067972 2 C px 43 -6.197828 2 C s
74 -5.696799 3 C py 131 -4.595936 8 H s
15 3.851020 1 C px 101 -3.413737 5 H s
121 2.840053 7 H s 45 -2.632726 2 C py
Vector 28 Occ=0.000000D+00 E= 1.434032D-01
MO Center= 2.5D-01, -4.6D-01, 4.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.024385 3 C s 14 -5.503599 1 C s
91 4.238836 4 H s 131 -3.309793 8 H s
141 -3.120062 9 H s 111 -3.016308 6 H s
17 -2.622690 1 C pz 101 2.265733 5 H s
68 -2.169368 3 C s 44 -1.508716 2 C px
Vector 29 Occ=0.000000D+00 E= 1.466314D-01
MO Center= 4.5D-01, -1.1D+00, -3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.920015 1 C s 44 7.691303 2 C px
131 -6.884924 8 H s 74 -5.258139 3 C py
43 -4.357122 2 C s 101 4.135642 5 H s
15 3.666188 1 C px 46 3.025674 2 C pz
16 2.898030 1 C py 111 2.620139 6 H s
Vector 30 Occ=0.000000D+00 E= 1.596870D-01
MO Center= 6.5D-01, 1.6D-01, -1.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.968849 3 C s 45 11.801971 2 C py
14 -10.962962 1 C s 73 -10.483965 3 C px
121 -9.141024 7 H s 141 9.132014 9 H s
131 -6.144912 8 H s 15 -3.905030 1 C px
16 -2.782083 1 C py 101 -2.716207 5 H s
Vector 31 Occ=0.000000D+00 E= 1.652249D-01
MO Center= -1.0D-02, 7.5D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.902461 3 C s 43 -39.587100 2 C s
44 -14.743432 2 C px 45 13.843204 2 C py
74 13.408842 3 C py 14 -10.396732 1 C s
101 -8.003079 5 H s 131 5.686283 8 H s
111 5.210439 6 H s 16 -4.930771 1 C py
Vector 32 Occ=0.000000D+00 E= 1.827145D-01
MO Center= -1.0D+00, 3.8D-01, 4.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.982590 5 H s 131 3.968010 8 H s
91 3.728180 4 H s 121 -3.136979 7 H s
45 2.739789 2 C py 16 -2.437895 1 C py
90 -2.356119 4 H s 73 2.279053 3 C px
141 -2.275404 9 H s 74 1.764533 3 C py
Vector 33 Occ=0.000000D+00 E= 2.064656D-01
MO Center= -1.9D-01, 2.2D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.388523 3 C s 14 -16.200441 1 C s
44 -9.264133 2 C px 43 -7.384460 2 C s
73 -5.368595 3 C px 45 5.105204 2 C py
15 -5.032337 1 C px 74 4.393412 3 C py
141 3.496575 9 H s 110 2.706877 6 H s
Vector 34 Occ=0.000000D+00 E= 2.089061D-01
MO Center= 9.8D-02, -1.6D-01, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.554667 1 C s 43 -19.773733 2 C s
44 12.996215 2 C px 15 7.556771 1 C px
74 -5.066849 3 C py 72 -4.012944 3 C s
131 -3.962221 8 H s 130 -3.742694 8 H s
68 3.258669 3 C s 45 -2.677407 2 C py
Vector 35 Occ=0.000000D+00 E= 2.201295D-01
MO Center= 3.6D-01, -5.4D-02, -6.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.496108 2 C s 72 -52.610530 3 C s
14 -25.393882 1 C s 45 -18.107751 2 C py
74 -8.576008 3 C py 73 6.842539 3 C px
121 6.284456 7 H s 15 -6.015415 1 C px
39 -4.218001 2 C s 16 4.143646 1 C py
Vector 36 Occ=0.000000D+00 E= 2.595343D-01
MO Center= -2.1D-01, 2.7D-01, -1.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.008028 1 C s 44 15.507806 2 C px
72 -11.555663 3 C s 43 -7.371050 2 C s
15 7.023628 1 C px 74 -6.772786 3 C py
121 -6.349413 7 H s 73 -5.616484 3 C px
131 -5.423409 8 H s 141 5.251239 9 H s
Vector 37 Occ=0.000000D+00 E= 2.861095D-01
MO Center= -1.2D+00, 2.6D-01, -4.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.095350 1 C s 72 -14.376198 3 C s
10 8.170863 1 C s 45 -7.557624 2 C py
73 7.186835 3 C px 39 -5.744752 2 C s
110 -5.243812 6 H s 90 -4.758323 4 H s
100 -4.670538 5 H s 121 4.585924 7 H s
Vector 38 Occ=0.000000D+00 E= 3.476345D-01
MO Center= 3.1D-01, -1.6D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.823282 1 C s 43 -17.047828 2 C s
44 13.231563 2 C px 73 -12.521779 3 C px
45 11.177192 2 C py 72 10.990665 3 C s
121 -7.964268 7 H s 131 -7.271216 8 H s
141 7.125757 9 H s 74 -5.990492 3 C py
Vector 39 Occ=0.000000D+00 E= 3.710574D-01
MO Center= 3.5D-01, -3.9D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.820496 3 C s 68 9.041038 3 C s
39 -7.705745 2 C s 14 6.659031 1 C s
44 5.949349 2 C px 43 4.879179 2 C s
74 -4.786126 3 C py 41 4.144483 2 C py
70 3.932746 3 C py 45 -2.960901 2 C py
Vector 40 Occ=0.000000D+00 E= 4.057840D-01
MO Center= 1.2D-01, 7.4D-03, -1.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.626800 2 C s 72 -6.729210 3 C s
68 -6.064712 3 C s 14 -5.339352 1 C s
45 -4.713945 2 C py 121 2.631099 7 H s
44 -2.252621 2 C px 64 2.213347 3 C s
15 -2.066053 1 C px 10 1.822158 1 C s
Vector 41 Occ=0.000000D+00 E= 4.319542D-01
MO Center= -4.0D-01, 1.3D-01, 9.0D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.432318 2 C s 14 -8.959929 1 C s
39 -5.615183 2 C s 73 -3.930066 3 C px
10 -3.725386 1 C s 141 3.470365 9 H s
35 2.480216 2 C s 130 -2.483209 8 H s
110 2.359620 6 H s 131 -2.355559 8 H s
Vector 42 Occ=0.000000D+00 E= 4.409837D-01
MO Center= -1.3D-01, 1.7D-01, -9.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.888450 2 C s 72 -11.111368 3 C s
14 -8.439662 1 C s 10 -5.684324 1 C s
45 -4.129222 2 C py 74 -3.421847 3 C py
90 3.011224 4 H s 120 2.439132 7 H s
121 2.432096 7 H s 131 -2.206371 8 H s
Vector 43 Occ=0.000000D+00 E= 4.661005D-01
MO Center= -2.9D-01, 2.5D-02, -4.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.104939 2 C s 72 -9.457534 3 C s
45 -4.682192 2 C py 74 -4.230890 3 C py
44 4.100028 2 C px 68 -3.954962 3 C s
101 3.527556 5 H s 39 -3.290947 2 C s
131 -3.213119 8 H s 17 -2.872578 1 C pz
Vector 44 Occ=0.000000D+00 E= 4.686942D-01
MO Center= -5.9D-01, 4.2D-01, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.299637 2 C s 72 -4.298051 3 C s
45 -4.052299 2 C py 16 3.461325 1 C py
121 2.509245 7 H s 10 -2.489880 1 C s
101 2.263784 5 H s 120 2.191055 7 H s
68 -1.997868 3 C s 91 -1.742379 4 H s
Vector 45 Occ=0.000000D+00 E= 5.086112D-01
MO Center= 1.1D-01, -1.6D-01, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.047737 2 C s 72 -19.361015 3 C s
10 -10.570735 1 C s 14 -5.664354 1 C s
45 -5.575724 2 C py 39 3.784915 2 C s
6 3.245224 1 C s 73 2.622544 3 C px
130 2.234089 8 H s 74 -1.854009 3 C py
Vector 46 Occ=0.000000D+00 E= 5.159434D-01
MO Center= -2.1D-01, -4.9D-02, -2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.790308 1 C s 39 -3.779660 2 C s
72 -3.663762 3 C s 14 2.862558 1 C s
6 -2.695042 1 C s 45 -2.530314 2 C py
110 -2.377536 6 H s 68 2.339630 3 C s
120 1.884736 7 H s 130 -1.716380 8 H s
Vector 47 Occ=0.000000D+00 E= 5.259304D-01
MO Center= 5.4D-01, 7.0D-02, 6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.653954 3 C s 45 2.895704 2 C py
43 -1.826284 2 C s 10 -1.794694 1 C s
120 -1.631340 7 H s 68 1.547490 3 C s
121 -1.411667 7 H s 90 1.185508 4 H s
13 -1.022271 1 C pz 46 -0.969424 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.389760D-01
MO Center= 3.9D-01, -6.2D-01, 4.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.575243 3 C s 68 -11.188313 3 C s
39 8.354607 2 C s 43 -7.562836 2 C s
10 -5.412631 1 C s 64 3.683485 3 C s
44 -3.275880 2 C px 14 -3.253584 1 C s
35 -2.914757 2 C s 121 2.568176 7 H s
Vector 49 Occ=0.000000D+00 E= 5.509271D-01
MO Center= -5.7D-02, 1.6D-01, -1.5D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.975209 2 C s 72 -10.306160 3 C s
10 8.951155 1 C s 68 -5.066742 3 C s
140 3.317693 9 H s 6 -2.945524 1 C s
39 -2.840651 2 C s 74 -2.635162 3 C py
110 -2.433746 6 H s 14 -2.173455 1 C s
Vector 50 Occ=0.000000D+00 E= 5.600725D-01
MO Center= 1.3D-02, 3.9D-01, -4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.688281 2 C s 14 8.009929 1 C s
39 6.465955 2 C s 10 4.137231 1 C s
44 3.840453 2 C px 120 -2.656104 7 H s
110 -2.469017 6 H s 15 2.316779 1 C px
111 2.199697 6 H s 73 -2.051340 3 C px
Vector 51 Occ=0.000000D+00 E= 5.646958D-01
MO Center= -2.6D-01, 1.6D-01, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.901176 1 C s 72 -6.282895 3 C s
68 6.083380 3 C s 44 5.768224 2 C px
90 -2.914899 4 H s 15 2.725982 1 C px
91 2.679236 4 H s 74 -2.362796 3 C py
121 -1.983220 7 H s 43 -1.961859 2 C s
Vector 52 Occ=0.000000D+00 E= 5.813685D-01
MO Center= -7.5D-01, -4.7D-01, 1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.765894 2 C s 72 -12.606947 3 C s
10 -8.745568 1 C s 68 4.675465 3 C s
100 4.195037 5 H s 45 -4.057534 2 C py
14 -3.615094 1 C s 39 -3.201446 2 C s
131 2.589982 8 H s 6 2.380846 1 C s
Vector 53 Occ=0.000000D+00 E= 5.991719D-01
MO Center= -1.6D-03, 5.1D-02, -3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.520175 2 C s 72 -7.837721 3 C s
39 -7.791798 2 C s 14 -4.618702 1 C s
10 3.690841 1 C s 68 2.401762 3 C s
45 -2.330740 2 C py 44 -2.111997 2 C px
15 -2.092896 1 C px 111 -2.095558 6 H s
Vector 54 Occ=0.000000D+00 E= 6.035379D-01
MO Center= -7.6D-02, 1.6D-01, 3.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.470165 2 C s 72 -14.118974 3 C s
39 -13.072945 2 C s 10 8.263310 1 C s
45 -5.033367 2 C py 14 -4.632024 1 C s
44 -3.683266 2 C px 15 -3.305920 1 C px
35 3.193784 2 C s 11 3.138994 1 C px
Vector 55 Occ=0.000000D+00 E= 6.429308D-01
MO Center= 4.7D-01, -7.5D-02, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.989019 1 C s 43 3.801681 2 C s
39 -3.452958 2 C s 72 -3.197488 3 C s
110 -2.260677 6 H s 13 -1.778162 1 C pz
6 -1.485064 1 C s 42 1.123390 2 C pz
35 1.103856 2 C s 27 -1.005825 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.749559D-01
MO Center= 4.3D-01, -6.6D-02, 8.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.787890 1 C s 43 -5.599244 2 C s
39 3.743789 2 C s 10 -3.295799 1 C s
44 3.019462 2 C px 73 -2.097524 3 C px
72 2.050134 3 C s 130 -1.591857 8 H s
45 1.539140 2 C py 120 -1.356211 7 H s
Vector 57 Occ=0.000000D+00 E= 6.885866D-01
MO Center= 8.8D-01, -2.5D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.115436 1 C s 43 -13.014837 2 C s
44 10.245072 2 C px 73 -9.190660 3 C px
45 8.403760 2 C py 72 7.719502 3 C s
120 -6.204584 7 H s 121 -5.760630 7 H s
130 -5.766831 8 H s 10 5.351003 1 C s
Vector 58 Occ=0.000000D+00 E= 7.036348D-01
MO Center= -8.9D-01, 2.0D-01, -1.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.891775 1 C s 43 -11.477989 2 C s
10 -9.025274 1 C s 44 5.972136 2 C px
72 -5.361962 3 C s 15 4.808103 1 C px
39 4.727966 2 C s 40 -4.088321 2 C px
11 -3.854584 1 C px 110 -2.952330 6 H s
Vector 59 Occ=0.000000D+00 E= 7.234030D-01
MO Center= 7.4D-01, -1.9D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.286709 3 C s 43 -20.759127 2 C s
68 -15.573180 3 C s 39 15.256030 2 C s
41 -6.680351 2 C py 45 6.611292 2 C py
74 6.617843 3 C py 70 -6.460573 3 C py
44 -5.980390 2 C px 40 5.188341 2 C px
Vector 60 Occ=0.000000D+00 E= 7.868692D-01
MO Center= 1.7D-01, -6.3D-02, 8.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.581486 2 C s 41 -3.768461 2 C py
68 -3.667514 3 C s 69 3.381411 3 C px
72 3.278787 3 C s 40 -3.098046 2 C px
45 2.826032 2 C py 73 -2.806295 3 C px
119 2.473024 7 H s 10 -2.458198 1 C s
Vector 61 Occ=0.000000D+00 E= 7.970996D-01
MO Center= -3.0D-01, 3.3D-01, 1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.512907 1 C s 43 -4.593762 2 C s
10 -2.998770 1 C s 39 2.816546 2 C s
41 2.704316 2 C py 68 2.426403 3 C s
72 -2.401473 3 C s 44 2.080257 2 C px
12 -1.920480 1 C py 45 -1.730833 2 C py
Vector 62 Occ=0.000000D+00 E= 8.699470D-01
MO Center= -9.9D-01, 1.8D-01, -1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.106530 3 C px 40 2.070187 2 C px
41 1.397505 2 C py 14 1.190161 1 C s
72 -1.145405 3 C s 70 -0.952312 3 C py
120 -0.920070 7 H s 139 0.908131 9 H s
129 -0.894452 8 H s 119 -0.823903 7 H s
Vector 63 Occ=0.000000D+00 E= 9.170679D-01
MO Center= 1.1D+00, -9.7D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.518580 1 C s 69 3.464749 3 C px
40 -2.718013 2 C px 43 -2.725387 2 C s
44 2.467764 2 C px 39 2.324300 2 C s
70 2.082985 3 C py 139 -1.659755 9 H s
41 -1.503239 2 C py 72 -1.404752 3 C s
Vector 64 Occ=0.000000D+00 E= 9.379483D-01
MO Center= 2.0D-01, -9.6D-03, -9.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.735574 1 C s 39 -6.546713 2 C s
72 4.411772 3 C s 40 3.590856 2 C px
11 2.415557 1 C px 41 2.264478 2 C py
45 2.218118 2 C py 69 -1.785506 3 C px
68 1.656827 3 C s 120 -1.634427 7 H s
Vector 65 Occ=0.000000D+00 E= 9.481883D-01
MO Center= -1.1D-02, 2.5D-02, -6.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.993374 1 C s 40 4.393111 2 C px
39 -3.732953 2 C s 14 -3.589955 1 C s
72 3.438804 3 C s 11 2.368437 1 C px
68 -2.135497 3 C s 45 1.465834 2 C py
43 1.419109 2 C s 44 -1.248125 2 C px
Vector 66 Occ=0.000000D+00 E= 9.875282D-01
MO Center= -1.0D-02, 4.2D-01, -6.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.523424 1 C s 39 -1.831466 2 C s
10 1.794977 1 C s 89 1.239473 4 H s
27 -1.167534 1 C dyy 6 -1.118233 1 C s
28 -1.023195 1 C dyz 43 -0.973655 2 C s
42 -0.922019 2 C pz 68 0.916373 3 C s
Vector 67 Occ=0.000000D+00 E= 1.012732D+00
MO Center= 8.0D-01, -6.8D-01, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.743186 1 C s 39 -2.440463 2 C s
72 1.601858 3 C s 71 1.401203 3 C pz
40 1.377884 2 C px 42 -1.236770 2 C pz
137 -1.218350 8 H pz 14 -0.945670 1 C s
13 0.934679 1 C pz 127 0.748145 7 H pz
Vector 68 Occ=0.000000D+00 E= 1.051066D+00
MO Center= -6.8D-02, -8.4D-04, 5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.874504 2 C s 41 -4.521317 2 C py
43 -4.416986 2 C s 10 -4.267227 1 C s
72 3.763956 3 C s 35 -2.962746 2 C s
68 -2.931485 3 C s 58 -1.908069 2 C dzz
12 1.663638 1 C py 27 1.574144 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.094332D+00
MO Center= -7.8D-01, 7.7D-02, -6.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.143449 2 C s 72 -5.881449 3 C s
14 -5.107866 1 C s 68 -3.958005 3 C s
45 -3.365606 2 C py 12 -2.728971 1 C py
16 1.999335 1 C py 35 1.804226 2 C s
99 -1.791617 5 H s 10 -1.687903 1 C s
Vector 70 Occ=0.000000D+00 E= 1.104019D+00
MO Center= -1.8D-01, -8.0D-02, 4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.384283 1 C s 39 -4.259752 2 C s
35 2.113539 2 C s 13 2.025907 1 C pz
40 2.004354 2 C px 68 -1.951464 3 C s
43 1.751972 2 C s 89 -1.581109 4 H s
86 1.500101 3 C dyz 109 1.295115 6 H s
Vector 71 Occ=0.000000D+00 E= 1.141817D+00
MO Center= 7.4D-02, -2.7D-01, 8.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.612254 1 C s 70 3.144393 3 C py
40 -2.990857 2 C px 41 2.979433 2 C py
43 -2.858276 2 C s 68 2.601383 3 C s
44 2.158363 2 C px 12 -1.895792 1 C py
35 -1.840480 2 C s 10 -1.727323 1 C s
Vector 72 Occ=0.000000D+00 E= 1.159096D+00
MO Center= -6.4D-01, 1.9D-01, 2.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.858677 2 C s 14 -4.341797 1 C s
13 -3.283979 1 C pz 72 -2.610164 3 C s
12 2.290294 1 C py 68 -2.124395 3 C s
41 -2.079763 2 C py 44 -1.822115 2 C px
99 1.711421 5 H s 109 -1.656241 6 H s
Vector 73 Occ=0.000000D+00 E= 1.188027D+00
MO Center= -8.4D-01, 1.6D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.627779 1 C s 43 -5.166916 2 C s
72 4.965060 3 C s 11 4.289757 1 C px
35 -2.566673 2 C s 56 -2.302590 2 C dyy
64 2.003162 3 C s 6 -1.828367 1 C s
14 1.669143 1 C s 53 -1.601661 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.199987D+00
MO Center= -2.7D-01, 1.5D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.793672 3 C s 10 4.092453 1 C s
39 -3.645613 2 C s 64 -3.322683 3 C s
82 -2.395588 3 C dxx 40 2.143417 2 C px
12 -2.119827 1 C py 87 -2.074516 3 C dzz
85 -1.802509 3 C dyy 45 1.696110 2 C py
Vector 75 Occ=0.000000D+00 E= 1.219151D+00
MO Center= 1.6D-02, 6.8D-02, -7.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.138806 3 C s 43 -3.225121 2 C s
69 -2.489678 3 C px 39 -2.269548 2 C s
64 -2.016009 3 C s 72 1.904169 3 C s
41 1.721901 2 C py 10 -1.690903 1 C s
109 -1.580281 6 H s 26 1.537267 1 C dxz
Vector 76 Occ=0.000000D+00 E= 1.276071D+00
MO Center= 3.8D-01, 4.1D-02, 8.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.446966 3 C s 64 -2.288919 3 C s
72 -2.180598 3 C s 85 -1.942089 3 C dyy
82 -1.617087 3 C dxx 130 -1.482761 8 H s
69 -1.474116 3 C px 87 -1.429404 3 C dzz
41 1.368712 2 C py 83 -1.365385 3 C dxy
Vector 77 Occ=0.000000D+00 E= 1.302281D+00
MO Center= 3.6D-03, -7.7D-02, -2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.786918 3 C s 72 -7.651741 3 C s
10 -7.494546 1 C s 43 5.784655 2 C s
39 -4.857978 2 C s 40 -4.073950 2 C px
70 3.484904 3 C py 11 -3.454883 1 C px
41 2.819566 2 C py 69 -2.354944 3 C px
Vector 78 Occ=0.000000D+00 E= 1.309638D+00
MO Center= -3.9D-01, 6.4D-01, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.916994 1 C s 68 -6.787004 3 C s
40 6.706506 2 C px 72 5.690331 3 C s
43 -4.154378 2 C s 70 -2.570155 3 C py
41 -2.438118 2 C py 44 -1.796473 2 C px
11 1.642221 1 C px 27 -1.631538 1 C dyy
Vector 79 Occ=0.000000D+00 E= 1.382262D+00
MO Center= -2.8D-01, 1.8D-01, 7.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.281988 2 C s 43 -10.725356 2 C s
72 8.003086 3 C s 68 -4.023991 3 C s
41 -3.222334 2 C py 69 2.448894 3 C px
35 -2.273577 2 C s 45 2.176877 2 C py
58 -2.104606 2 C dzz 70 -1.954476 3 C py
Vector 80 Occ=0.000000D+00 E= 1.388814D+00
MO Center= -2.5D-01, 2.9D-01, -1.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.788895 2 C s 43 -11.757364 2 C s
72 8.583394 3 C s 68 -7.585590 3 C s
35 -3.281039 2 C s 41 -2.934654 2 C py
58 -2.860810 2 C dzz 56 -2.537561 2 C dyy
24 -2.360118 1 C dxx 11 -2.274106 1 C px
Vector 81 Occ=0.000000D+00 E= 1.409467D+00
MO Center= -4.9D-01, 9.4D-02, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.816933 3 C s 43 -6.937247 2 C s
68 -2.771060 3 C s 45 2.658857 2 C py
70 -2.407244 3 C py 74 2.361050 3 C py
41 -2.321192 2 C py 99 -2.325197 5 H s
13 2.265064 1 C pz 44 -2.092714 2 C px
Vector 82 Occ=0.000000D+00 E= 1.417385D+00
MO Center= 3.3D-01, 1.0D-01, -1.5D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.415438 3 C s 10 -4.247583 1 C s
70 2.346844 3 C py 129 2.020090 8 H s
41 1.835893 2 C py 27 1.797204 1 C dyy
83 -1.698239 3 C dxy 140 -1.630088 9 H s
25 -1.615856 1 C dxy 139 -1.597737 9 H s
Vector 83 Occ=0.000000D+00 E= 1.445085D+00
MO Center= -5.1D-01, 2.1D-01, -5.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.660621 1 C dyz 89 -2.698988 4 H s
41 2.442685 2 C py 44 1.975463 2 C px
10 1.965222 1 C s 109 1.850888 6 H s
99 1.748879 5 H s 57 -1.718289 2 C dyz
29 -1.658000 1 C dzz 120 -1.585749 7 H s
Vector 84 Occ=0.000000D+00 E= 1.447707D+00
MO Center= -3.9D-01, -1.5D-01, 1.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.571772 1 C s 39 -7.669226 2 C s
72 -5.791385 3 C s 43 5.085225 2 C s
68 4.802572 3 C s 29 -4.277306 1 C dzz
6 -3.936354 1 C s 24 -3.163297 1 C dxx
109 2.626532 6 H s 44 2.537356 2 C px
Vector 85 Occ=0.000000D+00 E= 1.479801D+00
MO Center= 4.6D-01, -3.6D-01, 3.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.719447 3 C s 10 9.060398 1 C s
72 -6.956504 3 C s 39 -6.906756 2 C s
85 -4.763078 3 C dyy 64 -4.248829 3 C s
35 3.711216 2 C s 6 -3.439265 1 C s
82 -3.098991 3 C dxx 43 2.937369 2 C s
Vector 86 Occ=0.000000D+00 E= 1.509736D+00
MO Center= 6.0D-01, -1.1D+00, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.315842 1 C s 68 7.561990 3 C s
44 6.093607 2 C px 43 -5.797376 2 C s
130 -4.006643 8 H s 39 -3.694511 2 C s
73 -3.190506 3 C px 121 -2.866139 7 H s
129 -2.864422 8 H s 45 2.839861 2 C py
Vector 87 Occ=0.000000D+00 E= 1.519659D+00
MO Center= 1.3D-01, 2.9D-01, -8.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.496350 2 C s 26 3.358029 1 C dxz
14 3.318761 1 C s 43 -3.328549 2 C s
109 -2.917265 6 H s 44 2.560322 2 C px
120 -2.550234 7 H s 55 2.395153 2 C dxz
73 -2.366870 3 C px 45 2.108297 2 C py
Vector 88 Occ=0.000000D+00 E= 1.537918D+00
MO Center= 2.8D-01, 3.3D-01, 8.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.865346 2 C s 39 -9.571334 2 C s
14 -9.019316 1 C s 72 -5.766795 3 C s
45 -4.417741 2 C py 44 -4.386646 2 C px
73 4.201719 3 C px 10 -3.874108 1 C s
68 3.736131 3 C s 120 3.567992 7 H s
Vector 89 Occ=0.000000D+00 E= 1.547226D+00
MO Center= -5.2D-01, -2.3D-01, -5.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.258140 1 C s 14 6.775271 1 C s
43 -4.533317 2 C s 100 -2.764466 5 H s
129 2.473145 8 H s 83 -2.408787 3 C dxy
139 -2.243737 9 H s 24 -2.148613 1 C dxx
110 -2.154683 6 H s 82 1.840159 3 C dxx
Vector 90 Occ=0.000000D+00 E= 1.589131D+00
MO Center= -7.3D-01, 1.5D-01, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.936615 1 C s 6 6.289203 1 C s
72 -5.197052 3 C s 10 -4.782676 1 C s
27 4.193560 1 C dyy 89 -3.724535 4 H s
29 3.593978 1 C dzz 11 -2.820659 1 C px
109 -2.593524 6 H s 24 2.541127 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.705402D+00
MO Center= -2.9D-01, 4.6D-01, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.990153 1 C s 54 5.007258 2 C dxy
10 -4.302214 1 C s 25 4.127601 1 C dxy
6 3.517863 1 C s 43 -3.421178 2 C s
99 -3.328136 5 H s 27 2.988682 1 C dyy
39 2.985398 2 C s 56 -2.777291 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.860956D+00
MO Center= 1.8D-01, -1.7D-02, -1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.846829 7 H s 56 7.175379 2 C dyy
82 -6.639840 3 C dxx 139 6.475603 9 H s
10 5.883160 1 C s 54 5.647046 2 C dxy
35 4.015178 2 C s 72 3.130957 3 C s
64 -2.914298 3 C s 39 -2.613212 2 C s
Vector 93 Occ=0.000000D+00 E= 1.988025D+00
MO Center= 4.4D-01, -3.0D-02, 3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.613904 2 C dxx 64 -6.488653 3 C s
129 6.401445 8 H s 85 -5.950445 3 C dyy
14 -5.890314 1 C s 6 -5.853118 1 C s
43 5.848056 2 C s 10 5.582422 1 C s
82 -5.326980 3 C dxx 35 4.715280 2 C s
Vector 94 Occ=0.000000D+00 E= 2.600385D+00
MO Center= -9.4D-01, 4.8D-01, -6.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.732922 2 C s 72 -3.957670 3 C s
89 -3.119459 4 H s 109 1.805349 6 H s
39 -1.351590 2 C s 13 1.335418 1 C pz
45 -1.318594 2 C py 17 -1.157623 1 C pz
14 -1.151461 1 C s 88 1.132416 4 H s
Vector 95 Occ=0.000000D+00 E= 2.670442D+00
MO Center= -1.0D+00, -1.4D-01, -6.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.625010 2 C s 99 3.465497 5 H s
68 -3.408176 3 C s 10 -3.020330 1 C s
139 -2.545061 9 H s 82 2.302278 3 C dxx
35 -2.081718 2 C s 109 -2.079889 6 H s
43 -2.057931 2 C s 56 -2.033934 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.749241D+00
MO Center= 6.0D-01, -1.5D-01, 7.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.704156 7 H s 129 -3.748195 8 H s
39 2.731551 2 C s 35 -2.446632 2 C s
56 -2.281588 2 C dyy 64 2.005802 3 C s
10 -1.976690 1 C s 41 -1.658922 2 C py
68 -1.582398 3 C s 70 -1.396774 3 C py
Vector 97 Occ=0.000000D+00 E= 2.763436D+00
MO Center= 3.5D-01, 5.1D-02, 7.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.592784 4 H s 43 -1.127948 2 C s
38 -1.120587 2 C pz 67 -0.994198 3 C pz
34 0.905319 2 C pz 68 0.906588 3 C s
14 0.849474 1 C s 39 -0.850005 2 C s
72 0.832861 3 C s 109 -0.817700 6 H s
Vector 98 Occ=0.000000D+00 E= 2.814755D+00
MO Center= 6.8D-01, -1.7D-01, 1.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.836661 3 C s 139 3.871149 9 H s
43 -3.271907 2 C s 14 -2.915584 1 C s
68 -2.599841 3 C s 129 2.524335 8 H s
45 2.499913 2 C py 109 -2.193061 6 H s
39 2.171968 2 C s 119 2.083119 7 H s
Vector 99 Occ=0.000000D+00 E= 2.895006D+00
MO Center= 6.7D-01, -3.2D-01, 1.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.264196 2 C pz 43 1.201543 2 C s
67 -1.202071 3 C pz 72 -1.134492 3 C s
99 -1.025785 5 H s 63 0.868550 3 C pz
34 -0.856046 2 C pz 139 -0.781507 9 H s
86 -0.740255 3 C dyz 14 -0.732234 1 C s
Vector 100 Occ=0.000000D+00 E= 2.953238D+00
MO Center= 4.7D-01, -2.3D-01, 3.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.578786 9 H s 39 3.388000 2 C s
69 2.967418 3 C px 6 2.820780 1 C s
99 -2.607228 5 H s 119 2.487002 7 H s
35 -2.313933 2 C s 109 -2.212839 6 H s
53 -2.138525 2 C dxx 41 -2.109769 2 C py
Vector 101 Occ=0.000000D+00 E= 3.031437D+00
MO Center= -4.6D-01, 7.5D-02, -5.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.023458 1 C s 43 -4.402840 2 C s
129 4.083029 8 H s 64 -3.788396 3 C s
89 3.801471 4 H s 109 3.686258 6 H s
6 -3.611392 1 C s 99 3.040371 5 H s
85 -2.726557 3 C dyy 82 -2.696429 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.106498D+00
MO Center= -1.0D-01, 1.1D-01, 5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.699292 4 H s 12 -1.358384 1 C py
99 -1.349261 5 H s 10 -1.022130 1 C s
51 0.923409 2 C dyz 119 0.867836 7 H s
54 -0.847521 2 C dxy 35 -0.794724 2 C s
78 0.746235 3 C dxz 139 -0.737381 9 H s
Vector 103 Occ=0.000000D+00 E= 3.156006D+00
MO Center= -3.3D-01, 9.9D-02, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.821733 1 C s 109 -2.363818 6 H s
119 -1.813475 7 H s 53 1.641179 2 C dxx
40 1.571837 2 C px 35 1.396232 2 C s
70 -1.236396 3 C py 72 1.226989 3 C s
13 -1.049858 1 C pz 85 -1.013984 3 C dyy
Vector 104 Occ=0.000000D+00 E= 3.163546D+00
MO Center= 3.7D-01, -3.1D-01, 4.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.615180 1 C s 40 1.222190 2 C px
13 1.213528 1 C pz 109 1.165421 6 H s
39 -1.136258 2 C s 80 -1.060866 3 C dyz
99 -1.056789 5 H s 26 -0.905441 1 C dxz
89 -0.873960 4 H s 70 -0.856226 3 C py
Vector 105 Occ=0.000000D+00 E= 3.171290D+00
MO Center= 5.2D-01, -3.8D-01, 9.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.305014 2 C s 72 -1.750057 3 C s
64 1.616072 3 C s 82 1.579474 3 C dxx
139 -1.491923 9 H s 68 -1.307347 3 C s
10 1.223067 1 C s 39 -1.227144 2 C s
109 -1.153088 6 H s 54 1.048782 2 C dxy
Vector 106 Occ=0.000000D+00 E= 3.197524D+00
MO Center= -5.8D-03, 8.8D-02, -5.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.284206 1 C s 40 2.437840 2 C px
119 -2.409537 7 H s 68 2.103476 3 C s
41 1.652395 2 C py 69 -1.652498 3 C px
89 -1.571776 4 H s 64 -1.539024 3 C s
85 -1.309348 3 C dyy 53 1.104240 2 C dxx
Vector 107 Occ=0.000000D+00 E= 3.229527D+00
MO Center= -5.0D-01, 7.1D-02, 1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.580506 3 C s 43 -1.832255 2 C s
99 1.769865 5 H s 25 -1.670573 1 C dxy
14 1.566726 1 C s 41 1.268066 2 C py
39 -1.120715 2 C s 72 1.080099 3 C s
45 1.016947 2 C py 69 -1.017226 3 C px
Vector 108 Occ=0.000000D+00 E= 3.257749D+00
MO Center= 4.5D-02, -2.5D-02, -3.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.468093 3 C s 40 1.717211 2 C px
10 1.560272 1 C s 69 -1.486733 3 C px
41 1.431593 2 C py 83 -1.361730 3 C dxy
119 -1.240495 7 H s 26 1.223210 1 C dxz
43 -1.208416 2 C s 85 -0.920005 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.384514D+00
MO Center= 4.6D-01, 1.4D-01, 3.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.493852 1 C s 40 3.466346 2 C px
39 -2.972529 2 C s 72 2.364568 3 C s
85 -1.850432 3 C dyy 45 1.685971 2 C py
11 1.674824 1 C px 129 1.675575 8 H s
53 1.643345 2 C dxx 120 -1.643205 7 H s
Vector 110 Occ=0.000000D+00 E= 3.407857D+00
MO Center= -1.3D-01, -5.4D-02, 2.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.817881 1 C s 72 4.876686 3 C s
43 -3.586585 2 C s 40 3.457330 2 C px
68 -3.131247 3 C s 11 2.477251 1 C px
6 -1.832443 1 C s 27 -1.701295 1 C dyy
70 -1.532352 3 C py 45 1.408768 2 C py
Vector 111 Occ=0.000000D+00 E= 3.436655D+00
MO Center= -6.7D-02, 1.7D-01, -2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.591404 3 C s 72 -3.033670 3 C s
44 2.160413 2 C px 41 2.084940 2 C py
89 -2.092417 4 H s 39 -1.836363 2 C s
43 1.841749 2 C s 14 1.634120 1 C s
69 -1.466090 3 C px 74 -1.468128 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482625D+00
MO Center= 1.4D-01, -2.7D-01, 4.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.931283 9 H s 64 -1.974209 3 C s
65 -1.868227 3 C px 145 -1.674358 9 H px
82 -1.576478 3 C dxx 25 1.243496 1 C dxy
85 -1.029211 3 C dyy 10 -0.983468 1 C s
129 0.958125 8 H s 140 0.952233 9 H s
Vector 113 Occ=0.000000D+00 E= 3.521989D+00
MO Center= -2.9D-01, 1.8D-01, -2.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.108236 4 H s 13 -1.911469 1 C pz
99 1.873540 5 H s 129 -1.745932 8 H s
27 -1.552562 1 C dyy 55 -1.524860 2 C dxz
64 1.488904 3 C s 43 1.471246 2 C s
6 -1.329100 1 C s 72 -1.297155 3 C s
Vector 114 Occ=0.000000D+00 E= 3.553450D+00
MO Center= -3.6D-01, 8.4D-02, -9.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.705164 5 H s 129 -2.109781 8 H s
64 2.035940 3 C s 68 -2.012708 3 C s
8 1.624148 1 C py 12 1.529726 1 C py
26 1.438811 1 C dxz 39 1.409768 2 C s
9 -1.387128 1 C pz 85 1.388957 3 C dyy
Vector 115 Occ=0.000000D+00 E= 3.598991D+00
MO Center= -3.6D-01, 9.0D-02, -7.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.167628 6 H s 39 2.504950 2 C s
43 -2.462016 2 C s 9 2.435964 1 C pz
89 -1.957207 4 H s 13 1.614501 1 C pz
129 -1.593192 8 H s 66 -1.577066 3 C py
72 1.386611 3 C s 28 1.366176 1 C dyz
Vector 116 Occ=0.000000D+00 E= 3.613863D+00
MO Center= -4.0D-01, 2.2D-01, -4.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.789510 2 C s 89 2.707112 4 H s
8 -2.231453 1 C py 99 -2.040396 5 H s
28 -1.958276 1 C dyz 12 -1.945497 1 C py
14 1.903859 1 C s 53 1.785055 2 C dxx
119 -1.756873 7 H s 11 -1.544389 1 C px
Vector 117 Occ=0.000000D+00 E= 3.662390D+00
MO Center= -7.0D-02, -9.9D-03, -1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.499066 8 H s 64 4.432955 3 C s
43 3.860603 2 C s 39 -3.764488 2 C s
85 3.648817 3 C dyy 53 -3.350684 2 C dxx
139 -3.103863 9 H s 82 2.940175 3 C dxx
14 -2.797030 1 C s 119 2.495670 7 H s
Vector 118 Occ=0.000000D+00 E= 3.679309D+00
MO Center= 4.5D-01, -1.0D-01, 4.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.239028 2 C s 43 -1.748388 2 C s
99 1.698391 5 H s 64 -1.511924 3 C s
72 1.494881 3 C s 57 -1.379955 2 C dyz
82 -1.290855 3 C dxx 68 -1.275075 3 C s
139 1.221640 9 H s 41 -1.200421 2 C py
Vector 119 Occ=0.000000D+00 E= 3.746426D+00
MO Center= -2.1D-01, 1.7D-01, 2.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.686775 2 C dxy 119 -2.460131 7 H s
83 -2.295370 3 C dxy 37 2.185041 2 C py
25 1.802608 1 C dxy 72 -1.653663 3 C s
66 1.550030 3 C py 28 1.261734 1 C dyz
129 1.255343 8 H s 12 1.199900 1 C py
Vector 120 Occ=0.000000D+00 E= 3.784536D+00
MO Center= -1.8D-01, 1.4D-03, 1.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.960341 1 C s 68 2.649800 3 C s
83 -2.495439 3 C dxy 44 2.449298 2 C px
41 2.385971 2 C py 139 2.281791 9 H s
54 2.103801 2 C dxy 129 1.935641 8 H s
72 -1.830180 3 C s 70 1.765900 3 C py
Vector 121 Occ=0.000000D+00 E= 3.818693D+00
MO Center= -4.8D-01, 1.2D-01, -9.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.757303 7 H s 56 -3.243691 2 C dyy
43 -2.452522 2 C s 54 -2.036611 2 C dxy
35 -1.934447 2 C s 129 1.909604 8 H s
39 1.795644 2 C s 6 -1.573126 1 C s
72 1.561339 3 C s 14 1.510088 1 C s
Vector 122 Occ=0.000000D+00 E= 3.831889D+00
MO Center= -1.1D-01, -1.5D-01, 3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.162114 9 H s 82 -3.594780 3 C dxx
119 -3.001071 7 H s 54 2.452427 2 C dxy
65 -2.224357 3 C px 56 2.175145 2 C dyy
64 -1.522980 3 C s 145 -1.491532 9 H px
37 1.166510 2 C py 68 1.092082 3 C s
Vector 123 Occ=0.000000D+00 E= 3.936612D+00
MO Center= 9.9D-01, -2.7D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.190070 2 C s 72 -0.907368 3 C s
14 -0.734351 1 C s 55 0.719067 2 C dxz
124 0.678178 7 H pz 134 0.663010 8 H pz
144 0.644208 9 H pz 127 -0.575169 7 H pz
137 -0.574743 8 H pz 86 -0.528583 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.959819D+00
MO Center= -6.9D-01, 2.4D-01, -2.8D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.407468 3 C s 72 1.313040 3 C s
43 -1.027187 2 C s 6 0.829740 1 C s
29 0.827290 1 C dzz 39 -0.813360 2 C s
109 -0.798868 6 H s 56 0.757026 2 C dyy
112 -0.714128 6 H px 10 -0.664828 1 C s
Vector 125 Occ=0.000000D+00 E= 3.980366D+00
MO Center= 4.6D-01, -5.0D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.971440 2 C s 14 -1.545040 1 C s
10 -1.011618 1 C s 53 -0.784397 2 C dxx
143 -0.740760 9 H py 56 0.669112 2 C dyy
129 -0.627213 8 H s 100 0.590803 5 H s
146 0.510968 9 H py 72 -0.508365 3 C s
Vector 126 Occ=0.000000D+00 E= 3.997186D+00
MO Center= 1.1D+00, -4.2D-01, 9.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.899392 3 C dxz 78 0.859976 3 C dxz
144 -0.857856 9 H pz 147 0.784706 9 H pz
14 -0.600585 1 C s 68 -0.574928 3 C s
57 0.538600 2 C dyz 43 0.474680 2 C s
82 0.450582 3 C dxx 127 -0.419685 7 H pz
Vector 127 Occ=0.000000D+00 E= 4.009341D+00
MO Center= 1.7D-01, -5.0D-02, 5.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.638427 3 C s 43 -1.174818 2 C s
45 0.829106 2 C py 68 -0.771947 3 C s
10 0.730142 1 C s 40 0.695743 2 C px
124 -0.660630 7 H pz 134 0.658147 8 H pz
54 -0.584329 2 C dxy 127 0.547435 7 H pz
Vector 128 Occ=0.000000D+00 E= 4.031715D+00
MO Center= -3.5D-01, 2.8D-01, 8.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.469531 3 C s 43 3.399734 2 C s
54 2.009018 2 C dxy 45 -1.777075 2 C py
10 -1.672736 1 C s 40 -1.418546 2 C px
82 -1.259983 3 C dxx 139 1.048029 9 H s
8 1.012996 1 C py 73 0.966258 3 C px
Vector 129 Occ=0.000000D+00 E= 4.046807D+00
MO Center= -6.5D-01, 2.5D-01, -4.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.677493 1 C s 72 -3.204498 3 C s
39 -2.936739 2 C s 68 1.765286 3 C s
36 -1.345684 2 C px 119 1.341428 7 H s
129 -1.315555 8 H s 7 -1.303355 1 C px
11 -1.303923 1 C px 27 1.219726 1 C dyy
Vector 130 Occ=0.000000D+00 E= 4.117384D+00
MO Center= -1.4D+00, 3.5D-01, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.066155 1 C s 13 1.031890 1 C pz
43 -0.867084 2 C s 119 0.812372 7 H s
56 -0.672594 2 C dyy 64 0.673328 3 C s
82 0.644281 3 C dxx 104 0.631281 5 H pz
94 0.600276 4 H pz 26 -0.589889 1 C dxz
Vector 131 Occ=0.000000D+00 E= 4.133692D+00
MO Center= -1.2D+00, 3.4D-01, -5.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.189235 1 C py 43 1.009988 2 C s
72 -0.994291 3 C s 113 0.925823 6 H py
116 -0.923809 6 H py 28 -0.840247 1 C dyz
64 -0.703000 3 C s 85 -0.642479 3 C dyy
22 0.616782 1 C dyz 41 -0.544695 2 C py
Vector 132 Occ=0.000000D+00 E= 4.152344D+00
MO Center= 1.8D-01, -6.0D-02, 6.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.929533 2 C s 10 -3.202295 1 C s
119 3.118821 7 H s 56 -2.778015 2 C dyy
43 -2.236564 2 C s 35 -2.223647 2 C s
14 2.141336 1 C s 40 -1.825631 2 C px
54 -1.807976 2 C dxy 82 1.664082 3 C dxx
Vector 133 Occ=0.000000D+00 E= 4.193015D+00
MO Center= -1.3D-01, -3.1D-01, 9.4D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.842309 3 C s 39 -2.551644 2 C s
72 -2.166256 3 C s 10 -1.931464 1 C s
43 1.803374 2 C s 70 1.545008 3 C py
40 -1.352432 2 C px 64 -1.286700 3 C s
41 1.278370 2 C py 56 1.279136 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.244017D+00
MO Center= 3.3D-02, 5.6D-01, -5.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.908178 3 C s 39 -4.161608 2 C s
41 2.336203 2 C py 72 -2.285833 3 C s
53 2.184420 2 C dxx 85 -2.001372 3 C dyy
43 1.858748 2 C s 64 -1.799222 3 C s
70 1.577072 3 C py 35 1.507521 2 C s
Vector 135 Occ=0.000000D+00 E= 4.439247D+00
MO Center= 1.9D-02, 2.9D-02, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.251582 2 C s 14 3.041827 1 C s
139 2.759973 9 H s 43 -2.329486 2 C s
68 -2.334629 3 C s 82 -2.077354 3 C dxx
119 -2.082892 7 H s 129 1.765599 8 H s
54 1.366991 2 C dxy 64 -1.261207 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642143D+00
MO Center= 7.2D-01, -3.5D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.235272 1 C s 43 -3.726886 2 C s
129 -2.420275 8 H s 68 2.010772 3 C s
53 -1.979583 2 C dxx 85 1.986274 3 C dyy
44 1.881855 2 C px 35 -1.861107 2 C s
139 -1.779007 9 H s 6 1.668078 1 C s
Vector 137 Occ=0.000000D+00 E= 4.909520D+00
MO Center= 5.6D-02, 3.5D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.151842 2 C dxx 6 2.136495 1 C s
10 -1.859089 1 C s 139 -1.843230 9 H s
24 1.683733 1 C dxx 7 1.670415 1 C px
36 1.498735 2 C px 64 1.390824 3 C s
82 1.380554 3 C dxx 29 1.326767 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.059255D+00
MO Center= 3.1D-02, -5.1D-01, 1.5D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.549242 1 C s 44 1.540512 2 C px
73 -1.256018 3 C px 43 -1.181880 2 C s
130 -1.048044 8 H s 66 1.033825 3 C py
140 0.870599 9 H s 8 -0.828310 1 C py
74 -0.771024 3 C py 45 0.764601 2 C py
Vector 139 Occ=0.000000D+00 E= 5.072959D+00
MO Center= -1.2D+00, 5.2D-01, -3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.853544 3 C s 43 -1.512768 2 C s
9 -1.430724 1 C pz 109 -1.004238 6 H s
44 -0.924316 2 C px 114 -0.902634 6 H pz
20 0.871510 1 C dxz 89 0.854578 4 H s
74 0.724246 3 C py 68 -0.580690 3 C s
Vector 140 Occ=0.000000D+00 E= 5.170247D+00
MO Center= -4.5D-01, -1.7D-01, 4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.298545 2 C dxy 43 -2.809440 2 C s
119 -2.711623 7 H s 72 2.136043 3 C s
37 2.024282 2 C py 66 2.030272 3 C py
139 1.803589 9 H s 82 -1.414457 3 C dxx
8 1.276919 1 C py 129 1.281793 8 H s
Vector 141 Occ=0.000000D+00 E= 5.198591D+00
MO Center= 6.4D-01, 4.6D-03, 8.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.999779 2 C dyy 35 1.746565 2 C s
37 -1.675191 2 C py 65 1.618034 3 C px
83 1.564028 3 C dxy 64 -1.373384 3 C s
66 -1.377085 3 C py 48 -1.212512 2 C dxy
82 -1.172804 3 C dxx 39 -0.987226 2 C s
Vector 142 Occ=0.000000D+00 E= 8.652457D+00
MO Center= 7.0D-01, -2.1D-01, 8.1D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.355373 3 C s 43 -4.830041 2 C s
39 4.686067 2 C s 35 4.465170 2 C s
68 3.478192 3 C s 14 2.754293 1 C s
76 -2.289801 3 C dxx 79 -2.261436 3 C dyy
81 -2.266275 3 C dzz 47 -2.225584 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.810942D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.050150 1 C s 6 6.659144 1 C s
21 -3.162042 1 C dyy 23 -3.173000 1 C dzz
18 -3.129826 1 C dxx 27 -2.494963 1 C dyy
29 -2.404048 1 C dzz 24 -2.390497 1 C dxx
43 -2.193580 2 C s 2 -1.794966 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949412D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.757857 2 C s 68 -5.909924 3 C s
35 4.396798 2 C s 64 -4.278072 3 C s
43 -3.540466 2 C s 72 3.557057 3 C s
50 -2.311551 2 C dyy 52 -2.300438 2 C dzz
10 -2.260111 1 C s 47 -2.266653 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463630D+01
MO Center= 6.8D-01, -2.5D-01, 8.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.610553 2 C s 64 -5.035443 3 C s
39 -4.975737 2 C s 68 -4.736228 3 C s
35 -3.463597 2 C s 60 3.315575 3 C s
14 -3.275366 1 C s 31 2.840277 2 C s
53 2.000229 2 C dxx 76 1.987227 3 C dxx
Vector 146 Occ=0.000000D+00 E= 3.531285D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.584529 1 C s 6 5.737928 1 C s
2 -4.409156 1 C s 39 -3.264744 2 C s
27 -2.772127 1 C dyy 23 -2.705549 1 C dzz
21 -2.688249 1 C dyy 18 -2.647445 1 C dxx
24 -2.621631 1 C dxx 29 -2.582020 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561777D+01
MO Center= 6.1D-01, -1.3D-01, 6.9D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.928821 2 C s 68 -6.774797 3 C s
43 -5.206053 2 C s 72 4.685918 3 C s
35 4.177714 2 C s 64 -3.701290 3 C s
31 -3.367811 2 C s 60 3.035811 3 C s
53 -2.475226 2 C dxx 58 -2.283105 2 C dzz
center of mass
--------------
x = 0.05175692 y = -0.00235306 z = 0.00387217
moments of inertia (a.u.)
------------------
69.412670381570 59.562026042346 -19.192383879042
59.562026042346 165.283541300925 9.800651152696
-19.192383879042 9.800651152696 218.197528667879
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.135990 -0.067995 -0.067995 -0.000000
1 0 1 0 0.082476 0.041238 0.041238 -0.000000
1 0 0 1 -0.022931 -0.011465 -0.011465 -0.000000
2 2 0 0 -14.593007 -58.033026 -58.033026 101.473044
2 1 1 0 0.026689 17.769061 17.769061 -35.511433
2 1 0 1 0.190044 -5.895952 -5.895952 11.981947
2 0 2 0 -14.284305 -28.800768 -28.800768 43.317232
2 0 1 1 -0.128853 3.006805 3.006805 -6.142463
2 0 0 2 -16.337063 -11.783592 -11.783592 7.230121
Task times cpu: 17.7s wall: 18.5s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17373846 0.38252888 -0.14513129
2 C 6.0000 0.31666654 0.35256788 0.00407071
3 C 6.0000 1.05051254 -0.74357513 0.15567171
4 H 1.0000 -1.62076046 1.14139688 0.50105871
5 H 1.0000 -1.61265446 -0.57495913 0.14713571
6 H 1.0000 -1.46879646 0.59089088 -1.17324229
7 H 1.0000 0.81614354 1.31674588 -0.00674629
8 H 1.0000 0.60072954 -1.72895913 0.17497271
9 H 1.0000 2.12469454 -0.69424513 0.26915471
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8696360020
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81265
13 Bend 2 1 6 111.53989
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62067
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12101
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 133.41781
24 Torsion 3 2 1 5 14.99783
25 Torsion 3 2 1 6 -105.51673
26 Torsion 4 1 2 7 -46.02416
27 Torsion 5 1 2 7 -164.44414
28 Torsion 6 1 2 7 75.04130
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17373846 0.38252888 -0.14513129
C 0.31666654 0.35256788 0.00407071
C 1.05051254 -0.74357513 0.15567171
H -1.62076046 1.14139688 0.50105871
H -1.61265446 -0.57495913 0.14713571
H -1.46879646 0.59089088 -1.17324229
H 0.81614354 1.31674588 -0.00674629
H 0.60072954 -1.72895913 0.17497271
H 2.12469454 -0.69424513 0.26915471
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 371.9
Time prior to 1st pass: 371.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9509648643 -1.89D+02 3.98D-04 8.12D-03 376.1
d= 0,ls=0.0,diis 2 -117.9524718107 -1.51D-03 5.45D-05 5.36D-05 380.5
d= 0,ls=0.0,diis 3 -117.9524872858 -1.55D-05 1.11D-05 1.46D-06 384.7
d= 0,ls=0.0,diis 4 -117.9524870932 1.93D-07 5.78D-06 3.20D-06 388.9
Total DFT energy = -117.952487093185
One electron energy = -297.154545271204
Coulomb energy = 126.841248392738
Exchange-Corr. energy = -18.508826216675
Nuclear repulsion energy = 70.869636001957
Numeric. integr. density = 24.000005535988
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017910D+01
MO Center= 3.2D-01, 3.5D-01, 4.2D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564826 2 C s 31 0.452872 2 C s
39 0.068455 2 C s 43 -0.054951 2 C s
72 0.032676 3 C s 35 0.030015 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016940D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452967 1 C s
10 0.058642 1 C s 6 0.035770 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016326D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564842 3 C s 60 0.452957 3 C s
68 0.057991 3 C s 64 0.036683 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911030D-01
MO Center= 8.1D-02, 6.0D-02, 3.8D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343850 2 C s 64 0.256725 3 C s
6 0.252486 1 C s 39 0.139250 2 C s
31 -0.128641 2 C s 68 0.098358 3 C s
60 -0.096805 3 C s 2 -0.093354 1 C s
30 -0.086633 2 C s 10 0.080001 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897111D-01
MO Center= -2.6D-01, 9.6D-03, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342427 1 C s 64 -0.306878 3 C s
10 0.148992 1 C s 2 -0.126248 1 C s
68 -0.118262 3 C s 36 -0.111983 2 C px
60 0.110414 3 C s 1 -0.084231 1 C s
89 0.084257 4 H s 109 0.081416 6 H s
Vector 6 Occ=2.000000D+00 E=-5.578790D-01
MO Center= 3.8D-01, -7.8D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301176 2 C s 64 -0.232586 3 C s
119 0.140249 7 H s 39 0.133231 2 C s
6 -0.128987 1 C s 129 -0.116696 8 H s
66 0.115186 3 C py 118 0.114447 7 H s
68 -0.110719 3 C s 31 -0.101825 2 C s
Vector 7 Occ=2.000000D+00 E=-4.710713D-01
MO Center= 4.7D-01, -6.4D-02, 7.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206114 3 C px 139 0.172991 9 H s
37 0.159522 2 C py 61 0.152227 3 C px
138 0.125888 9 H s 119 0.122917 7 H s
8 0.121731 1 C py 33 0.117960 2 C py
69 0.098739 3 C px 7 -0.093079 1 C px
Vector 8 Occ=2.000000D+00 E=-4.263949D-01
MO Center= 4.2D-02, -3.7D-01, 4.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.227632 3 C py 129 -0.181798 8 H s
36 0.175397 2 C px 62 0.167383 3 C py
7 -0.158219 1 C px 37 -0.127306 2 C py
128 -0.125163 8 H s 32 0.123012 2 C px
99 0.123215 5 H s 70 0.118026 3 C py
Vector 9 Occ=2.000000D+00 E=-4.202615D-01
MO Center= -1.2D+00, 4.9D-01, -2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275633 1 C pz 109 -0.215998 6 H s
5 0.197002 1 C pz 13 0.164941 1 C pz
89 0.161293 4 H s 108 -0.152820 6 H s
88 0.113122 4 H s 38 0.105756 2 C pz
110 -0.093927 6 H s 90 0.074079 4 H s
Vector 10 Occ=2.000000D+00 E=-3.747341D-01
MO Center= -5.7D-01, 1.4D-01, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.228008 1 C py 99 -0.174219 5 H s
89 0.164925 4 H s 4 0.163889 1 C py
65 -0.155821 3 C px 12 0.151602 1 C py
37 -0.121557 2 C py 139 -0.121774 9 H s
98 -0.119210 5 H s 88 0.117547 4 H s
Vector 11 Occ=2.000000D+00 E=-3.494467D-01
MO Center= 3.1D-01, -3.4D-02, 4.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.178964 7 H s 7 0.174562 1 C px
36 -0.168340 2 C px 129 -0.143690 8 H s
139 0.133374 9 H s 118 -0.132353 7 H s
37 -0.131170 2 C py 3 0.120707 1 C px
65 0.116391 3 C px 32 -0.115567 2 C px
Vector 12 Occ=2.000000D+00 E=-2.634050D-01
MO Center= 5.4D-01, -1.8D-01, 4.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274280 3 C pz 38 0.253641 2 C pz
71 0.235128 3 C pz 42 0.211166 2 C pz
63 0.183107 3 C pz 34 0.168007 2 C pz
109 0.102432 6 H s 110 0.089600 6 H s
9 -0.077961 1 C pz 89 -0.076875 4 H s
Vector 13 Occ=0.000000D+00 E=-4.569461D-03
MO Center= -6.1D-01, 4.8D-01, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.053797 1 C s 43 -3.691135 2 C s
72 2.484859 3 C s 44 1.804164 2 C px
121 -1.611816 7 H s 45 1.260281 2 C py
131 -1.052246 8 H s 91 -1.045296 4 H s
101 -0.997332 5 H s 111 -0.977424 6 H s
Vector 14 Occ=0.000000D+00 E=-6.550684D-04
MO Center= 5.4D-01, -3.3D-01, -8.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.799938 3 C pz 46 0.764234 2 C pz
72 0.763252 3 C s 111 0.688727 6 H s
43 -0.541423 2 C s 101 -0.432316 5 H s
42 0.418793 2 C pz 45 0.391702 2 C py
71 -0.354355 3 C pz 14 -0.294516 1 C s
Vector 15 Occ=0.000000D+00 E= 1.549258D-02
MO Center= 5.1D-01, 3.5D-01, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.077754 1 C s 121 2.297980 7 H s
72 -1.951605 3 C s 141 1.792245 9 H s
43 -1.589714 2 C s 101 -1.554463 5 H s
45 -0.995803 2 C py 111 -0.763969 6 H s
91 -0.609678 4 H s 73 -0.579241 3 C px
Vector 16 Occ=0.000000D+00 E= 1.750754D-02
MO Center= 4.7D-01, -9.8D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.465527 3 C s 43 -3.888155 2 C s
131 -2.531504 8 H s 91 1.259946 4 H s
141 -1.186923 9 H s 121 1.104725 7 H s
111 0.666921 6 H s 15 0.501928 1 C px
73 -0.413341 3 C px 16 -0.323859 1 C py
Vector 17 Occ=0.000000D+00 E= 3.487727D-02
MO Center= -1.3D+00, 1.2D+00, -8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.299606 2 C s 72 -3.997893 3 C s
111 -3.895480 6 H s 91 3.029463 4 H s
17 -1.748521 1 C pz 45 -1.366479 2 C py
101 1.095042 5 H s 73 1.043342 3 C px
14 -0.845685 1 C s 46 0.689623 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.509374D-02
MO Center= 7.7D-01, -1.2D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.780214 9 H s 121 -5.204275 7 H s
131 -4.550024 8 H s 73 -3.759489 3 C px
44 3.046544 2 C px 43 2.977390 2 C s
45 2.744082 2 C py 74 -2.489620 3 C py
91 1.592333 4 H s 111 1.130654 6 H s
Vector 19 Occ=0.000000D+00 E= 5.605009D-02
MO Center= -9.8D-01, -9.2D-01, 3.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.289304 5 H s 131 -3.890369 8 H s
91 -2.769454 4 H s 72 -2.286178 3 C s
141 2.018762 9 H s 16 1.835540 1 C py
43 1.730347 2 C s 44 1.507983 2 C px
74 -1.459087 3 C py 111 -1.275606 6 H s
Vector 20 Occ=0.000000D+00 E= 7.887637D-02
MO Center= -5.7D-01, 1.9D-01, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.934042 2 C s 72 -8.755944 3 C s
14 -7.693383 1 C s 121 4.109123 7 H s
45 -3.846344 2 C py 15 -3.348533 1 C px
44 -2.870489 2 C px 111 -2.428420 6 H s
73 2.323498 3 C px 16 2.250768 1 C py
Vector 21 Occ=0.000000D+00 E= 8.785206D-02
MO Center= 5.8D-01, -4.2D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.565071 2 C s 72 -6.960305 3 C s
14 -4.633936 1 C s 45 -3.185802 2 C py
121 2.365359 7 H s 91 -2.033473 4 H s
73 1.958429 3 C px 15 -1.372847 1 C px
75 1.317411 3 C pz 16 1.308753 1 C py
Vector 22 Occ=0.000000D+00 E= 9.122024D-02
MO Center= -5.4D-01, -2.6D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.884577 2 C s 72 -9.801700 3 C s
45 -4.681615 2 C py 14 -3.606735 1 C s
16 2.796102 1 C py 17 2.757601 1 C pz
91 -2.660606 4 H s 101 2.343227 5 H s
74 -2.312978 3 C py 73 2.214882 3 C px
Vector 23 Occ=0.000000D+00 E= 9.962466D-02
MO Center= -3.7D-01, 1.1D+00, -2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.439489 2 C s 14 -16.819346 1 C s
72 -10.955841 3 C s 73 5.558348 3 C px
45 -5.474611 2 C py 44 -5.269775 2 C px
15 -5.038093 1 C px 121 4.912446 7 H s
141 -4.577589 9 H s 131 3.682550 8 H s
Vector 24 Occ=0.000000D+00 E= 1.130191D-01
MO Center= 4.8D-01, -3.9D-02, 1.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.920151 2 C s 14 -10.990000 1 C s
44 -6.139893 2 C px 73 4.070099 3 C px
141 -1.971017 9 H s 15 -1.953944 1 C px
74 -1.917427 3 C py 121 1.784879 7 H s
131 -1.578360 8 H s 68 1.530800 3 C s
Vector 25 Occ=0.000000D+00 E= 1.222802D-01
MO Center= -8.6D-01, 5.0D-01, -4.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.316611 1 C s 72 3.866860 3 C s
44 3.623517 2 C px 43 -3.476202 2 C s
101 -3.467640 5 H s 91 -2.938157 4 H s
111 -2.257179 6 H s 141 -2.266257 9 H s
45 2.231079 2 C py 121 -1.953214 7 H s
Vector 26 Occ=0.000000D+00 E= 1.376058D-01
MO Center= 2.9D-01, 3.4D-02, -4.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.728127 1 C s 72 -15.019288 3 C s
44 12.448235 2 C px 15 6.913283 1 C px
74 -6.324264 3 C py 121 -4.824098 7 H s
111 2.914667 6 H s 131 -2.574516 8 H s
16 -2.465798 1 C py 91 2.251582 4 H s
Vector 27 Occ=0.000000D+00 E= 1.380914D-01
MO Center= 2.8D-01, -2.3D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.613816 1 C s 72 -7.135291 3 C s
43 -6.147870 2 C s 44 5.295679 2 C px
74 -4.401135 3 C py 131 -4.262370 8 H s
121 3.932914 7 H s 101 -3.524070 5 H s
45 -2.536167 2 C py 15 2.304247 1 C px
Vector 28 Occ=0.000000D+00 E= 1.440311D-01
MO Center= 2.3D-01, -4.6D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.294231 3 C s 91 4.210851 4 H s
14 -3.812049 1 C s 131 -3.517575 8 H s
111 -3.111149 6 H s 141 -2.773836 9 H s
17 -2.599558 1 C pz 101 2.373500 5 H s
68 -2.133262 3 C s 43 -1.862527 2 C s
Vector 29 Occ=0.000000D+00 E= 1.464751D-01
MO Center= 4.6D-01, -1.1D+00, -4.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -6.494491 8 H s 14 6.280348 1 C s
44 6.034436 2 C px 43 -5.192838 2 C s
74 -4.246334 3 C py 101 3.795753 5 H s
15 2.999595 1 C px 111 2.954648 6 H s
72 2.839203 3 C s 46 2.568959 2 C pz
Vector 30 Occ=0.000000D+00 E= 1.597082D-01
MO Center= 6.8D-01, 2.5D-01, 5.2D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.116661 3 C s 45 11.608379 2 C py
14 -10.250766 1 C s 73 -10.200535 3 C px
121 -9.411306 7 H s 141 9.093780 9 H s
131 -5.968418 8 H s 15 -3.708820 1 C px
16 -2.988306 1 C py 101 -2.793998 5 H s
Vector 31 Occ=0.000000D+00 E= 1.657398D-01
MO Center= -1.7D-01, 7.6D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.399635 3 C s 43 -39.609240 2 C s
44 -15.528558 2 C px 45 15.363029 2 C py
74 14.039854 3 C py 14 -11.410954 1 C s
101 -9.253752 5 H s 131 6.515342 8 H s
16 -6.366466 1 C py 111 4.943614 6 H s
Vector 32 Occ=0.000000D+00 E= 1.840831D-01
MO Center= -9.9D-01, 4.5D-01, 4.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.822083 2 C s 131 3.607063 8 H s
91 3.551538 4 H s 72 -3.516001 3 C s
101 -3.160796 5 H s 73 2.710666 3 C px
121 -2.433406 7 H s 90 -2.414429 4 H s
141 -2.332646 9 H s 14 2.230283 1 C s
Vector 33 Occ=0.000000D+00 E= 2.033922D-01
MO Center= -1.8D-01, 2.4D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.651572 3 C s 43 -12.812066 2 C s
14 -9.932881 1 C s 44 -6.618023 2 C px
73 -5.893001 3 C px 45 4.929514 2 C py
141 3.677606 9 H s 74 3.419462 3 C py
15 -3.238963 1 C px 110 2.426366 6 H s
Vector 34 Occ=0.000000D+00 E= 2.085405D-01
MO Center= 1.3D-01, -2.7D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.426946 1 C s 43 -22.432419 2 C s
44 15.331863 2 C px 15 9.155089 1 C px
74 -5.585360 3 C py 72 -5.325171 3 C s
131 -4.003200 8 H s 68 3.695834 3 C s
130 -3.658499 8 H s 45 -2.761838 2 C py
Vector 35 Occ=0.000000D+00 E= 2.216442D-01
MO Center= 3.6D-01, -2.7D-02, -4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.450956 2 C s 72 -54.759866 3 C s
14 -23.158291 1 C s 45 -19.123972 2 C py
74 -9.513637 3 C py 73 6.703051 3 C px
121 6.413966 7 H s 15 -5.331053 1 C px
16 4.841042 1 C py 39 -4.328044 2 C s
Vector 36 Occ=0.000000D+00 E= 2.603239D-01
MO Center= -1.3D-01, 2.7D-01, -7.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.096031 1 C s 44 15.405201 2 C px
72 -11.615851 3 C s 74 -6.855041 3 C py
15 6.746455 1 C px 121 -6.543480 7 H s
43 -6.159668 2 C s 73 -5.892360 3 C px
131 -5.545052 8 H s 141 5.488163 9 H s
Vector 37 Occ=0.000000D+00 E= 2.876191D-01
MO Center= -1.2D+00, 2.5D-01, -7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.240637 1 C s 72 -17.448884 3 C s
10 8.051884 1 C s 45 -7.913889 2 C py
73 7.122511 3 C px 39 -5.532001 2 C s
110 -5.296005 6 H s 90 -4.909676 4 H s
100 -4.663825 5 H s 121 4.149825 7 H s
Vector 38 Occ=0.000000D+00 E= 3.484999D-01
MO Center= 3.2D-01, -1.7D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.598439 1 C s 43 -18.521156 2 C s
44 12.894476 2 C px 72 12.929539 3 C s
73 -12.807663 3 C px 45 12.065530 2 C py
121 -8.295837 7 H s 131 -7.151802 8 H s
141 7.184085 9 H s 10 5.721516 1 C s
Vector 39 Occ=0.000000D+00 E= 3.734850D-01
MO Center= 3.2D-01, -3.5D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.400880 3 C s 68 8.921780 3 C s
39 -7.599164 2 C s 14 6.329818 1 C s
44 5.685722 2 C px 74 -4.652804 3 C py
43 4.584003 2 C s 41 4.046943 2 C py
70 3.916323 3 C py 45 -2.891071 2 C py
Vector 40 Occ=0.000000D+00 E= 4.055755D-01
MO Center= 1.7D-01, -5.3D-02, -1.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.421292 2 C s 68 -6.210288 3 C s
72 -6.058228 3 C s 14 -5.758662 1 C s
45 -4.380436 2 C py 44 -2.501136 2 C px
121 2.480712 7 H s 15 -2.241760 1 C px
64 2.187362 3 C s 10 1.877612 1 C s
Vector 41 Occ=0.000000D+00 E= 4.330442D-01
MO Center= -4.8D-01, 1.5D-01, 8.9D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.508872 2 C s 14 -8.903781 1 C s
39 -5.416854 2 C s 10 -3.681230 1 C s
73 -3.605251 3 C px 141 3.276599 9 H s
110 2.475335 6 H s 130 -2.418440 8 H s
131 -2.386099 8 H s 35 2.363711 2 C s
Vector 42 Occ=0.000000D+00 E= 4.415357D-01
MO Center= -3.1D-01, 1.5D-01, -1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.940425 2 C s 72 -10.560497 3 C s
14 -9.396171 1 C s 10 -5.437904 1 C s
45 -3.704918 2 C py 74 -3.393833 3 C py
90 3.114896 4 H s 131 -2.268769 8 H s
141 2.196755 9 H s 68 2.115616 3 C s
Vector 43 Occ=0.000000D+00 E= 4.639270D-01
MO Center= 3.6D-01, 5.7D-02, -2.0D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.268149 2 C s 39 -5.944326 2 C s
14 3.562440 1 C s 44 2.643276 2 C px
120 -2.547098 7 H s 121 -2.350885 7 H s
74 -2.134434 3 C py 17 -1.914388 1 C pz
72 -1.859693 3 C s 35 1.774585 2 C s
Vector 44 Occ=0.000000D+00 E= 4.698550D-01
MO Center= -9.9D-01, 4.0D-01, -1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.679686 3 C s 43 -9.612217 2 C s
45 6.717571 2 C py 16 -4.738354 1 C py
68 4.423374 3 C s 101 -4.435174 5 H s
74 3.933986 3 C py 44 -3.716503 2 C px
10 3.357716 1 C s 131 3.279247 8 H s
Vector 45 Occ=0.000000D+00 E= 5.081946D-01
MO Center= -9.5D-02, 1.3D-02, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.021698 2 C s 72 -16.549889 3 C s
10 -9.036851 1 C s 45 -4.764644 2 C py
14 -4.695264 1 C s 39 3.298602 2 C s
6 2.830085 1 C s 73 2.322944 3 C px
130 1.968223 8 H s 90 1.852876 4 H s
Vector 46 Occ=0.000000D+00 E= 5.127157D-01
MO Center= -1.0D-01, -3.8D-02, -2.9D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.378262 1 C s 43 -4.566607 2 C s
39 -4.282410 2 C s 14 3.594646 1 C s
6 -3.200980 1 C s 110 -2.291413 6 H s
68 2.151414 3 C s 130 -2.041269 8 H s
120 1.961800 7 H s 27 -1.876159 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.267818D-01
MO Center= 5.4D-01, -3.5D-02, 4.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.596702 3 C s 43 -3.166783 2 C s
45 2.904862 2 C py 121 -1.325652 7 H s
68 1.273502 3 C s 120 -1.266740 7 H s
13 -0.972889 1 C pz 10 -0.936425 1 C s
46 -0.932945 2 C pz 74 0.932929 3 C py
Vector 48 Occ=0.000000D+00 E= 5.390653D-01
MO Center= 3.6D-01, -6.1D-01, 4.3D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.859696 3 C s 68 -11.297613 3 C s
39 8.646894 2 C s 43 -7.789318 2 C s
10 -5.083537 1 C s 64 3.651052 3 C s
44 -3.382702 2 C px 14 -3.322337 1 C s
35 -2.960701 2 C s 121 2.593243 7 H s
Vector 49 Occ=0.000000D+00 E= 5.517933D-01
MO Center= 1.8D-01, 1.1D-01, -8.0D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.868754 2 C s 72 -11.882286 3 C s
10 8.337214 1 C s 68 -5.340322 3 C s
140 3.471332 9 H s 39 -3.239657 2 C s
45 -2.832902 2 C py 6 -2.757245 1 C s
74 -2.766781 3 C py 14 -2.606745 1 C s
Vector 50 Occ=0.000000D+00 E= 5.602692D-01
MO Center= -1.4D-01, 3.0D-01, -4.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.422297 1 C s 43 -6.881796 2 C s
39 5.617895 2 C s 10 4.076251 1 C s
44 3.766234 2 C px 110 -2.723216 6 H s
111 2.407089 6 H s 120 -2.388737 7 H s
15 2.176858 1 C px 13 -2.147084 1 C pz
Vector 51 Occ=0.000000D+00 E= 5.634468D-01
MO Center= -2.6D-01, 2.1D-01, 4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.772155 1 C s 72 -6.544443 3 C s
44 6.246581 2 C px 68 5.494999 3 C s
15 3.048051 1 C px 90 -2.965602 4 H s
10 2.831284 1 C s 43 -2.601769 2 C s
74 -2.581406 3 C py 91 2.580918 4 H s
Vector 52 Occ=0.000000D+00 E= 5.829671D-01
MO Center= -6.8D-01, -5.2D-01, 1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.996833 2 C s 72 -13.729809 3 C s
10 -9.375735 1 C s 68 4.886678 3 C s
45 -4.647862 2 C py 100 4.309591 5 H s
14 -4.215715 1 C s 39 -3.425254 2 C s
131 2.607932 8 H s 6 2.558285 1 C s
Vector 53 Occ=0.000000D+00 E= 5.993107D-01
MO Center= 6.0D-03, 9.4D-02, -2.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.653915 2 C s 72 -5.494642 3 C s
39 -5.323944 2 C s 14 -3.104683 1 C s
10 2.391107 1 C s 111 -2.096959 6 H s
91 1.863112 4 H s 13 1.792182 1 C pz
68 1.771436 3 C s 45 -1.554944 2 C py
Vector 54 Occ=0.000000D+00 E= 6.045887D-01
MO Center= -1.6D-01, 1.7D-01, 2.2D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.264483 2 C s 72 -16.557545 3 C s
39 -14.438047 2 C s 10 9.326256 1 C s
45 -5.564648 2 C py 14 -4.780475 1 C s
35 3.538447 2 C s 68 3.555566 3 C s
44 -3.533413 2 C px 15 -3.499203 1 C px
Vector 55 Occ=0.000000D+00 E= 6.420146D-01
MO Center= 4.8D-01, -2.8D-02, -2.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.097462 1 C s 43 3.329847 2 C s
39 -2.823444 2 C s 72 -2.737100 3 C s
110 -2.079857 6 H s 13 -1.823715 1 C pz
6 -1.229670 1 C s 42 1.164718 2 C pz
35 0.899179 2 C s 27 -0.838955 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.748270D-01
MO Center= 4.6D-01, -8.7D-02, 6.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.956558 1 C s 43 -4.743134 2 C s
39 2.979908 2 C s 44 2.847055 2 C px
10 -2.487665 1 C s 73 -2.046578 3 C px
72 1.748002 3 C s 130 -1.582959 8 H s
45 1.444956 2 C py 120 -1.356209 7 H s
Vector 57 Occ=0.000000D+00 E= 6.886504D-01
MO Center= 8.5D-01, -2.4D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.609795 1 C s 43 -14.217463 2 C s
44 10.490084 2 C px 73 -9.109214 3 C px
45 8.576311 2 C py 72 8.017951 3 C s
120 -6.255284 7 H s 121 -5.821823 7 H s
130 -5.720539 8 H s 10 4.881068 1 C s
Vector 58 Occ=0.000000D+00 E= 7.043051D-01
MO Center= -9.0D-01, 2.1D-01, -1.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.368982 1 C s 43 -10.318598 2 C s
10 -9.484800 1 C s 72 -6.476900 3 C s
44 5.664583 2 C px 15 4.745466 1 C px
39 4.387199 2 C s 40 -4.274690 2 C px
11 -3.937796 1 C px 110 -2.941773 6 H s
Vector 59 Occ=0.000000D+00 E= 7.239855D-01
MO Center= 7.3D-01, -1.9D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.820319 3 C s 43 -21.536290 2 C s
68 -15.588985 3 C s 39 15.481170 2 C s
45 6.966330 2 C py 41 -6.722075 2 C py
74 6.721614 3 C py 70 -6.524152 3 C py
44 -5.924141 2 C px 40 5.208899 2 C px
Vector 60 Occ=0.000000D+00 E= 7.884362D-01
MO Center= 1.7D-02, 3.2D-01, 4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.618989 1 C s 41 4.797364 2 C py
72 -4.704425 3 C s 68 4.377261 3 C s
45 -3.425591 2 C py 119 -2.879596 7 H s
121 2.552345 7 H s 73 2.035146 3 C px
43 -1.821845 2 C s 69 -1.685916 3 C px
Vector 61 Occ=0.000000D+00 E= 7.938677D-01
MO Center= -9.1D-02, -1.1D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.825119 2 C s 43 -4.576917 2 C s
14 4.488128 1 C s 10 -4.344386 1 C s
69 3.448273 3 C px 40 -3.269166 2 C px
44 2.603036 2 C px 139 -2.262930 9 H s
73 -2.031911 3 C px 131 -1.842025 8 H s
Vector 62 Occ=0.000000D+00 E= 8.663764D-01
MO Center= -1.1D+00, 2.3D-01, -1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.936265 3 C px 40 1.896793 2 C px
41 1.336211 2 C py 10 1.099545 1 C s
14 1.035644 1 C s 72 -0.964025 3 C s
68 0.863227 3 C s 139 0.855420 9 H s
120 -0.849891 7 H s 70 -0.813494 3 C py
Vector 63 Occ=0.000000D+00 E= 9.160717D-01
MO Center= 1.0D+00, -9.6D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.274642 1 C s 69 3.518529 3 C px
40 -3.042870 2 C px 43 -3.034997 2 C s
44 2.668189 2 C px 70 2.140457 3 C py
39 2.072646 2 C s 139 -1.691046 9 H s
72 -1.617823 3 C s 41 -1.411459 2 C py
Vector 64 Occ=0.000000D+00 E= 9.361578D-01
MO Center= 1.9D-01, 2.8D-02, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.933171 1 C s 39 -4.687283 2 C s
72 3.543216 3 C s 40 2.417109 2 C px
43 -1.872167 2 C s 45 1.829310 2 C py
41 1.770726 2 C py 11 1.675433 1 C px
68 1.450339 3 C s 69 -1.253988 3 C px
Vector 65 Occ=0.000000D+00 E= 9.445669D-01
MO Center= 9.6D-02, 2.0D-02, -1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.292785 1 C s 40 5.203160 2 C px
72 4.756687 3 C s 39 -4.621206 2 C s
14 -3.275819 1 C s 11 2.857286 1 C px
45 2.206506 2 C py 68 -1.774257 3 C s
120 -1.326418 7 H s 69 -1.264951 3 C px
Vector 66 Occ=0.000000D+00 E= 9.947439D-01
MO Center= -1.4D-02, 3.4D-01, -6.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.971830 1 C s 39 -1.969329 2 C s
10 1.812596 1 C s 89 1.172989 4 H s
28 -1.145152 1 C dyz 27 -1.008459 1 C dyy
6 -0.954913 1 C s 127 0.852665 7 H pz
26 0.802909 1 C dxz 42 -0.781726 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.012180D+00
MO Center= 7.6D-01, -5.8D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.336905 1 C s 39 -2.029251 2 C s
71 1.424548 3 C pz 42 -1.379352 2 C pz
72 1.261977 3 C s 137 -1.188722 8 H pz
40 1.122300 2 C px 13 1.022416 1 C pz
127 0.839631 7 H pz 69 -0.630774 3 C px
Vector 68 Occ=0.000000D+00 E= 1.054992D+00
MO Center= -4.7D-02, -1.0D-02, 5.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.963612 2 C s 10 -6.016027 1 C s
41 -4.578171 2 C py 43 -3.906752 2 C s
35 -3.310595 2 C s 72 3.110698 3 C s
68 -2.760070 3 C s 58 -2.118085 2 C dzz
6 1.985354 1 C s 27 1.779386 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.095887D+00
MO Center= -8.2D-01, 6.5D-02, -2.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.139422 2 C s 72 -6.153437 3 C s
14 -4.874967 1 C s 45 -3.573796 2 C py
68 -3.222629 3 C s 12 -3.030612 1 C py
16 2.187342 1 C py 39 -2.128642 2 C s
99 -1.856365 5 H s 101 1.782423 5 H s
Vector 70 Occ=0.000000D+00 E= 1.103773D+00
MO Center= -1.8D-01, -1.2D-01, 3.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.482827 1 C s 39 -3.483218 2 C s
13 2.270985 1 C pz 43 2.066057 2 C s
68 -2.023928 3 C s 35 1.874496 2 C s
40 1.821293 2 C px 89 -1.636715 4 H s
86 1.500762 3 C dyz 109 1.497161 6 H s
Vector 71 Occ=0.000000D+00 E= 1.140649D+00
MO Center= 1.1D-01, -2.7D-01, 3.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.693717 1 C s 43 -4.421437 2 C s
70 3.510988 3 C py 68 3.421083 3 C s
40 -3.331122 2 C px 41 3.173812 2 C py
44 2.588364 2 C px 12 -2.229851 1 C py
35 -2.171202 2 C s 15 1.678756 1 C px
Vector 72 Occ=0.000000D+00 E= 1.159601D+00
MO Center= -5.8D-01, 1.2D-01, 9.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.510687 2 C s 13 3.285253 1 C pz
14 2.875245 1 C s 72 2.220667 3 C s
68 1.759556 3 C s 12 -1.704160 1 C py
109 1.419138 6 H s 99 -1.368580 5 H s
41 1.355762 2 C py 84 1.186124 3 C dxz
Vector 73 Occ=0.000000D+00 E= 1.183667D+00
MO Center= -9.0D-01, 2.0D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.036393 1 C s 43 -5.404821 2 C s
72 5.061309 3 C s 11 4.216108 1 C px
35 -2.645352 2 C s 56 -2.369869 2 C dyy
64 2.265154 3 C s 14 1.779169 1 C s
53 -1.663970 2 C dxx 85 1.654330 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.200085D+00
MO Center= -2.2D-01, 1.2D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.912607 1 C s 68 4.437101 3 C s
39 -3.289960 2 C s 64 -2.613397 3 C s
12 -2.295941 1 C py 82 -2.038875 3 C dxx
40 1.804048 2 C px 120 -1.695579 7 H s
87 -1.661418 3 C dzz 45 1.643018 2 C py
Vector 75 Occ=0.000000D+00 E= 1.222744D+00
MO Center= -1.7D-02, 8.2D-02, -7.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.326131 3 C s 39 -3.178748 2 C s
64 -2.725934 3 C s 69 -2.518885 3 C px
43 -2.456532 2 C s 87 -1.855441 3 C dzz
41 1.835971 2 C py 85 -1.745429 3 C dyy
109 -1.601717 6 H s 82 -1.571859 3 C dxx
Vector 76 Occ=0.000000D+00 E= 1.269369D+00
MO Center= 2.3D-01, 4.9D-02, 6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.339986 3 C s 64 -2.598126 3 C s
72 -2.261771 3 C s 85 -2.046820 3 C dyy
69 -1.836127 3 C px 10 -1.819757 1 C s
82 -1.794855 3 C dxx 39 -1.656680 2 C s
87 -1.594332 3 C dzz 41 1.576930 2 C py
Vector 77 Occ=0.000000D+00 E= 1.299752D+00
MO Center= 2.0D-01, -8.3D-02, 7.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.887795 3 C s 72 -6.585132 3 C s
10 -5.651097 1 C s 43 5.141470 2 C s
39 -4.923298 2 C s 11 -3.208060 1 C px
70 2.979675 3 C py 40 -2.913610 2 C px
41 2.326788 2 C py 69 -2.139344 3 C px
Vector 78 Occ=0.000000D+00 E= 1.305467D+00
MO Center= -4.2D-01, 6.7D-01, -6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.966549 1 C s 68 -8.089418 3 C s
40 7.300611 2 C px 72 7.184346 3 C s
43 -5.295465 2 C s 70 -2.850458 3 C py
41 -2.733913 2 C py 11 2.187172 1 C px
44 -2.001051 2 C px 45 1.759082 2 C py
Vector 79 Occ=0.000000D+00 E= 1.384815D+00
MO Center= -1.3D-01, 6.1D-02, 2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.048764 2 C s 43 -14.925087 2 C s
72 11.173298 3 C s 68 -6.715812 3 C s
41 -4.079955 2 C py 35 -3.464197 2 C s
58 -3.126330 2 C dzz 69 2.856890 3 C px
45 2.723793 2 C py 74 2.536524 3 C py
Vector 80 Occ=0.000000D+00 E= 1.389927D+00
MO Center= -4.0D-01, 4.3D-01, 1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.959490 2 C s 43 -7.482916 2 C s
72 5.500507 3 C s 68 -4.918181 3 C s
35 -2.157850 2 C s 58 -1.854151 2 C dzz
57 1.739233 2 C dyz 56 -1.697477 2 C dyy
11 -1.640563 1 C px 24 -1.581765 1 C dxx
Vector 81 Occ=0.000000D+00 E= 1.411181D+00
MO Center= -5.1D-01, 1.1D-01, -2.3D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.277849 3 C s 43 -6.579639 2 C s
99 -2.638999 5 H s 44 -2.456460 2 C px
45 2.466015 2 C py 74 2.464086 3 C py
27 2.319560 1 C dyy 13 2.065887 1 C pz
41 -2.075829 2 C py 40 1.977298 2 C px
Vector 82 Occ=0.000000D+00 E= 1.419447D+00
MO Center= 3.7D-01, 1.0D-01, -6.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.036862 3 C s 10 -3.818458 1 C s
70 3.233943 3 C py 41 2.830991 2 C py
72 -2.588228 3 C s 129 2.135289 8 H s
83 -2.067026 3 C dxy 43 1.862992 2 C s
25 -1.675143 1 C dxy 139 -1.596867 9 H s
Vector 83 Occ=0.000000D+00 E= 1.444482D+00
MO Center= -5.8D-01, 1.8D-01, 5.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.565724 1 C dyz 10 3.079076 1 C s
109 2.422667 6 H s 89 -2.201513 4 H s
29 -2.138214 1 C dzz 41 2.090609 2 C py
44 1.899112 2 C px 6 -1.760618 1 C s
57 -1.761552 2 C dyz 13 1.730737 1 C pz
Vector 84 Occ=0.000000D+00 E= 1.449417D+00
MO Center= -4.3D-01, -2.1D-01, 1.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.536001 1 C s 39 -7.300176 2 C s
72 -5.785674 3 C s 43 5.099006 2 C s
29 -4.152895 1 C dzz 68 4.150748 3 C s
6 -3.785738 1 C s 24 -3.071572 1 C dxx
89 2.654900 4 H s 28 -2.335717 1 C dyz
Vector 85 Occ=0.000000D+00 E= 1.479279D+00
MO Center= 5.0D-01, -3.9D-01, 3.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.680303 3 C s 10 9.001315 1 C s
72 -7.066924 3 C s 39 -6.627466 2 C s
85 -4.768251 3 C dyy 64 -4.217676 3 C s
35 3.669547 2 C s 6 -3.447301 1 C s
82 -3.070944 3 C dxx 27 -2.930067 1 C dyy
Vector 86 Occ=0.000000D+00 E= 1.510776D+00
MO Center= 5.9D-01, -1.1D+00, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.426878 1 C s 68 7.428523 3 C s
43 -6.192112 2 C s 44 6.124870 2 C px
130 -3.974579 8 H s 39 -3.526015 2 C s
73 -3.262513 3 C px 10 3.136584 1 C s
45 2.951789 2 C py 121 -2.895532 7 H s
Vector 87 Occ=0.000000D+00 E= 1.520583D+00
MO Center= 1.4D-01, 3.0D-01, -6.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.540277 2 C s 43 -3.890605 2 C s
14 3.511637 1 C s 26 3.388712 1 C dxz
109 -2.821155 6 H s 44 2.679459 2 C px
120 -2.636664 7 H s 73 -2.585113 3 C px
45 2.447187 2 C py 55 2.394973 2 C dxz
Vector 88 Occ=0.000000D+00 E= 1.536939D+00
MO Center= 4.5D-01, 2.9D-01, 9.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.507631 2 C s 39 9.226898 2 C s
14 7.346072 1 C s 72 5.435897 3 C s
45 4.439389 2 C py 73 -4.153993 3 C px
44 3.951982 2 C px 120 -3.548994 7 H s
68 -3.376745 3 C s 26 -2.665996 1 C dxz
Vector 89 Occ=0.000000D+00 E= 1.549599D+00
MO Center= -5.9D-01, -1.4D-01, -6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.984694 1 C s 14 8.020052 1 C s
43 -6.917341 2 C s 100 -2.841263 5 H s
72 2.772407 3 C s 129 2.567880 8 H s
139 -2.370414 9 H s 24 -2.333281 1 C dxx
83 -2.158452 3 C dxy 82 2.044234 3 C dxx
Vector 90 Occ=0.000000D+00 E= 1.589970D+00
MO Center= -8.3D-01, 1.7D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.111847 1 C s 72 -6.353950 3 C s
6 6.297868 1 C s 10 -4.262867 1 C s
27 4.136229 1 C dyy 29 3.641571 1 C dzz
89 -3.580427 4 H s 11 -2.942357 1 C px
109 -2.855648 6 H s 45 -2.653829 2 C py
Vector 91 Occ=0.000000D+00 E= 1.711053D+00
MO Center= -2.7D-01, 4.8D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.756220 1 C s 54 5.065444 2 C dxy
25 4.245880 1 C dxy 10 -4.147181 1 C s
43 -4.076208 2 C s 39 3.443470 2 C s
99 -3.356130 5 H s 6 3.270038 1 C s
27 2.848117 1 C dyy 56 -2.817164 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.857645D+00
MO Center= 1.8D-01, -2.6D-03, -7.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.757129 7 H s 56 7.092856 2 C dyy
82 -6.608057 3 C dxx 139 6.453616 9 H s
10 6.071214 1 C s 54 5.576408 2 C dxy
35 3.935653 2 C s 72 3.331605 3 C s
64 -2.870400 3 C s 43 -2.715643 2 C s
Vector 93 Occ=0.000000D+00 E= 1.992265D+00
MO Center= 4.3D-01, -2.7D-02, 3.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.610325 2 C dxx 64 -6.513492 3 C s
129 6.386393 8 H s 14 -6.164186 1 C s
6 -5.931900 1 C s 85 -5.952114 3 C dyy
43 5.799247 2 C s 10 5.646596 1 C s
82 -5.363060 3 C dxx 35 4.721649 2 C s
Vector 94 Occ=0.000000D+00 E= 2.589783D+00
MO Center= -9.5D-01, 4.6D-01, -7.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.953873 2 C s 72 -3.390728 3 C s
89 -2.941513 4 H s 109 1.974793 6 H s
13 1.455812 1 C pz 39 -1.182804 2 C s
17 -1.174751 1 C pz 45 -1.153428 2 C py
88 1.098621 4 H s 111 -0.927890 6 H s
Vector 95 Occ=0.000000D+00 E= 2.678441D+00
MO Center= -1.0D+00, -1.6D-01, -6.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.703039 2 C s 99 3.595055 5 H s
68 -3.459322 3 C s 10 -3.219247 1 C s
139 -2.691892 9 H s 82 2.357649 3 C dxx
35 -2.106991 2 C s 56 -2.032162 2 C dyy
64 2.002524 3 C s 12 1.966375 1 C py
Vector 96 Occ=0.000000D+00 E= 2.747133D+00
MO Center= 6.0D-01, -7.6D-02, 6.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.956710 7 H s 129 -3.611575 8 H s
39 2.944485 2 C s 35 -2.629243 2 C s
56 -2.465814 2 C dyy 64 2.054138 3 C s
68 -1.906171 3 C s 10 -1.866013 1 C s
41 -1.832420 2 C py 6 1.506421 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761847D+00
MO Center= 3.4D-01, 5.9D-02, 6.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.629954 4 H s 38 -1.113624 2 C pz
67 -0.989145 3 C pz 43 -0.940215 2 C s
109 -0.931482 6 H s 34 0.903302 2 C pz
68 0.804467 3 C s 39 -0.800044 2 C s
63 0.790325 3 C pz 26 0.785872 1 C dxz
Vector 98 Occ=0.000000D+00 E= 2.812737D+00
MO Center= 5.8D-01, -2.0D-01, 7.7D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.735419 3 C s 139 3.712850 9 H s
14 -3.188321 1 C s 43 -3.087583 2 C s
129 2.842564 8 H s 68 -2.561218 3 C s
45 2.378259 2 C py 109 -2.252808 6 H s
39 2.062833 2 C s 41 -1.945921 2 C py
Vector 99 Occ=0.000000D+00 E= 2.896751D+00
MO Center= 6.9D-01, -3.2D-01, 9.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.276471 2 C pz 67 -1.214497 3 C pz
43 0.971814 2 C s 72 -0.927526 3 C s
63 0.874176 3 C pz 34 -0.860887 2 C pz
99 -0.788502 5 H s 86 -0.746675 3 C dyz
139 -0.613528 9 H s 84 0.598058 3 C dxz
Vector 100 Occ=0.000000D+00 E= 2.947650D+00
MO Center= 5.3D-01, -3.0D-01, 5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.756044 9 H s 39 -3.027574 2 C s
69 -2.963922 3 C px 6 -2.798045 1 C s
99 2.580024 5 H s 119 -2.255251 7 H s
35 2.214953 2 C s 53 2.149490 2 C dxx
109 2.106038 6 H s 41 1.862491 2 C py
Vector 101 Occ=0.000000D+00 E= 3.039791D+00
MO Center= -3.9D-01, 7.6D-02, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.681393 1 C s 43 -4.537317 2 C s
129 4.015682 8 H s 64 -3.808202 3 C s
89 3.605599 4 H s 109 3.547728 6 H s
6 -3.508734 1 C s 99 2.950626 5 H s
85 -2.854924 3 C dyy 82 -2.683564 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.109236D+00
MO Center= -1.4D-01, 1.5D-01, 4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.920022 4 H s 12 -1.163498 1 C py
99 -1.004392 5 H s 10 -0.935846 1 C s
51 0.904644 2 C dyz 13 -0.777473 1 C pz
28 -0.748792 1 C dyz 78 0.748242 3 C dxz
54 -0.721582 2 C dxy 109 -0.724358 6 H s
Vector 103 Occ=0.000000D+00 E= 3.155040D+00
MO Center= -4.0D-01, 1.1D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.788441 1 C s 109 -2.603672 6 H s
119 -1.757019 7 H s 53 1.516005 2 C dxx
40 1.463915 2 C px 35 1.324191 2 C s
70 -1.119146 3 C py 13 -1.097634 1 C pz
14 -0.953502 1 C s 72 0.939384 3 C s
Vector 104 Occ=0.000000D+00 E= 3.163759D+00
MO Center= 6.0D-01, -4.3D-01, 8.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.352075 1 C s 80 -1.213953 3 C dyz
13 1.021420 1 C pz 40 1.006624 2 C px
26 -0.942749 1 C dxz 109 0.871653 6 H s
89 -0.848475 4 H s 86 0.801278 3 C dyz
49 -0.774148 2 C dxz 39 -0.708822 2 C s
Vector 105 Occ=0.000000D+00 E= 3.172798D+00
MO Center= 4.3D-01, -3.0D-01, 8.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.292023 2 C s 64 2.021083 3 C s
82 1.856509 3 C dxx 139 -1.776237 9 H s
68 -1.751049 3 C s 72 -1.570271 3 C s
39 -1.416942 2 C s 54 1.371064 2 C dxy
99 -1.180317 5 H s 10 1.129947 1 C s
Vector 106 Occ=0.000000D+00 E= 3.201150D+00
MO Center= -5.9D-02, 1.1D-01, -6.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.697884 1 C s 40 2.765525 2 C px
119 -2.393788 7 H s 41 1.793076 2 C py
69 -1.595201 3 C px 68 1.551177 3 C s
89 -1.524735 4 H s 70 -1.307090 3 C py
85 -1.285610 3 C dyy 11 1.088504 1 C px
Vector 107 Occ=0.000000D+00 E= 3.229784D+00
MO Center= -5.4D-01, 1.1D-01, 3.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.227379 3 C s 43 -1.824398 2 C s
99 1.690399 5 H s 14 1.657793 1 C s
25 -1.623867 1 C dxy 72 1.079292 3 C s
41 1.065647 2 C py 45 1.024246 2 C py
39 -1.013329 2 C s 28 0.987718 1 C dyz
Vector 108 Occ=0.000000D+00 E= 3.247229D+00
MO Center= 7.0D-02, -6.2D-02, -4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.147020 3 C s 41 1.737939 2 C py
10 1.651257 1 C s 40 1.654254 2 C px
69 -1.627698 3 C px 43 -1.617585 2 C s
83 -1.449359 3 C dxy 26 1.242893 1 C dxz
119 -1.215258 7 H s 72 1.060916 3 C s
Vector 109 Occ=0.000000D+00 E= 3.387649D+00
MO Center= 4.7D-01, -2.0D-03, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.540339 1 C s 40 4.081286 2 C px
72 3.212171 3 C s 39 -3.032061 2 C s
11 2.107665 1 C px 45 1.933477 2 C py
85 -1.829451 3 C dyy 120 -1.680263 7 H s
53 1.608485 2 C dxx 129 1.574638 8 H s
Vector 110 Occ=0.000000D+00 E= 3.410731D+00
MO Center= -1.6D-01, 7.5D-02, -7.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.641331 1 C s 72 4.417760 3 C s
43 -3.307508 2 C s 68 -2.801104 3 C s
40 2.750641 2 C px 11 2.092239 1 C px
6 -1.695070 1 C s 27 -1.575408 1 C dyy
70 -1.273120 3 C py 45 1.205023 2 C py
Vector 111 Occ=0.000000D+00 E= 3.438850D+00
MO Center= -8.5D-02, 1.9D-01, -2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.575758 3 C s 72 -3.456623 3 C s
89 -2.305041 4 H s 44 2.280414 2 C px
43 2.236443 2 C s 41 2.185234 2 C py
39 -1.957181 2 C s 14 1.685599 1 C s
6 1.582323 1 C s 74 -1.567887 3 C py
Vector 112 Occ=0.000000D+00 E= 3.481492D+00
MO Center= 2.0D-01, -3.0D-01, 5.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.934450 9 H s 64 -1.970779 3 C s
65 -1.915638 3 C px 145 -1.692457 9 H px
82 -1.579939 3 C dxx 25 1.231729 1 C dxy
10 -1.082729 1 C s 85 -0.991022 3 C dyy
140 0.976339 9 H s 69 -0.881418 3 C px
Vector 113 Occ=0.000000D+00 E= 3.523563D+00
MO Center= -3.0D-01, 1.8D-01, -2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.968962 4 H s 13 1.842334 1 C pz
99 -1.699594 5 H s 129 1.644591 8 H s
55 1.557133 2 C dxz 64 -1.424453 3 C s
27 1.396017 1 C dyy 6 1.212752 1 C s
85 -1.174603 3 C dyy 43 -1.115768 2 C s
Vector 114 Occ=0.000000D+00 E= 3.547945D+00
MO Center= -3.2D-01, 7.3D-02, -8.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.894004 5 H s 129 -2.463625 8 H s
64 2.360114 3 C s 68 -1.967018 3 C s
8 1.723158 1 C py 85 1.658848 3 C dyy
12 1.597401 1 C py 139 -1.450930 9 H s
39 1.314494 2 C s 83 1.312309 3 C dxy
Vector 115 Occ=0.000000D+00 E= 3.597696D+00
MO Center= -6.1D-01, 1.9D-01, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.327630 6 H s 9 2.762149 1 C pz
89 -2.386933 4 H s 39 2.112990 2 C s
43 -2.116370 2 C s 13 1.875521 1 C pz
28 1.855102 1 C dyz 117 1.409392 6 H pz
26 -1.361449 1 C dxz 72 1.346018 3 C s
Vector 116 Occ=0.000000D+00 E= 3.609508D+00
MO Center= -2.2D-01, 1.4D-01, -1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.238024 2 C s 89 2.305805 4 H s
119 -2.003468 7 H s 8 -1.928191 1 C py
43 -1.933662 2 C s 53 1.934339 2 C dxx
99 -1.917122 5 H s 14 1.865928 1 C s
11 -1.719015 1 C px 12 -1.679956 1 C py
Vector 117 Occ=0.000000D+00 E= 3.662754D+00
MO Center= -6.5D-02, -1.4D-02, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.351194 3 C s 129 4.330007 8 H s
39 4.029296 2 C s 43 -4.028585 2 C s
85 -3.563990 3 C dyy 53 3.252373 2 C dxx
139 3.050939 9 H s 82 -2.904233 3 C dxx
14 2.704290 1 C s 35 2.328088 2 C s
Vector 118 Occ=0.000000D+00 E= 3.679397D+00
MO Center= 4.3D-01, -9.5D-02, 4.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.314097 2 C s 43 -1.846230 2 C s
99 1.614290 5 H s 72 1.565729 3 C s
64 -1.428790 3 C s 57 -1.401152 2 C dyz
68 -1.357561 3 C s 41 -1.292853 2 C py
55 1.249256 2 C dxz 82 -1.194122 3 C dxx
Vector 119 Occ=0.000000D+00 E= 3.746900D+00
MO Center= -6.1D-02, 1.3D-01, 3.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.729285 2 C dxy 83 -2.785443 3 C dxy
119 -2.297165 7 H s 37 2.239783 2 C py
72 -2.035881 3 C s 66 1.833648 3 C py
25 1.792506 1 C dxy 129 1.622847 8 H s
14 1.592137 1 C s 53 1.329117 2 C dxx
Vector 120 Occ=0.000000D+00 E= 3.789339D+00
MO Center= -4.5D-01, 7.1D-02, 7.2D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.682121 1 C s 68 2.256716 3 C s
44 2.237852 2 C px 139 2.107910 9 H s
83 -2.094753 3 C dxy 41 2.042302 2 C py
129 1.813453 8 H s 72 -1.628879 3 C s
40 -1.547875 2 C px 54 1.491599 2 C dxy
Vector 121 Occ=0.000000D+00 E= 3.820134D+00
MO Center= -5.4D-01, 1.0D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.313144 7 H s 56 -2.921825 2 C dyy
43 -2.160798 2 C s 129 2.022980 8 H s
35 -1.765351 2 C s 54 -1.721247 2 C dxy
6 -1.631814 1 C s 39 1.596372 2 C s
14 1.479859 1 C s 29 -1.470751 1 C dzz
Vector 122 Occ=0.000000D+00 E= 3.830320D+00
MO Center= 1.1D-01, -2.2D-01, 5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.471602 9 H s 82 -3.917574 3 C dxx
119 -3.637701 7 H s 54 2.935688 2 C dxy
56 2.540942 2 C dyy 65 -2.354024 3 C px
64 -1.618286 3 C s 145 -1.589154 9 H px
68 1.469877 3 C s 37 1.454594 2 C py
Vector 123 Occ=0.000000D+00 E= 3.936320D+00
MO Center= 9.8D-01, -2.2D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.108023 2 C s 72 -0.879164 3 C s
55 0.720758 2 C dxz 124 0.689133 7 H pz
144 0.649902 9 H pz 134 0.640628 8 H pz
14 -0.623179 1 C s 127 -0.581069 7 H pz
137 -0.558175 8 H pz 86 -0.520867 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.955125D+00
MO Center= -8.7D-01, 2.8D-01, -2.9D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.176474 3 C s 68 1.082324 3 C s
43 -0.991597 2 C s 109 -0.816824 6 H s
29 0.744857 1 C dzz 112 -0.743533 6 H px
26 0.706217 1 C dxz 6 0.694494 1 C s
39 -0.649141 2 C s 9 -0.635077 1 C pz
Vector 125 Occ=0.000000D+00 E= 3.986803D+00
MO Center= 6.5D-01, -5.2D-01, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.047353 2 C s 14 -1.637530 1 C s
10 -1.096637 1 C s 56 0.823724 2 C dyy
53 -0.814628 2 C dxx 143 -0.770767 9 H py
100 0.640076 5 H s 129 -0.624588 8 H s
12 0.610671 1 C py 6 0.554268 1 C s
Vector 126 Occ=0.000000D+00 E= 3.996887D+00
MO Center= 1.1D+00, -3.8D-01, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.888459 3 C dxz 144 0.849826 9 H pz
78 -0.837974 3 C dxz 14 0.782634 1 C s
147 -0.775502 9 H pz 43 -0.694336 2 C s
57 -0.522997 2 C dyz 68 0.455425 3 C s
127 0.430123 7 H pz 124 -0.426743 7 H pz
Vector 127 Occ=0.000000D+00 E= 4.011057D+00
MO Center= -5.4D-04, 1.3D-03, 2.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.183461 3 C s 43 -1.525874 2 C s
45 1.126098 2 C py 68 -1.111628 3 C s
10 1.035485 1 C s 40 0.961894 2 C px
54 -0.874109 2 C dxy 39 0.767260 2 C s
56 -0.695592 2 C dyy 73 -0.679378 3 C px
Vector 128 Occ=0.000000D+00 E= 4.024806D+00
MO Center= -1.7D-01, 2.1D-01, 7.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.243111 3 C s 43 3.005726 2 C s
54 1.770800 2 C dxy 45 -1.653400 2 C py
10 -1.542867 1 C s 40 -1.294210 2 C px
82 -1.099410 3 C dxx 56 0.977073 2 C dyy
8 0.963903 1 C py 73 0.942226 3 C px
Vector 129 Occ=0.000000D+00 E= 4.047849D+00
MO Center= -6.3D-01, 2.3D-01, -4.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.638863 1 C s 72 -3.211884 3 C s
39 -2.931725 2 C s 68 1.670577 3 C s
129 -1.387817 8 H s 36 -1.340910 2 C px
119 1.324701 7 H s 7 -1.282233 1 C px
99 -1.223200 5 H s 11 -1.212891 1 C px
Vector 130 Occ=0.000000D+00 E= 4.117846D+00
MO Center= -1.4D+00, 2.1D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.016638 1 C pz 14 0.898248 1 C s
104 0.751920 5 H pz 107 -0.714331 5 H pz
119 0.708284 7 H s 43 -0.671899 2 C s
26 -0.585347 1 C dxz 20 0.574292 1 C dxz
82 0.570646 3 C dxx 64 0.565856 3 C s
Vector 131 Occ=0.000000D+00 E= 4.132598D+00
MO Center= -1.3D+00, 5.7D-01, -5.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.244868 1 C py 72 -0.946218 3 C s
113 0.929774 6 H py 116 -0.931902 6 H py
43 0.828569 2 C s 28 -0.742280 1 C dyz
41 -0.708098 2 C py 39 0.632765 2 C s
54 -0.594170 2 C dxy 8 -0.575829 1 C py
Vector 132 Occ=0.000000D+00 E= 4.149474D+00
MO Center= 3.7D-02, -1.2D-01, 7.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.938485 2 C s 119 3.259400 7 H s
10 -3.170703 1 C s 56 -2.839346 2 C dyy
43 -2.703778 2 C s 14 2.435357 1 C s
35 -2.382002 2 C s 54 -1.833294 2 C dxy
40 -1.770378 2 C px 82 1.779093 3 C dxx
Vector 133 Occ=0.000000D+00 E= 4.197448D+00
MO Center= 2.3D-01, -4.6D-01, 6.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.367244 3 C s 39 -3.092471 2 C s
72 -2.643340 3 C s 43 2.338796 2 C s
10 -1.778214 1 C s 70 1.717069 3 C py
64 -1.631053 3 C s 40 -1.468746 2 C px
56 1.433692 2 C dyy 41 1.369884 2 C py
Vector 134 Occ=0.000000D+00 E= 4.251568D+00
MO Center= -1.6D-01, 6.5D-01, -8.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.276097 3 C s 39 -3.621044 2 C s
41 2.264512 2 C py 53 2.086647 2 C dxx
72 -2.082489 3 C s 85 -1.859956 3 C dyy
43 1.533930 2 C s 129 1.435074 8 H s
64 -1.417254 3 C s 70 1.327539 3 C py
Vector 135 Occ=0.000000D+00 E= 4.440952D+00
MO Center= 1.5D-02, 3.5D-02, -1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.274499 1 C s 39 3.232796 2 C s
139 2.760825 9 H s 43 -2.398033 2 C s
68 -2.319715 3 C s 119 -2.116730 7 H s
82 -2.085175 3 C dxx 129 1.779267 8 H s
54 1.360976 2 C dxy 64 -1.280683 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642566D+00
MO Center= 7.3D-01, -3.4D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.256899 1 C s 43 -3.710276 2 C s
129 -2.433342 8 H s 53 -1.994377 2 C dxx
85 2.003152 3 C dyy 68 1.968741 3 C s
44 1.892547 2 C px 35 -1.879444 2 C s
139 -1.813277 9 H s 6 1.698207 1 C s
Vector 137 Occ=0.000000D+00 E= 4.911191D+00
MO Center= 5.6D-02, 3.5D-01, -3.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.191325 1 C s 53 -2.168639 2 C dxx
10 -1.892896 1 C s 139 -1.866003 9 H s
24 1.711289 1 C dxx 7 1.671181 1 C px
36 1.514885 2 C px 64 1.401226 3 C s
82 1.396282 3 C dxx 29 1.363282 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.058780D+00
MO Center= -6.8D-02, -4.1D-01, 1.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.498121 1 C s 44 1.447589 2 C px
73 -1.186775 3 C px 43 -1.165681 2 C s
66 1.001953 3 C py 130 -0.994812 8 H s
140 0.823735 9 H s 8 -0.808497 1 C py
45 0.737976 2 C py 77 -0.724201 3 C dxy
Vector 139 Occ=0.000000D+00 E= 5.069769D+00
MO Center= -1.1D+00, 4.1D-01, -2.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.447499 3 C s 9 1.376274 1 C pz
44 1.100199 2 C px 43 0.982380 2 C s
109 0.966406 6 H s 20 -0.861707 1 C dxz
114 0.850118 6 H pz 14 0.814753 1 C s
89 -0.778798 4 H s 74 -0.770825 3 C py
Vector 140 Occ=0.000000D+00 E= 5.176867D+00
MO Center= -1.5D-01, -1.4D-01, 3.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.243379 2 C dxy 43 3.111482 2 C s
119 2.636489 7 H s 72 -2.411427 3 C s
37 -2.372294 2 C py 66 -2.255994 3 C py
139 -1.842260 9 H s 83 1.529065 3 C dxy
39 -1.411442 2 C s 129 -1.386747 8 H s
Vector 141 Occ=0.000000D+00 E= 5.205139D+00
MO Center= 2.8D-01, -7.9D-03, 5.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.308412 2 C dyy 35 1.764888 2 C s
82 -1.588527 3 C dxx 64 -1.419934 3 C s
65 1.383175 3 C px 119 -1.346421 7 H s
83 1.259461 3 C dxy 37 -1.159484 2 C py
45 1.138961 2 C py 48 -1.087591 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.653320D+00
MO Center= 7.0D-01, -2.1D-01, 8.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.362002 3 C s 43 5.040850 2 C s
39 -4.712327 2 C s 35 -4.454671 2 C s
68 -3.484782 3 C s 14 -2.764685 1 C s
76 2.292310 3 C dxx 79 2.263588 3 C dyy
81 2.268565 3 C dzz 47 2.223691 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811448D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.084301 1 C s 6 6.668305 1 C s
21 -3.163695 1 C dyy 23 -3.174903 1 C dzz
18 -3.131127 1 C dxx 27 -2.493848 1 C dyy
24 -2.390592 1 C dxx 29 -2.400908 1 C dzz
43 -2.196672 2 C s 2 -1.795914 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949171D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.754245 2 C s 68 -5.907267 3 C s
35 4.401679 2 C s 64 -4.272950 3 C s
43 -3.634453 2 C s 72 3.647403 3 C s
50 -2.313849 2 C dyy 52 -2.302781 2 C dzz
47 -2.268846 2 C dxx 10 -2.215113 1 C s
Vector 145 Occ=0.000000D+00 E= 3.464213D+01
MO Center= 6.8D-01, -2.6D-01, 8.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.836905 2 C s 64 -5.060963 3 C s
39 -4.976332 2 C s 68 -4.764068 3 C s
35 -3.437542 2 C s 60 3.329654 3 C s
14 -3.299648 1 C s 31 2.825301 2 C s
53 1.996801 2 C dxx 76 1.996030 3 C dxx
Vector 146 Occ=0.000000D+00 E= 3.531659D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.611682 1 C s 6 5.712837 1 C s
2 -4.394839 1 C s 39 -3.441707 2 C s
27 -2.765397 1 C dyy 23 -2.697094 1 C dzz
21 -2.679961 1 C dyy 18 -2.637907 1 C dxx
24 -2.614891 1 C dxx 29 -2.577132 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561889D+01
MO Center= 6.0D-01, -1.3D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.864135 2 C s 68 -6.728151 3 C s
43 -5.331292 2 C s 72 4.769485 3 C s
35 4.173764 2 C s 64 -3.673330 3 C s
31 -3.359000 2 C s 60 3.023543 3 C s
53 -2.485546 2 C dxx 58 -2.273025 2 C dzz
center of mass
--------------
x = 0.05175491 y = -0.00226838 z = 0.00390920
moments of inertia (a.u.)
------------------
69.406618165601 59.548495547786 -19.196416302355
59.548495547786 165.281650155331 9.812004020659
-19.196416302355 9.812004020659 218.192783327616
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.135290 -0.067645 -0.067645 0.000000
1 0 1 0 0.084928 0.042464 0.042464 -0.000000
1 0 0 1 -0.021219 -0.010609 -0.010609 0.000000
2 2 0 0 -14.585845 -58.029306 -58.029306 101.472766
2 1 1 0 0.025180 17.761717 17.761717 -35.498255
2 1 0 1 0.189558 -5.898142 -5.898142 11.985841
2 0 2 0 -14.286330 -28.799583 -28.799583 43.312835
2 0 1 1 -0.134911 3.009415 3.009415 -6.153742
2 0 0 2 -16.339420 -11.783969 -11.783969 7.228518
Task times cpu: 17.4s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17374192 0.38262983 -0.14507629
2 C 6.0000 0.31666308 0.35266883 0.00412571
3 C 6.0000 1.05050908 -0.74347417 0.15572671
4 H 1.0000 -1.62827392 1.07873283 0.56352371
5 H 1.0000 -1.60465692 -0.60033517 0.06214771
6 H 1.0000 -1.46920792 0.67681083 -1.15187429
7 H 1.0000 0.81614008 1.31684683 -0.00669129
8 H 1.0000 0.60072608 -1.72885817 0.17502771
9 H 1.0000 2.12469108 -0.69414417 0.26920971
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8709985240
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62063
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 128.41781
24 Torsion 3 2 1 5 9.99785
25 Torsion 3 2 1 6 -110.51675
26 Torsion 4 1 2 7 -51.02415
27 Torsion 5 1 2 7 -169.44412
28 Torsion 6 1 2 7 70.04128
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17374192 0.38262983 -0.14507629
C 0.31666308 0.35266883 0.00412571
C 1.05050908 -0.74347417 0.15572671
H -1.62827392 1.07873283 0.56352371
H -1.60465692 -0.60033517 0.06214771
H -1.46920792 0.67681083 -1.15187429
H 0.81614008 1.31684683 -0.00669129
H 0.60072608 -1.72885817 0.17502771
H 2.12469108 -0.69414417 0.26920971
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 389.7
Time prior to 1st pass: 389.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9512219582 -1.89D+02 4.04D-04 8.14D-03 393.9
d= 0,ls=0.0,diis 2 -117.9527251006 -1.50D-03 5.36D-05 5.34D-05 398.0
d= 0,ls=0.0,diis 3 -117.9527404862 -1.54D-05 1.11D-05 1.37D-06 402.3
d= 0,ls=0.0,diis 4 -117.9527402946 1.92D-07 5.65D-06 3.09D-06 406.5
Total DFT energy = -117.952740294637
One electron energy = -297.156273476490
Coulomb energy = 126.841210108139
Exchange-Corr. energy = -18.508675450296
Nuclear repulsion energy = 70.870998524009
Numeric. integr. density = 24.000003958998
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017918D+01
MO Center= 3.2D-01, 3.5D-01, 4.2D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564827 2 C s 31 0.452869 2 C s
39 0.068541 2 C s 43 -0.056653 2 C s
72 0.034436 3 C s 35 0.029974 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016949D+01
MO Center= -1.2D+00, 3.8D-01, -1.5D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452965 1 C s
10 0.058935 1 C s 6 0.035822 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016333D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564843 3 C s 60 0.452957 3 C s
68 0.057882 3 C s 64 0.036707 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911390D-01
MO Center= 8.2D-02, 6.0D-02, 3.8D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343785 2 C s 64 0.256730 3 C s
6 0.252336 1 C s 39 0.139757 2 C s
31 -0.128642 2 C s 68 0.098262 3 C s
60 -0.096813 3 C s 2 -0.093345 1 C s
30 -0.086634 2 C s 10 0.079641 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897351D-01
MO Center= -2.6D-01, 1.0D-02, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342578 1 C s 64 -0.306772 3 C s
10 0.148774 1 C s 2 -0.126265 1 C s
68 -0.118534 3 C s 36 -0.112004 2 C px
60 0.110396 3 C s 1 -0.084242 1 C s
89 0.083708 4 H s 109 0.081928 6 H s
Vector 6 Occ=2.000000D+00 E=-5.579648D-01
MO Center= 3.8D-01, -7.9D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301140 2 C s 64 -0.232541 3 C s
119 0.140404 7 H s 39 0.133042 2 C s
6 -0.128908 1 C s 129 -0.116746 8 H s
66 0.115135 3 C py 118 0.114471 7 H s
68 -0.110666 3 C s 31 -0.101815 2 C s
Vector 7 Occ=2.000000D+00 E=-4.711635D-01
MO Center= 4.7D-01, -7.0D-02, 6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206072 3 C px 139 0.172868 9 H s
37 0.159251 2 C py 61 0.152214 3 C px
138 0.125923 9 H s 119 0.122816 7 H s
8 0.121966 1 C py 33 0.117772 2 C py
69 0.098660 3 C px 7 -0.093125 1 C px
Vector 8 Occ=2.000000D+00 E=-4.262997D-01
MO Center= 4.5D-02, -3.8D-01, 4.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.228057 3 C py 129 -0.181824 8 H s
36 0.175488 2 C px 62 0.167697 3 C py
7 -0.160099 1 C px 37 -0.127001 2 C py
99 0.127240 5 H s 128 -0.125209 8 H s
32 0.123077 2 C px 70 0.118648 3 C py
Vector 9 Occ=2.000000D+00 E=-4.201537D-01
MO Center= -1.2D+00, 5.3D-01, -2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276448 1 C pz 109 -0.212397 6 H s
5 0.197539 1 C pz 89 0.174165 4 H s
13 0.165007 1 C pz 108 -0.150233 6 H s
88 0.122199 4 H s 38 0.104377 2 C pz
110 -0.093262 6 H s 90 0.079534 4 H s
Vector 10 Occ=2.000000D+00 E=-3.747755D-01
MO Center= -5.7D-01, 1.2D-01, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.228742 1 C py 99 -0.179284 5 H s
4 0.164548 1 C py 65 -0.155258 3 C px
89 0.153421 4 H s 12 0.151895 1 C py
37 -0.122436 2 C py 98 -0.122661 5 H s
139 -0.121111 9 H s 61 -0.113115 3 C px
Vector 11 Occ=2.000000D+00 E=-3.496554D-01
MO Center= 3.2D-01, -4.0D-02, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.178232 7 H s 7 0.175319 1 C px
36 -0.169122 2 C px 129 -0.144014 8 H s
139 0.133964 9 H s 118 -0.132049 7 H s
37 -0.130458 2 C py 3 0.121255 1 C px
65 0.117494 3 C px 32 -0.116079 2 C px
Vector 12 Occ=2.000000D+00 E=-2.635540D-01
MO Center= 5.4D-01, -1.7D-01, 5.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274253 3 C pz 38 0.253596 2 C pz
71 0.235258 3 C pz 42 0.210816 2 C pz
63 0.183132 3 C pz 34 0.167971 2 C pz
109 0.099868 6 H s 110 0.086184 6 H s
89 -0.083284 4 H s 9 -0.077330 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.587715D-03
MO Center= -6.1D-01, 4.9D-01, -4.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.107039 1 C s 43 -3.705837 2 C s
72 2.477637 3 C s 44 1.818757 2 C px
121 -1.630691 7 H s 45 1.279118 2 C py
91 -1.044494 4 H s 131 -1.042856 8 H s
101 -1.002127 5 H s 111 -0.986106 6 H s
Vector 14 Occ=0.000000D+00 E= 2.781861D-05
MO Center= 5.6D-01, -3.3D-01, 5.4D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.811124 3 C pz 46 0.800275 2 C pz
111 0.632186 6 H s 72 0.540001 3 C s
42 0.423112 2 C pz 43 -0.375238 2 C s
71 -0.355521 3 C pz 101 -0.300984 5 H s
45 0.292702 2 C py 14 -0.283259 1 C s
Vector 15 Occ=0.000000D+00 E= 1.551113D-02
MO Center= 5.1D-01, 3.3D-01, 6.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.066004 1 C s 121 2.260949 7 H s
72 -1.809688 3 C s 141 1.804019 9 H s
43 -1.701280 2 C s 101 -1.599272 5 H s
45 -0.922934 2 C py 111 -0.710431 6 H s
73 -0.609800 3 C px 91 -0.612204 4 H s
Vector 16 Occ=0.000000D+00 E= 1.750612D-02
MO Center= 4.8D-01, -1.0D+00, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.775310 3 C s 43 -4.156065 2 C s
131 -2.543103 8 H s 91 1.175272 4 H s
141 -1.163069 9 H s 121 1.069823 7 H s
111 0.798134 6 H s 15 0.491163 1 C px
73 -0.483245 3 C px 45 0.390148 2 C py
Vector 17 Occ=0.000000D+00 E= 3.480829D-02
MO Center= -1.3D+00, 1.3D+00, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.775540 6 H s 91 -3.157914 4 H s
43 -3.030598 2 C s 72 2.834643 3 C s
17 1.699064 1 C pz 45 0.984594 2 C py
101 -0.792800 5 H s 73 -0.717600 3 C px
46 -0.622886 2 C pz 14 0.595140 1 C s
Vector 18 Occ=0.000000D+00 E= 4.496105D-02
MO Center= 7.4D-01, -9.8D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.734719 9 H s 121 5.280271 7 H s
131 4.442661 8 H s 73 3.806017 3 C px
44 -2.954168 2 C px 45 -2.961326 2 C py
43 -2.443640 2 C s 74 2.355190 3 C py
91 -1.603072 4 H s 111 -1.272073 6 H s
Vector 19 Occ=0.000000D+00 E= 5.608864D-02
MO Center= -9.7D-01, -1.0D+00, 2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.474146 5 H s 131 -4.001216 8 H s
72 -3.169468 3 C s 43 2.724751 2 C s
91 -2.568617 4 H s 141 2.118851 9 H s
16 1.957526 1 C py 74 -1.653702 3 C py
44 1.579780 2 C px 111 -1.575075 6 H s
Vector 20 Occ=0.000000D+00 E= 7.848947D-02
MO Center= -5.1D-01, 1.8D-01, 2.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.301868 2 C s 72 -10.223429 3 C s
14 -7.789582 1 C s 45 -4.496597 2 C py
121 4.304036 7 H s 15 -3.329898 1 C px
16 2.708514 1 C py 44 -2.704008 2 C px
73 2.548130 3 C px 111 -2.228303 6 H s
Vector 21 Occ=0.000000D+00 E= 8.770513D-02
MO Center= 6.2D-01, -4.2D-01, 5.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.030298 2 C s 72 -4.478082 3 C s
14 -2.845973 1 C s 45 -2.034107 2 C py
91 -1.841921 4 H s 121 1.474932 7 H s
111 1.287614 6 H s 75 1.244447 3 C pz
73 1.184934 3 C px 16 0.867200 1 C py
Vector 22 Occ=0.000000D+00 E= 9.243024D-02
MO Center= -6.6D-01, -2.3D-01, -1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.471885 2 C s 72 -7.036987 3 C s
45 -3.413559 2 C py 17 3.340985 1 C pz
91 -2.624501 4 H s 14 -2.442319 1 C s
16 2.114812 1 C py 46 -2.074933 2 C pz
101 1.747331 5 H s 74 -1.708570 3 C py
Vector 23 Occ=0.000000D+00 E= 9.894737D-02
MO Center= -3.7D-01, 1.1D+00, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.514712 2 C s 14 -17.364145 1 C s
72 -11.688130 3 C s 45 -5.815859 2 C py
73 5.803657 3 C px 44 -5.459800 2 C px
121 5.203110 7 H s 15 -5.171598 1 C px
141 -4.709475 9 H s 131 3.716949 8 H s
Vector 24 Occ=0.000000D+00 E= 1.123401D-01
MO Center= 5.4D-01, -9.2D-02, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.695123 2 C s 14 -11.259443 1 C s
44 -5.902895 2 C px 73 4.339257 3 C px
72 -3.328441 3 C s 74 -2.317448 3 C py
121 2.074912 7 H s 141 -1.983311 9 H s
15 -1.888306 1 C px 101 1.871852 5 H s
Vector 25 Occ=0.000000D+00 E= 1.221005D-01
MO Center= -8.7D-01, 5.0D-01, -5.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.511121 1 C s 72 4.256587 3 C s
43 -3.916078 2 C s 44 3.598655 2 C px
101 -3.577946 5 H s 91 -2.816568 4 H s
45 2.534731 2 C py 111 -2.304990 6 H s
141 -2.248464 9 H s 121 -2.103758 7 H s
Vector 26 Occ=0.000000D+00 E= 1.376140D-01
MO Center= 2.9D-01, 6.0D-02, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.174535 1 C s 72 -14.826030 3 C s
44 12.135188 2 C px 15 6.833397 1 C px
74 -6.112104 3 C py 121 -4.965599 7 H s
111 2.769388 6 H s 16 -2.523049 1 C py
91 2.344181 4 H s 131 -2.307916 8 H s
Vector 27 Occ=0.000000D+00 E= 1.381773D-01
MO Center= 2.5D-01, -1.0D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.893709 1 C s 43 -6.671561 2 C s
72 -6.691340 3 C s 44 5.528537 2 C px
74 -4.522438 3 C py 131 -4.414921 8 H s
101 -3.623508 5 H s 121 3.627529 7 H s
15 2.467377 1 C px 141 2.331871 9 H s
Vector 28 Occ=0.000000D+00 E= 1.446145D-01
MO Center= 1.9D-01, -4.5D-01, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.614276 3 C s 91 4.220637 4 H s
131 -3.688661 8 H s 111 -3.224773 6 H s
43 -2.687463 2 C s 17 -2.553262 1 C pz
101 2.385529 5 H s 141 -2.356433 9 H s
14 -2.232561 1 C s 68 -2.056141 3 C s
Vector 29 Occ=0.000000D+00 E= 1.462375D-01
MO Center= 5.0D-01, -1.1D+00, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.144867 8 H s 43 5.783386 2 C s
72 -5.596801 3 C s 44 -4.645852 2 C px
14 -4.117688 1 C s 101 -3.525750 5 H s
74 3.417818 3 C py 111 -3.164417 6 H s
15 -2.500847 1 C px 68 2.472296 3 C s
Vector 30 Occ=0.000000D+00 E= 1.597166D-01
MO Center= 7.5D-01, 2.8D-01, 2.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.604000 3 C s 45 11.049479 2 C py
73 -9.912638 3 C px 121 -9.520239 7 H s
14 -9.400633 1 C s 141 9.114157 9 H s
131 -6.001224 8 H s 43 3.733511 2 C s
15 -3.444341 1 C px 16 -2.903624 1 C py
Vector 31 Occ=0.000000D+00 E= 1.667132D-01
MO Center= -3.6D-01, 6.0D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.143787 3 C s 43 -39.329999 2 C s
45 16.525990 2 C py 44 -15.910913 2 C px
74 14.370142 3 C py 14 -11.948709 1 C s
101 -10.239743 5 H s 16 -7.463814 1 C py
131 7.106969 8 H s 15 -4.686243 1 C px
Vector 32 Occ=0.000000D+00 E= 1.858168D-01
MO Center= -1.0D+00, 5.9D-01, 2.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.984539 3 C s 43 -5.434544 2 C s
91 -3.277856 4 H s 131 -2.937085 8 H s
73 -2.846590 3 C px 14 -2.470650 1 C s
90 2.478797 4 H s 101 2.166500 5 H s
141 2.170086 9 H s 121 1.689858 7 H s
Vector 33 Occ=0.000000D+00 E= 2.003289D-01
MO Center= -1.1D-01, 1.3D-01, -1.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.710849 3 C s 43 -15.829231 2 C s
14 -7.451412 1 C s 73 -6.234303 3 C px
44 -5.753084 2 C px 45 5.104097 2 C py
141 3.832694 9 H s 74 3.131775 3 C py
15 -2.488103 1 C px 131 -2.229509 8 H s
Vector 34 Occ=0.000000D+00 E= 2.083987D-01
MO Center= 1.5D-01, -2.7D-01, 2.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.424250 1 C s 43 -24.889133 2 C s
44 16.326528 2 C px 15 9.924261 1 C px
74 -5.610998 3 C py 72 -4.825592 3 C s
131 -4.047834 8 H s 68 3.831468 3 C s
130 -3.571089 8 H s 45 -2.421731 2 C py
Vector 35 Occ=0.000000D+00 E= 2.229814D-01
MO Center= 3.6D-01, -1.1D-03, -2.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.359573 2 C s 72 -56.748293 3 C s
14 -20.960473 1 C s 45 -20.031339 2 C py
74 -10.367788 3 C py 73 6.631584 3 C px
121 6.518104 7 H s 16 5.450406 1 C py
15 -4.675280 1 C px 39 -4.407575 2 C s
Vector 36 Occ=0.000000D+00 E= 2.610045D-01
MO Center= -7.0D-02, 2.6D-01, -5.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.570102 1 C s 44 15.370587 2 C px
72 -11.618706 3 C s 74 -6.949742 3 C py
121 -6.680702 7 H s 15 6.556005 1 C px
73 -6.127848 3 C px 131 -5.688348 8 H s
141 5.676810 9 H s 43 -5.293144 2 C s
Vector 37 Occ=0.000000D+00 E= 2.895506D-01
MO Center= -1.3D+00, 2.4D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.332269 1 C s 72 -20.212488 3 C s
45 -8.287551 2 C py 10 7.910999 1 C s
73 7.050258 3 C px 39 -5.330470 2 C s
110 -5.299686 6 H s 90 -5.060562 4 H s
100 -4.649205 5 H s 121 3.796474 7 H s
Vector 38 Occ=0.000000D+00 E= 3.494163D-01
MO Center= 3.3D-01, -1.7D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.921643 2 C s 14 19.407792 1 C s
72 14.745760 3 C s 73 -13.083206 3 C px
45 12.883343 2 C py 44 12.587039 2 C px
121 -8.594359 7 H s 141 7.241348 9 H s
131 -7.050014 8 H s 10 5.668725 1 C s
Vector 39 Occ=0.000000D+00 E= 3.754363D-01
MO Center= 2.9D-01, -3.1D-01, 9.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.182759 3 C s 68 8.793151 3 C s
39 -7.507493 2 C s 14 6.032346 1 C s
44 5.466149 2 C px 74 -4.548561 3 C py
43 4.453546 2 C s 41 3.956403 2 C py
70 3.894607 3 C py 45 -2.890527 2 C py
Vector 40 Occ=0.000000D+00 E= 4.055341D-01
MO Center= 2.2D-01, -1.1D-01, -1.9D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.286800 2 C s 68 -6.359996 3 C s
14 -6.097455 1 C s 72 -5.518271 3 C s
45 -4.106898 2 C py 44 -2.715619 2 C px
15 -2.393705 1 C px 121 2.349345 7 H s
64 2.171100 3 C s 10 1.911893 1 C s
Vector 41 Occ=0.000000D+00 E= 4.345981D-01
MO Center= -5.7D-01, 1.5D-01, 8.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.046745 2 C s 14 -8.998633 1 C s
39 -5.063149 2 C s 10 -3.734497 1 C s
73 -3.154591 3 C px 141 3.060236 9 H s
110 2.607193 6 H s 74 -2.568778 3 C py
72 -2.469948 3 C s 131 -2.444704 8 H s
Vector 42 Occ=0.000000D+00 E= 4.410747D-01
MO Center= -5.3D-01, 1.3D-01, -2.1D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.448957 2 C s 14 -9.621283 1 C s
72 -9.379381 3 C s 10 -4.992076 1 C s
74 -3.299189 3 C py 90 3.135691 4 H s
45 -2.922585 2 C py 131 -2.306805 8 H s
141 2.256346 9 H s 68 2.183113 3 C s
Vector 43 Occ=0.000000D+00 E= 4.610785D-01
MO Center= 5.7D-01, 1.7D-01, 1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.369635 2 C s 14 -5.330965 1 C s
43 -5.255480 2 C s 120 3.052284 7 H s
121 3.013968 7 H s 44 -2.694094 2 C px
10 -2.161558 1 C s 140 1.924513 9 H s
35 -1.872430 2 C s 45 -1.802939 2 C py
Vector 44 Occ=0.000000D+00 E= 4.723243D-01
MO Center= -9.0D-01, 2.9D-01, -8.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.357068 3 C s 43 10.880116 2 C s
45 -7.045898 2 C py 16 4.974321 1 C py
101 4.726346 5 H s 68 -4.594245 3 C s
74 -4.421971 3 C py 44 4.116455 2 C px
131 -3.756288 8 H s 10 -3.683179 1 C s
Vector 45 Occ=0.000000D+00 E= 5.067560D-01
MO Center= -4.2D-01, 2.2D-01, 1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.115919 3 C s 43 10.960767 2 C s
10 -4.600459 1 C s 45 -3.432084 2 C py
14 -2.729180 1 C s 73 1.694800 3 C px
13 -1.655757 1 C pz 39 1.651629 2 C s
90 1.551114 4 H s 6 1.469792 1 C s
Vector 46 Occ=0.000000D+00 E= 5.106037D-01
MO Center= 1.4D-01, -1.2D-01, -2.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.899733 1 C s 43 -10.872033 2 C s
72 8.203113 3 C s 39 -5.137971 2 C s
14 4.862209 1 C s 6 -4.032587 1 C s
130 -2.639808 8 H s 120 2.271401 7 H s
27 -2.257419 1 C dyy 110 -2.075768 6 H s
Vector 47 Occ=0.000000D+00 E= 5.276442D-01
MO Center= 5.4D-01, -9.8D-02, 4.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.988542 3 C s 43 -3.058596 2 C s
45 2.273235 2 C py 121 -1.001655 7 H s
13 -0.994555 1 C pz 68 0.878865 3 C s
17 0.863177 1 C pz 46 -0.843369 2 C pz
120 -0.836207 7 H s 111 0.816237 6 H s
Vector 48 Occ=0.000000D+00 E= 5.392133D-01
MO Center= 3.2D-01, -6.0D-01, 4.8D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.052068 3 C s 68 -11.423558 3 C s
39 8.905894 2 C s 43 -7.931318 2 C s
10 -4.815273 1 C s 64 3.638697 3 C s
44 -3.473870 2 C px 14 -3.411022 1 C s
35 -3.004346 2 C s 121 2.615795 7 H s
Vector 49 Occ=0.000000D+00 E= 5.525304D-01
MO Center= 4.1D-01, 6.4D-02, -1.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.198814 2 C s 72 -12.766553 3 C s
10 7.743967 1 C s 68 -5.632545 3 C s
39 -3.602397 2 C s 140 3.577776 9 H s
45 -3.330443 2 C py 14 -3.124378 1 C s
74 -2.795001 3 C py 6 -2.565717 1 C s
Vector 50 Occ=0.000000D+00 E= 5.603652D-01
MO Center= -1.4D-01, 6.9D-02, -4.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.044014 1 C s 43 -4.405414 2 C s
39 4.066311 2 C s 10 3.135395 1 C s
110 -2.704004 6 H s 44 2.610106 2 C px
111 2.518438 6 H s 13 -2.341883 1 C pz
120 -1.713043 7 H s 15 1.475460 1 C px
Vector 51 Occ=0.000000D+00 E= 5.626424D-01
MO Center= -4.0D-01, 4.0D-01, 3.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.432375 1 C s 44 7.186458 2 C px
72 -7.068467 3 C s 68 4.981034 3 C s
10 4.301235 1 C s 43 -3.640330 2 C s
15 3.593768 1 C px 39 3.006846 2 C s
90 -3.011308 4 H s 74 -2.970288 3 C py
Vector 52 Occ=0.000000D+00 E= 5.845104D-01
MO Center= -6.4D-01, -5.5D-01, 9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.267126 2 C s 72 -14.754691 3 C s
10 -9.855527 1 C s 45 -5.220144 2 C py
68 5.016781 3 C s 14 -4.910885 1 C s
100 4.400450 5 H s 39 -3.699026 2 C s
6 2.710776 1 C s 131 2.597185 8 H s
Vector 53 Occ=0.000000D+00 E= 5.993717D-01
MO Center= -1.0D-02, 1.3D-01, -1.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.058042 2 C s 72 -3.242785 3 C s
39 -3.102224 2 C s 111 -2.104064 6 H s
91 2.055573 4 H s 13 1.996024 1 C pz
14 -1.762735 1 C s 71 -1.394982 3 C pz
42 1.369381 2 C pz 90 -1.289639 4 H s
Vector 54 Occ=0.000000D+00 E= 6.057843D-01
MO Center= -2.1D-01, 1.6D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.833669 2 C s 72 -18.115343 3 C s
39 -15.231660 2 C s 10 10.272013 1 C s
45 -5.825866 2 C py 14 -4.500549 1 C s
68 3.787846 3 C s 35 3.749332 2 C s
15 -3.528312 1 C px 11 3.453315 1 C px
Vector 55 Occ=0.000000D+00 E= 6.410209D-01
MO Center= 4.9D-01, 1.3D-02, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.877392 1 C s 43 2.436116 2 C s
39 -1.951515 2 C s 72 -1.939293 3 C s
13 -1.852514 1 C pz 110 -1.810189 6 H s
42 1.175478 2 C pz 6 -0.881706 1 C s
35 0.625413 2 C s 27 -0.609692 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.749813D-01
MO Center= 4.9D-01, -9.6D-02, 5.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.903435 1 C s 43 -3.613815 2 C s
44 2.397232 2 C px 39 2.117879 2 C s
73 -1.738117 3 C px 10 -1.633789 1 C s
130 -1.350438 8 H s 72 1.294187 3 C s
45 1.186560 2 C py 42 1.171921 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.884925D-01
MO Center= 8.4D-01, -2.4D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.932645 1 C s 43 -15.253104 2 C s
44 10.779893 2 C px 73 -9.086003 3 C px
45 8.709921 2 C py 72 8.212700 3 C s
120 -6.338695 7 H s 121 -5.873853 7 H s
130 -5.727685 8 H s 140 4.542498 9 H s
Vector 58 Occ=0.000000D+00 E= 7.048110D-01
MO Center= -9.0D-01, 2.3D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.911143 1 C s 10 -9.779079 1 C s
43 -9.346698 2 C s 72 -7.397079 3 C s
44 5.411640 2 C px 15 4.682763 1 C px
40 -4.383255 2 C px 39 4.150565 2 C s
11 -3.989183 1 C px 45 -3.290286 2 C py
Vector 59 Occ=0.000000D+00 E= 7.245135D-01
MO Center= 7.3D-01, -2.0D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.385005 3 C s 43 22.209386 2 C s
39 -15.631831 2 C s 68 15.595460 3 C s
45 -7.314987 2 C py 74 -6.827155 3 C py
41 6.739371 2 C py 70 6.582026 3 C py
44 5.915519 2 C px 40 -5.252073 2 C px
Vector 60 Occ=0.000000D+00 E= 7.847905D-01
MO Center= -1.5D-01, 3.9D-01, 4.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.014392 1 C s 72 -4.502407 3 C s
41 4.200483 2 C py 68 3.449390 3 C s
43 -3.181428 2 C s 45 -3.052369 2 C py
119 -2.470687 7 H s 121 2.041815 7 H s
12 -1.976859 1 C py 15 1.557500 1 C px
Vector 61 Occ=0.000000D+00 E= 7.973195D-01
MO Center= 1.5D-01, -2.2D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.475443 2 C s 10 -4.700153 1 C s
69 4.033675 3 C px 43 -3.916237 2 C s
40 -3.702080 2 C px 68 -3.127498 3 C s
72 3.026402 3 C s 41 -2.821702 2 C py
73 -2.726503 3 C px 131 -2.147673 8 H s
Vector 62 Occ=0.000000D+00 E= 8.624430D-01
MO Center= -1.2D+00, 2.9D-01, -1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.540677 3 C px 40 1.504111 2 C px
10 1.099408 1 C s 41 1.101756 2 C py
14 0.821938 1 C s 68 0.785940 3 C s
72 -0.718385 3 C s 116 -0.711626 6 H py
139 0.686938 9 H s 107 0.677798 5 H pz
Vector 63 Occ=0.000000D+00 E= 9.149704D-01
MO Center= 1.0D+00, -9.5D-01, 1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.844894 1 C s 69 3.593622 3 C px
40 -3.355059 2 C px 43 -3.275428 2 C s
44 2.822608 2 C px 70 2.190161 3 C py
39 1.869761 2 C s 72 -1.788179 3 C s
139 -1.738034 9 H s 11 -1.426649 1 C px
Vector 64 Occ=0.000000D+00 E= 9.339531D-01
MO Center= 1.5D-01, 6.7D-02, -8.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.144578 1 C s 39 -2.931955 2 C s
72 2.449984 3 C s 43 -1.616385 2 C s
40 1.389386 2 C px 45 1.270193 2 C py
42 1.240030 2 C pz 71 -1.200147 3 C pz
41 1.190797 2 C py 11 1.020810 1 C px
Vector 65 Occ=0.000000D+00 E= 9.426650D-01
MO Center= 2.0D-01, 4.1D-04, 1.3D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.047416 1 C s 72 5.671467 3 C s
40 5.574216 2 C px 39 -4.995204 2 C s
11 3.073663 1 C px 45 2.748073 2 C py
14 -2.674890 1 C s 120 -1.599547 7 H s
68 -1.527746 3 C s 69 -1.421208 3 C px
Vector 66 Occ=0.000000D+00 E= 1.000661D+00
MO Center= 4.5D-02, 1.5D-01, -4.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.599571 2 C s 14 -1.428184 1 C s
10 -1.372490 1 C s 28 1.283904 1 C dyz
89 -1.116757 4 H s 26 -0.840787 1 C dxz
109 0.788777 6 H s 27 0.758151 1 C dyy
127 -0.715140 7 H pz 57 0.699512 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.012061D+00
MO Center= 6.9D-01, -3.7D-01, 9.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.884741 1 C s 39 -1.697987 2 C s
42 -1.547546 2 C pz 71 1.401677 3 C pz
137 -1.111555 8 H pz 13 1.018051 1 C pz
127 0.986638 7 H pz 72 0.810072 3 C s
40 0.797577 2 C px 55 -0.515632 2 C dxz
Vector 68 Occ=0.000000D+00 E= 1.056584D+00
MO Center= -4.9D-02, -1.3D-02, 3.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.694909 2 C s 10 -7.334835 1 C s
41 -4.545609 2 C py 35 -3.567382 2 C s
43 -3.421996 2 C s 68 -2.609584 3 C s
72 2.592525 3 C s 6 2.352381 1 C s
58 -2.275714 2 C dzz 27 1.960587 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.097350D+00
MO Center= -7.8D-01, 4.1D-02, -4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.283446 2 C s 72 -6.443823 3 C s
14 -4.602329 1 C s 45 -3.770426 2 C py
12 -3.240170 1 C py 39 -3.100957 2 C s
68 -2.828029 3 C s 16 2.333797 1 C py
101 2.015494 5 H s 35 1.970805 2 C s
Vector 70 Occ=0.000000D+00 E= 1.104435D+00
MO Center= -2.1D-01, -1.4D-01, 2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.523088 1 C pz 10 2.430508 1 C s
39 -2.343016 2 C s 89 -1.724452 4 H s
109 1.675522 6 H s 86 1.527651 3 C dyz
68 -1.502521 3 C s 43 1.422832 2 C s
40 1.360131 2 C px 84 -1.318623 3 C dxz
Vector 71 Occ=0.000000D+00 E= 1.138803D+00
MO Center= 8.2D-02, -2.4D-01, 1.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.245621 1 C s 43 -5.335117 2 C s
68 4.001074 3 C s 70 3.685317 3 C py
40 -3.547249 2 C px 41 3.135821 2 C py
44 2.763409 2 C px 12 -2.345258 1 C py
35 -2.345118 2 C s 15 1.795274 1 C px
Vector 72 Occ=0.000000D+00 E= 1.161578D+00
MO Center= -4.3D-01, 1.2D-02, 9.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.059312 1 C pz 43 -1.889087 2 C s
14 1.489525 1 C s 72 1.365900 3 C s
84 1.357023 3 C dxz 68 1.229876 3 C s
12 -1.031749 1 C py 109 1.033077 6 H s
26 1.008155 1 C dxz 42 -1.004725 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.180117D+00
MO Center= -9.3D-01, 2.3D-01, -8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.664329 1 C s 43 -5.649065 2 C s
72 5.195550 3 C s 11 4.132650 1 C px
35 -2.640956 2 C s 56 -2.368125 2 C dyy
64 2.325338 3 C s 14 1.869080 1 C s
53 -1.683364 2 C dxx 85 1.684912 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.198646D+00
MO Center= -2.4D-01, 1.3D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.250009 1 C s 68 4.044786 3 C s
39 -3.272071 2 C s 12 -2.511606 1 C py
64 -2.287621 3 C s 82 -1.912184 3 C dxx
45 1.817927 2 C py 120 -1.777785 7 H s
40 1.577509 2 C px 6 -1.541263 1 C s
Vector 75 Occ=0.000000D+00 E= 1.229245D+00
MO Center= -3.8D-02, 8.6D-02, -7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.731693 3 C s 39 -3.386226 2 C s
64 -2.940105 3 C s 69 -2.429741 3 C px
87 -2.011039 3 C dzz 85 -1.858852 3 C dyy
41 1.833337 2 C py 82 -1.748934 3 C dxx
43 -1.597676 2 C s 109 -1.531585 6 H s
Vector 76 Occ=0.000000D+00 E= 1.261175D+00
MO Center= 1.2D-01, 5.4D-02, 3.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.917800 3 C s 64 -2.840506 3 C s
39 -2.322181 2 C s 85 -2.129410 3 C dyy
69 -2.114901 3 C px 72 -2.068458 3 C s
10 -1.911699 1 C s 82 -1.903625 3 C dxx
41 1.722718 2 C py 87 -1.721803 3 C dzz
Vector 77 Occ=0.000000D+00 E= 1.298098D+00
MO Center= 3.5D-01, -3.9D-02, 3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.956820 3 C s 72 -5.341708 3 C s
39 -4.925102 2 C s 43 4.352403 2 C s
10 -3.540003 1 C s 11 -2.782375 1 C px
70 2.455416 3 C py 35 2.094712 2 C s
69 -1.893566 3 C px 53 1.864760 2 C dxx
Vector 78 Occ=0.000000D+00 E= 1.302386D+00
MO Center= -4.4D-01, 6.6D-01, -7.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.830672 1 C s 68 -9.093316 3 C s
72 8.511659 3 C s 40 7.721281 2 C px
43 -6.342877 2 C s 70 -3.126353 3 C py
41 -2.987127 2 C py 11 2.738415 1 C px
45 2.210491 2 C py 44 -2.161992 2 C px
Vector 79 Occ=0.000000D+00 E= 1.385393D+00
MO Center= -4.8D-02, 2.2D-02, 2.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.804653 2 C s 43 -16.910946 2 C s
72 12.777483 3 C s 68 -7.695652 3 C s
41 -4.290769 2 C py 35 -3.970967 2 C s
58 -3.549710 2 C dzz 45 3.066107 2 C py
56 -2.909909 2 C dyy 69 2.912299 3 C px
Vector 80 Occ=0.000000D+00 E= 1.391415D+00
MO Center= -4.9D-01, 4.8D-01, 1.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.325517 2 C s 43 -3.882335 2 C s
72 2.891179 3 C s 68 -2.580321 3 C s
13 2.141820 1 C pz 57 1.893711 2 C dyz
90 -1.643587 4 H s 110 1.633455 6 H s
84 -1.541135 3 C dxz 109 1.413289 6 H s
Vector 81 Occ=0.000000D+00 E= 1.411877D+00
MO Center= -4.8D-01, 1.3D-01, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.222564 3 C s 43 -5.506070 2 C s
99 -2.812811 5 H s 10 -2.703209 1 C s
27 2.625276 1 C dyy 44 -2.631751 2 C px
74 2.386186 3 C py 6 2.250037 1 C s
45 2.121492 2 C py 24 2.014759 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.422075D+00
MO Center= 3.7D-01, 1.1D-01, -1.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.850500 3 C s 72 -4.395929 3 C s
43 3.779181 2 C s 70 3.744961 3 C py
41 3.471781 2 C py 10 -3.159480 1 C s
39 -2.349015 2 C s 83 -2.263944 3 C dxy
129 2.178873 8 H s 40 -1.751151 2 C px
Vector 83 Occ=0.000000D+00 E= 1.444452D+00
MO Center= -6.9D-01, 1.4D-01, 4.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.835515 1 C dyz 10 2.776661 1 C s
109 2.578628 6 H s 89 -2.071132 4 H s
57 -1.979314 2 C dyz 29 -1.878033 1 C dzz
13 1.810974 1 C pz 6 -1.556655 1 C s
44 1.424563 2 C px 41 1.411791 2 C py
Vector 84 Occ=0.000000D+00 E= 1.450586D+00
MO Center= -4.0D-01, -2.6D-01, -3.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.838774 1 C s 39 -7.075006 2 C s
72 -5.580185 3 C s 43 4.891180 2 C s
29 -4.313437 1 C dzz 6 -3.857020 1 C s
68 3.748341 3 C s 24 -3.175195 1 C dxx
89 2.671640 4 H s 44 2.360962 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478920D+00
MO Center= 5.2D-01, -4.1D-01, 5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.595477 3 C s 10 8.992082 1 C s
72 -7.087893 3 C s 39 -6.412328 2 C s
85 -4.769267 3 C dyy 64 -4.188988 3 C s
35 3.637707 2 C s 6 -3.475837 1 C s
82 -3.043742 3 C dxx 27 -3.015530 1 C dyy
Vector 86 Occ=0.000000D+00 E= 1.511706D+00
MO Center= 5.8D-01, -1.1D+00, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.501098 1 C s 68 7.336047 3 C s
43 -6.491844 2 C s 44 6.142992 2 C px
130 -3.932812 8 H s 10 3.388122 1 C s
39 -3.392739 2 C s 73 -3.314835 3 C px
45 3.042892 2 C py 121 -2.915817 7 H s
Vector 87 Occ=0.000000D+00 E= 1.522360D+00
MO Center= 1.3D-01, 3.0D-01, -6.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.548731 2 C s 43 -4.545716 2 C s
14 3.766030 1 C s 26 3.454572 1 C dxz
45 2.750351 2 C py 44 2.736336 2 C px
73 -2.746293 3 C px 109 -2.737232 6 H s
120 -2.651745 7 H s 72 2.468406 3 C s
Vector 88 Occ=0.000000D+00 E= 1.534481D+00
MO Center= 5.0D-01, 2.5D-01, 9.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.761115 2 C s 43 -8.472283 2 C s
14 6.273534 1 C s 72 5.055626 3 C s
45 4.345222 2 C py 73 -4.024508 3 C px
44 3.642869 2 C px 120 -3.480909 7 H s
68 -2.961934 3 C s 26 -2.598523 1 C dxz
Vector 89 Occ=0.000000D+00 E= 1.552263D+00
MO Center= -5.4D-01, -5.9D-02, -5.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.330723 1 C s 14 8.274872 1 C s
43 -8.217781 2 C s 72 4.111638 3 C s
39 3.132865 2 C s 100 -2.785275 5 H s
68 -2.641906 3 C s 129 2.595570 8 H s
24 -2.438858 1 C dxx 139 -2.421361 9 H s
Vector 90 Occ=0.000000D+00 E= 1.591573D+00
MO Center= -9.0D-01, 1.8D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.254545 1 C s 72 -7.185337 3 C s
6 6.256370 1 C s 27 4.052346 1 C dyy
10 -3.716352 1 C s 29 3.667621 1 C dzz
89 -3.435889 4 H s 109 -3.073208 6 H s
11 -3.017385 1 C px 45 -2.828072 2 C py
Vector 91 Occ=0.000000D+00 E= 1.716346D+00
MO Center= -2.5D-01, 4.9D-01, -9.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.520433 1 C s 54 5.106840 2 C dxy
43 -4.686338 2 C s 25 4.340836 1 C dxy
10 -4.018987 1 C s 39 3.796184 2 C s
99 -3.362015 5 H s 6 3.061276 1 C s
56 -2.853049 2 C dyy 27 2.731484 1 C dyy
Vector 92 Occ=0.000000D+00 E= 1.855398D+00
MO Center= 1.8D-01, 8.7D-03, -1.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.695062 7 H s 56 7.028929 2 C dyy
82 -6.590979 3 C dxx 139 6.441568 9 H s
10 6.228643 1 C s 54 5.533352 2 C dxy
35 3.877355 2 C s 72 3.509730 3 C s
43 -3.087759 2 C s 64 -2.841550 3 C s
Vector 93 Occ=0.000000D+00 E= 1.995744D+00
MO Center= 4.2D-01, -2.4D-02, 3.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.605364 2 C dxx 64 -6.529063 3 C s
14 -6.404069 1 C s 129 6.373290 8 H s
6 -5.989563 1 C s 85 -5.952483 3 C dyy
43 5.744504 2 C s 10 5.679286 1 C s
82 -5.385531 3 C dxx 35 4.719669 2 C s
Vector 94 Occ=0.000000D+00 E= 2.581036D+00
MO Center= -9.5D-01, 4.4D-01, -9.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.869321 2 C s 89 -2.767526 4 H s
72 -2.506399 3 C s 109 2.136216 6 H s
13 1.543035 1 C pz 17 -1.163118 1 C pz
88 1.064607 4 H s 111 -0.912577 6 H s
108 -0.902740 6 H s 39 -0.888932 2 C s
Vector 95 Occ=0.000000D+00 E= 2.684349D+00
MO Center= -1.0D+00, -1.7D-01, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.723133 2 C s 99 3.707766 5 H s
68 -3.463906 3 C s 10 -3.355018 1 C s
139 -2.794894 9 H s 82 2.374816 3 C dxx
12 2.127045 1 C py 35 -2.089751 2 C s
64 2.012619 3 C s 56 -1.993578 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.744344D+00
MO Center= 5.7D-01, -8.6D-03, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.153981 7 H s 129 -3.494155 8 H s
39 3.162858 2 C s 35 -2.792446 2 C s
56 -2.622315 2 C dyy 68 -2.196563 3 C s
64 2.128427 3 C s 41 -1.986873 2 C py
10 -1.866418 1 C s 72 1.857200 3 C s
Vector 97 Occ=0.000000D+00 E= 2.760431D+00
MO Center= 3.4D-01, 6.6D-02, 6.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.622811 4 H s 38 -1.108234 2 C pz
109 -1.062571 6 H s 67 -0.984856 3 C pz
34 0.902044 2 C pz 63 0.790746 3 C pz
26 0.785228 1 C dxz 13 -0.738916 1 C pz
43 -0.677601 2 C s 42 0.618566 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.811777D+00
MO Center= 5.2D-01, -2.3D-01, 1.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.588793 3 C s 139 3.606152 9 H s
14 -3.312613 1 C s 129 3.080644 8 H s
43 -2.934887 2 C s 68 -2.498122 3 C s
45 2.258505 2 C py 109 -2.233105 6 H s
89 -1.984991 4 H s 39 1.959887 2 C s
Vector 99 Occ=0.000000D+00 E= 2.898183D+00
MO Center= 7.1D-01, -3.2D-01, 9.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.285226 2 C pz 67 -1.226095 3 C pz
63 0.878851 3 C pz 34 -0.863736 2 C pz
86 -0.749612 3 C dyz 43 0.680728 2 C s
72 -0.643388 3 C s 84 0.592510 3 C dxz
57 -0.541139 2 C dyz 99 -0.538958 5 H s
Vector 100 Occ=0.000000D+00 E= 2.943834D+00
MO Center= 5.9D-01, -3.5D-01, 7.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.856642 9 H s 69 -2.971753 3 C px
39 -2.763121 2 C s 6 -2.734168 1 C s
99 2.528616 5 H s 53 2.135265 2 C dxx
35 2.116827 2 C s 119 -2.080777 7 H s
109 1.965887 6 H s 64 -1.864798 3 C s
Vector 101 Occ=0.000000D+00 E= 3.046410D+00
MO Center= -3.3D-01, 7.1D-02, -4.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.370811 1 C s 43 -4.642424 2 C s
129 3.938679 8 H s 64 -3.816844 3 C s
6 -3.438885 1 C s 89 3.437098 4 H s
109 3.444730 6 H s 85 -2.953252 3 C dyy
99 2.887553 5 H s 82 -2.660156 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.111790D+00
MO Center= -1.8D-01, 1.9D-01, 3.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.031122 4 H s 13 -1.091807 1 C pz
109 -1.032392 6 H s 51 0.880831 2 C dyz
12 -0.866470 1 C py 28 -0.782925 1 C dyz
78 0.757318 3 C dxz 10 -0.741855 1 C s
57 -0.690541 2 C dyz 99 -0.648151 5 H s
Vector 103 Occ=0.000000D+00 E= 3.154367D+00
MO Center= -3.7D-01, 8.7D-02, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.840958 1 C s 109 -2.588186 6 H s
119 -1.749802 7 H s 53 1.439394 2 C dxx
40 1.422751 2 C px 35 1.325586 2 C s
70 -1.066450 3 C py 39 -0.969018 2 C s
14 -0.935615 1 C s 99 0.933992 5 H s
Vector 104 Occ=0.000000D+00 E= 3.163329D+00
MO Center= 6.7D-01, -4.6D-01, 9.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.243270 3 C dyz 10 -1.125332 1 C s
26 0.950718 1 C dxz 89 0.918013 4 H s
13 -0.886068 1 C pz 49 0.823171 2 C dxz
40 -0.787693 2 C px 86 -0.790992 3 C dyz
72 -0.713116 3 C s 78 0.691194 3 C dxz
Vector 105 Occ=0.000000D+00 E= 3.173691D+00
MO Center= 4.0D-01, -2.6D-01, 6.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.238475 3 C s 43 2.190403 2 C s
68 -1.982131 3 C s 82 1.915333 3 C dxx
139 -1.886653 9 H s 54 1.537912 2 C dxy
72 -1.434735 3 C s 39 -1.426556 2 C s
99 -1.178399 5 H s 83 1.150534 3 C dxy
Vector 106 Occ=0.000000D+00 E= 3.205612D+00
MO Center= -7.6D-02, 1.2D-01, -6.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.992207 1 C s 40 3.019760 2 C px
119 -2.365349 7 H s 41 1.869185 2 C py
69 -1.514241 3 C px 70 -1.511797 3 C py
99 -1.473660 5 H s 89 -1.413141 4 H s
85 -1.244031 3 C dyy 11 1.222693 1 C px
Vector 107 Occ=0.000000D+00 E= 3.227264D+00
MO Center= -5.3D-01, 1.6D-01, 4.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.093479 3 C s 14 1.453645 1 C s
99 1.391247 5 H s 43 -1.364076 2 C s
25 -1.216664 1 C dxy 28 1.045654 1 C dyz
70 0.915695 3 C py 89 -0.919801 4 H s
26 -0.806151 1 C dxz 45 0.789386 2 C py
Vector 108 Occ=0.000000D+00 E= 3.241280D+00
MO Center= 2.8D-02, -9.9D-02, -5.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.098466 3 C s 43 -2.256743 2 C s
41 2.101294 2 C py 69 -1.820699 3 C px
10 1.675005 1 C s 83 -1.549004 3 C dxy
72 1.485915 3 C s 40 1.466646 2 C px
25 -1.394027 1 C dxy 39 -1.314208 2 C s
Vector 109 Occ=0.000000D+00 E= 3.389968D+00
MO Center= 4.6D-01, -1.4D-01, 5.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.354831 1 C s 40 4.562513 2 C px
72 4.001261 3 C s 39 -3.013588 2 C s
11 2.463786 1 C px 43 -2.203478 2 C s
45 2.163864 2 C py 68 -1.950483 3 C s
85 -1.785490 3 C dyy 119 -1.680821 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414762D+00
MO Center= -1.6D-01, 1.9D-01, -1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.561518 3 C s 10 3.235654 1 C s
43 -2.706456 2 C s 68 -2.245959 3 C s
40 1.897731 2 C px 11 1.558596 1 C px
6 -1.396939 1 C s 27 -1.291837 1 C dyy
109 1.210467 6 H s 70 -0.927121 3 C py
Vector 111 Occ=0.000000D+00 E= 3.440266D+00
MO Center= -8.5D-02, 2.1D-01, -2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.060258 3 C s 68 -3.673495 3 C s
43 -2.767849 2 C s 89 2.511221 4 H s
44 -2.441977 2 C px 41 -2.319082 2 C py
39 2.101021 2 C s 6 -1.798406 1 C s
109 1.804299 6 H s 14 -1.743230 1 C s
Vector 112 Occ=0.000000D+00 E= 3.481331D+00
MO Center= 2.3D-01, -3.2D-01, 5.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.943263 9 H s 64 -1.954879 3 C s
65 -1.946215 3 C px 145 -1.699731 9 H px
82 -1.592230 3 C dxx 25 1.259368 1 C dxy
10 -1.176125 1 C s 140 0.968593 9 H s
85 -0.944329 3 C dyy 69 -0.892663 3 C px
Vector 113 Occ=0.000000D+00 E= 3.524648D+00
MO Center= -3.2D-01, 2.0D-01, -2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.722395 1 C pz 89 -1.671105 4 H s
55 1.566168 2 C dxz 99 -1.367496 5 H s
129 1.346298 8 H s 26 1.263218 1 C dxz
28 1.256375 1 C dyz 64 -1.164137 3 C s
27 1.121606 1 C dyy 6 0.976467 1 C s
Vector 114 Occ=0.000000D+00 E= 3.543514D+00
MO Center= -2.7D-01, 5.5D-02, -8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.151267 5 H s 129 -2.852854 8 H s
64 2.693676 3 C s 68 -1.994706 3 C s
85 1.948399 3 C dyy 8 1.819345 1 C py
12 1.687564 1 C py 139 -1.686298 9 H s
6 -1.462085 1 C s 82 1.462896 3 C dxx
Vector 115 Occ=0.000000D+00 E= 3.595855D+00
MO Center= -8.9D-01, 3.0D-01, -1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.426581 6 H s 9 3.096607 1 C pz
89 -2.865406 4 H s 28 2.306144 1 C dyz
13 2.160894 1 C pz 43 -1.467113 2 C s
26 -1.429293 1 C dxz 117 1.407244 6 H pz
39 1.383366 2 C s 5 -1.202905 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.606571D+00
MO Center= -3.4D-03, 4.3D-02, 9.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.676513 2 C s 43 -2.367563 2 C s
119 -2.170196 7 H s 53 2.038083 2 C dxx
11 -1.863597 1 C px 14 1.822845 1 C s
99 -1.760525 5 H s 66 -1.747328 3 C py
89 1.732794 4 H s 35 1.715300 2 C s
Vector 117 Occ=0.000000D+00 E= 3.663424D+00
MO Center= -6.5D-02, -1.7D-02, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.351692 2 C s 64 -4.293232 3 C s
43 -4.256015 2 C s 129 4.185053 8 H s
85 -3.505401 3 C dyy 53 3.177037 2 C dxx
139 3.010785 9 H s 82 -2.884459 3 C dxx
14 2.601326 1 C s 35 2.280360 2 C s
Vector 118 Occ=0.000000D+00 E= 3.678171D+00
MO Center= 4.2D-01, -8.6D-02, 4.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.135989 2 C s 43 -1.759174 2 C s
72 1.428114 3 C s 57 -1.392688 2 C dyz
99 1.387188 5 H s 55 1.332441 2 C dxz
64 -1.292992 3 C s 68 -1.240739 3 C s
41 -1.191580 2 C py 51 1.084570 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.746670D+00
MO Center= 7.7D-02, 9.8D-02, 3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.726910 2 C dxy 83 -3.132708 3 C dxy
72 -2.421975 3 C s 37 2.279713 2 C py
119 -2.191246 7 H s 14 2.047694 1 C s
66 2.032617 3 C py 129 1.880366 8 H s
25 1.768324 1 C dxy 53 1.489654 2 C dxx
Vector 120 Occ=0.000000D+00 E= 3.794902D+00
MO Center= -8.1D-01, 1.7D-01, -2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.133663 1 C s 44 1.801970 2 C px
139 1.720775 9 H s 68 1.681831 3 C s
83 -1.565777 3 C dxy 41 1.529471 2 C py
129 1.520541 8 H s 40 -1.294577 2 C px
72 -1.259649 3 C s 6 -1.247773 1 C s
Vector 121 Occ=0.000000D+00 E= 3.819532D+00
MO Center= -4.8D-01, 3.6D-02, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.299453 2 C dyy 119 -2.298981 7 H s
129 -2.233788 8 H s 6 1.803948 1 C s
14 -1.786241 1 C s 43 1.764943 2 C s
29 1.663874 1 C dzz 44 -1.641112 2 C px
83 1.619124 3 C dxy 40 1.539841 2 C px
Vector 122 Occ=0.000000D+00 E= 3.829570D+00
MO Center= 3.3D-01, -2.6D-01, 7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.597089 9 H s 119 -4.398707 7 H s
82 -4.134060 3 C dxx 54 3.427722 2 C dxy
56 3.069710 2 C dyy 65 -2.361966 3 C px
37 1.781776 2 C py 68 1.768805 3 C s
35 1.653067 2 C s 64 -1.618095 3 C s
Vector 123 Occ=0.000000D+00 E= 3.935898D+00
MO Center= 9.4D-01, -1.3D-01, 9.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.919620 2 C s 72 -0.762487 3 C s
55 0.718561 2 C dxz 124 0.700588 7 H pz
144 0.655726 9 H pz 134 0.599916 8 H pz
127 -0.584232 7 H pz 137 -0.526804 8 H pz
49 -0.516467 2 C dxz 86 -0.505970 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.950441D+00
MO Center= -9.6D-01, 2.6D-01, -2.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.858556 3 C s 26 0.777876 1 C dxz
109 -0.746979 6 H s 112 -0.735548 6 H px
43 -0.731815 2 C s 68 0.704252 3 C s
9 -0.663385 1 C pz 92 0.585641 4 H px
29 0.564877 1 C dzz 20 -0.560517 1 C dxz
Vector 125 Occ=0.000000D+00 E= 3.991717D+00
MO Center= 8.4D-01, -5.4D-01, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.035933 2 C s 14 -1.587186 1 C s
10 -1.066633 1 C s 56 0.882985 2 C dyy
53 -0.768710 2 C dxx 143 -0.723469 9 H py
12 0.648423 1 C py 72 -0.629651 3 C s
100 0.629098 5 H s 119 -0.618863 7 H s
Vector 126 Occ=0.000000D+00 E= 3.996882D+00
MO Center= 1.1D+00, -3.9D-01, 5.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.180284 2 C s 14 1.127557 1 C s
84 0.838556 3 C dxz 144 0.775814 9 H pz
78 -0.765420 3 C dxz 147 -0.708832 9 H pz
10 0.486152 1 C s 57 -0.459409 2 C dyz
129 0.444210 8 H s 53 0.440407 2 C dxx
Vector 127 Occ=0.000000D+00 E= 4.012204D+00
MO Center= -2.2D-01, 1.4D-01, -8.0D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.013625 3 C s 43 -2.197499 2 C s
45 1.558566 2 C py 68 -1.470781 3 C s
10 1.446486 1 C s 40 1.290203 2 C px
54 -1.278394 2 C dxy 39 1.047070 2 C s
56 -1.022725 2 C dyy 73 -0.961404 3 C px
Vector 128 Occ=0.000000D+00 E= 4.020541D+00
MO Center= 7.9D-02, 9.2D-02, 6.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.504481 3 C s 43 -2.254965 2 C s
54 -1.349166 2 C dxy 45 1.274352 2 C py
10 1.179526 1 C s 40 0.959708 2 C px
82 0.817051 3 C dxx 56 -0.802306 2 C dyy
68 -0.782165 3 C s 8 -0.768293 1 C py
Vector 129 Occ=0.000000D+00 E= 4.048784D+00
MO Center= -6.2D-01, 2.3D-01, -4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.577617 1 C s 72 -3.308561 3 C s
39 -2.953595 2 C s 68 1.609743 3 C s
129 -1.432333 8 H s 36 -1.341566 2 C px
119 1.286507 7 H s 7 -1.267683 1 C px
99 -1.232047 5 H s 27 1.186117 1 C dyy
Vector 130 Occ=0.000000D+00 E= 4.117634D+00
MO Center= -1.3D+00, 1.0D-01, 4.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.985071 1 C pz 104 0.845059 5 H pz
107 -0.810885 5 H pz 28 -0.789035 1 C dyz
14 0.664082 1 C s 26 -0.567955 1 C dxz
20 0.564391 1 C dxz 119 0.564925 7 H s
9 -0.534383 1 C pz 22 0.507452 1 C dyz
Vector 131 Occ=0.000000D+00 E= 4.131369D+00
MO Center= -1.3D+00, 7.0D-01, -3.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.310799 2 C s 12 1.237914 1 C py
10 -0.946807 1 C s 116 -0.878060 6 H py
113 0.864794 6 H py 72 -0.831633 3 C s
41 -0.807932 2 C py 54 -0.695313 2 C dxy
8 -0.623856 1 C py 27 0.609603 1 C dyy
Vector 132 Occ=0.000000D+00 E= 4.147954D+00
MO Center= -1.2D-01, -1.6D-01, 4.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.832707 2 C s 119 3.353778 7 H s
43 -3.089395 2 C s 10 -3.009148 1 C s
56 -2.885738 2 C dyy 14 2.646887 1 C s
35 -2.471329 2 C s 82 1.881581 3 C dxx
54 -1.861750 2 C dxy 64 1.706006 3 C s
Vector 133 Occ=0.000000D+00 E= 4.200769D+00
MO Center= 4.3D-01, -5.0D-01, 9.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.649841 3 C s 39 -3.309199 2 C s
72 -2.983357 3 C s 43 2.676149 2 C s
64 -1.805135 3 C s 70 1.805830 3 C py
10 -1.770014 1 C s 40 -1.603949 2 C px
35 1.449194 2 C s 41 1.424917 2 C py
Vector 134 Occ=0.000000D+00 E= 4.260234D+00
MO Center= -3.0D-01, 6.7D-01, -9.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.791881 3 C s 39 -3.256977 2 C s
41 2.241067 2 C py 53 1.977963 2 C dxx
72 -1.919801 3 C s 85 -1.715197 3 C dyy
14 1.613697 1 C s 129 1.350084 8 H s
43 1.261045 2 C s 40 -1.161249 2 C px
Vector 135 Occ=0.000000D+00 E= 4.442532D+00
MO Center= 1.0D-02, 4.1D-02, -8.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.481065 1 C s 39 3.212306 2 C s
139 2.763699 9 H s 43 -2.469193 2 C s
68 -2.306272 3 C s 119 -2.146508 7 H s
82 -2.093888 3 C dxx 129 1.791186 8 H s
54 1.357864 2 C dxy 64 -1.297478 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642958D+00
MO Center= 7.3D-01, -3.4D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.286342 1 C s 43 -3.694695 2 C s
129 -2.444364 8 H s 85 2.015303 3 C dyy
53 -2.004428 2 C dxx 68 1.944038 3 C s
44 1.905983 2 C px 35 -1.891344 2 C s
139 -1.842467 9 H s 6 1.721934 1 C s
Vector 137 Occ=0.000000D+00 E= 4.912611D+00
MO Center= 5.6D-02, 3.5D-01, -3.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.233833 1 C s 53 -2.181126 2 C dxx
10 -1.911600 1 C s 139 -1.885729 9 H s
24 1.733039 1 C dxx 7 1.671311 1 C px
36 1.528211 2 C px 64 1.409551 3 C s
82 1.409445 3 C dxx 29 1.392003 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.058440D+00
MO Center= -2.5D-01, -2.5D-01, 9.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.403970 1 C s 44 1.341439 2 C px
73 -1.073187 3 C px 43 -1.015615 2 C s
66 0.932221 3 C py 130 -0.911987 8 H s
22 -0.772117 1 C dyz 140 0.757184 9 H s
8 -0.751399 1 C py 9 -0.702757 1 C pz
Vector 139 Occ=0.000000D+00 E= 5.067173D+00
MO Center= -8.4D-01, 2.3D-01, -2.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.270754 1 C pz 44 1.238422 2 C px
14 1.044124 1 C s 72 -0.993330 3 C s
109 0.903077 6 H s 20 -0.819139 1 C dxz
74 -0.787945 3 C py 114 0.779078 6 H pz
22 0.729787 1 C dyz 89 -0.687807 4 H s
Vector 140 Occ=0.000000D+00 E= 5.180464D+00
MO Center= 1.1D-01, -1.2D-01, 3.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.171722 2 C s 54 -3.077475 2 C dxy
37 -2.543244 2 C py 72 -2.472298 3 C s
119 2.463501 7 H s 66 -2.353439 3 C py
139 -1.780693 9 H s 83 1.702318 3 C dxy
39 -1.516275 2 C s 129 -1.411800 8 H s
Vector 141 Occ=0.000000D+00 E= 5.212729D+00
MO Center= -2.3D-02, -2.2D-02, 1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.502961 2 C dyy 82 -1.877701 3 C dxx
119 -1.871522 7 H s 35 1.743750 2 C s
54 1.525817 2 C dxy 64 -1.437672 3 C s
45 1.275298 2 C py 65 1.163780 3 C px
8 1.134293 1 C py 73 -1.125870 3 C px
Vector 142 Occ=0.000000D+00 E= 8.654150D+00
MO Center= 7.0D-01, -2.1D-01, 8.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.368078 3 C s 43 5.234421 2 C s
39 -4.736944 2 C s 35 -4.444137 2 C s
68 -3.488911 3 C s 14 -2.776991 1 C s
76 2.294722 3 C dxx 79 2.265753 3 C dyy
81 2.270882 3 C dzz 47 2.221763 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.812052D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.120721 1 C s 6 6.674668 1 C s
21 -3.165076 1 C dyy 23 -3.176511 1 C dzz
18 -3.132186 1 C dxx 27 -2.493916 1 C dyy
24 -2.391357 1 C dxx 29 -2.398825 1 C dzz
43 -2.213201 2 C s 2 -1.796687 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949061D+00
MO Center= 6.3D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.754776 2 C s 68 -5.904902 3 C s
35 4.405953 2 C s 64 -4.267761 3 C s
43 -3.722093 2 C s 72 3.731657 3 C s
50 -2.316122 2 C dyy 52 -2.305097 2 C dzz
47 -2.271022 2 C dxx 79 2.194837 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.464782D+01
MO Center= 6.9D-01, -2.6D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.047200 2 C s 64 -5.082946 3 C s
39 -4.980115 2 C s 68 -4.785689 3 C s
35 -3.414133 2 C s 14 -3.326206 1 C s
60 3.341924 3 C s 31 2.812447 2 C s
72 -2.017842 3 C s 79 2.010170 3 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532053D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.639109 1 C s 6 5.688557 1 C s
2 -4.381461 1 C s 39 -3.593117 2 C s
27 -2.760052 1 C dyy 23 -2.689219 1 C dzz
21 -2.672228 1 C dyy 18 -2.629153 1 C dxx
24 -2.609175 1 C dxx 29 -2.573213 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.562070D+01
MO Center= 5.9D-01, -1.2D-01, 6.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.810679 2 C s 68 -6.687395 3 C s
43 -5.447258 2 C s 72 4.845340 3 C s
35 4.169332 2 C s 64 -3.647637 3 C s
31 -3.350886 2 C s 60 3.011807 3 C s
53 -2.494199 2 C dxx 58 -2.264115 2 C dzz
center of mass
--------------
x = 0.05175213 y = -0.00218735 z = 0.00395334
moments of inertia (a.u.)
------------------
69.401135050738 59.535367315297 -19.201670772337
59.535367315297 165.277854932398 9.823080446240
-19.201670772337 9.823080446240 218.190035163811
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.134922 -0.067461 -0.067461 -0.000000
1 0 1 0 0.086810 0.043405 0.043405 -0.000000
1 0 0 1 -0.018940 -0.009470 -0.009470 0.000000
2 2 0 0 -14.580239 -58.026248 -58.026248 101.472256
2 1 1 0 0.024501 17.754984 17.754984 -35.485466
2 1 0 1 0.188670 -5.901128 -5.901128 11.990926
2 0 2 0 -14.287406 -28.799031 -28.799031 43.310655
2 0 1 1 -0.141576 3.011584 3.011584 -6.164744
2 0 0 2 -16.341979 -11.783619 -11.783619 7.225259
Task times cpu: 17.3s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17374633 0.38272567 -0.14501267
2 C 6.0000 0.31665867 0.35276467 0.00418933
3 C 6.0000 1.05050467 -0.74337833 0.15579033
4 H 1.0000 -1.63532333 1.01082567 0.62030433
5 H 1.0000 -1.59632133 -0.61817733 -0.02470367
6 H 1.0000 -1.47040133 0.76054767 -1.12313967
7 H 1.0000 0.81613567 1.31694267 -0.00662767
8 H 1.0000 0.60072167 -1.72876233 0.17509133
9 H 1.0000 2.12468667 -0.69404833 0.26927333
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8719860428
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81269
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32885
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 123.41782
24 Torsion 3 2 1 5 4.99784
25 Torsion 3 2 1 6 -115.51675
26 Torsion 4 1 2 7 -56.02415
27 Torsion 5 1 2 7 -174.44413
28 Torsion 6 1 2 7 65.04128
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17374633 0.38272567 -0.14501267
C 0.31665867 0.35276467 0.00418933
C 1.05050467 -0.74337833 0.15579033
H -1.63532333 1.01082567 0.62030433
H -1.59632133 -0.61817733 -0.02470367
H -1.47040133 0.76054767 -1.12313967
H 0.81613567 1.31694267 -0.00662767
H 0.60072167 -1.72876233 0.17509133
H 2.12468667 -0.69404833 0.26927333
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 407.4
Time prior to 1st pass: 407.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9513835098 -1.89D+02 4.05D-04 8.15D-03 411.6
d= 0,ls=0.0,diis 2 -117.9528840513 -1.50D-03 5.35D-05 5.33D-05 415.7
d= 0,ls=0.0,diis 3 -117.9528993755 -1.53D-05 1.07D-05 1.32D-06 419.9
d= 0,ls=0.0,diis 4 -117.9528991895 1.86D-07 5.50D-06 2.98D-06 424.0
Total DFT energy = -117.952899189485
One electron energy = -297.157505471160
Coulomb energy = 126.841189006279
Exchange-Corr. energy = -18.508568767415
Nuclear repulsion energy = 70.871986042811
Numeric. integr. density = 23.999997977564
Total iterative time = 16.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017924D+01
MO Center= 3.2D-01, 3.5D-01, 4.3D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564828 2 C s 31 0.452868 2 C s
39 0.068616 2 C s 43 -0.057886 2 C s
72 0.035696 3 C s 35 0.029942 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016954D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452963 1 C s
10 0.059158 1 C s 6 0.035851 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016336D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564844 3 C s 60 0.452958 3 C s
68 0.057809 3 C s 64 0.036726 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911618D-01
MO Center= 8.2D-02, 6.0D-02, 3.8D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343734 2 C s 64 0.256731 3 C s
6 0.252253 1 C s 39 0.140107 2 C s
31 -0.128642 2 C s 68 0.098185 3 C s
60 -0.096816 3 C s 2 -0.093340 1 C s
30 -0.086634 2 C s 10 0.079412 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897477D-01
MO Center= -2.6D-01, 1.0D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342671 1 C s 64 -0.306702 3 C s
10 0.148616 1 C s 2 -0.126275 1 C s
68 -0.118707 3 C s 36 -0.112018 2 C px
60 0.110386 3 C s 1 -0.084249 1 C s
89 0.083163 4 H s 109 0.082460 6 H s
Vector 6 Occ=2.000000D+00 E=-5.580226D-01
MO Center= 3.8D-01, -7.9D-02, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301118 2 C s 64 -0.232517 3 C s
119 0.140498 7 H s 39 0.132907 2 C s
6 -0.128850 1 C s 129 -0.116773 8 H s
66 0.115092 3 C py 118 0.114490 7 H s
68 -0.110617 3 C s 31 -0.101806 2 C s
Vector 7 Occ=2.000000D+00 E=-4.712348D-01
MO Center= 4.7D-01, -7.3D-02, 5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205996 3 C px 139 0.172766 9 H s
37 0.159074 2 C py 61 0.152168 3 C px
138 0.125925 9 H s 8 0.122235 1 C py
119 0.122704 7 H s 33 0.117646 2 C py
69 0.098561 3 C px 7 -0.093130 1 C px
Vector 8 Occ=2.000000D+00 E=-4.262859D-01
MO Center= 4.0D-02, -3.8D-01, 3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.227735 3 C py 129 -0.181473 8 H s
36 0.174884 2 C px 62 0.167451 3 C py
7 -0.161388 1 C px 99 0.128685 5 H s
37 -0.126085 2 C py 128 -0.124970 8 H s
32 0.122671 2 C px 70 0.118707 3 C py
Vector 9 Occ=2.000000D+00 E=-4.199623D-01
MO Center= -1.2D+00, 5.5D-01, -2.1D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276545 1 C pz 109 -0.206146 6 H s
5 0.197555 1 C pz 89 0.184718 4 H s
13 0.164841 1 C pz 108 -0.145757 6 H s
88 0.129651 4 H s 38 0.102764 2 C pz
110 -0.091453 6 H s 90 0.083740 4 H s
Vector 10 Occ=2.000000D+00 E=-3.748698D-01
MO Center= -5.8D-01, 1.0D-01, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.229163 1 C py 99 -0.182583 5 H s
4 0.164943 1 C py 65 -0.154860 3 C px
12 0.152038 1 C py 89 0.140867 4 H s
98 -0.124910 5 H s 37 -0.123229 2 C py
139 -0.120591 9 H s 61 -0.112782 3 C px
Vector 11 Occ=2.000000D+00 E=-3.497945D-01
MO Center= 3.2D-01, -4.4D-02, 4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.177734 7 H s 7 0.175915 1 C px
36 -0.169659 2 C px 129 -0.144269 8 H s
139 0.134449 9 H s 118 -0.131817 7 H s
37 -0.129931 2 C py 3 0.121684 1 C px
65 0.118348 3 C px 32 -0.116434 2 C px
Vector 12 Occ=2.000000D+00 E=-2.636302D-01
MO Center= 5.4D-01, -1.7D-01, 5.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274259 3 C pz 38 0.253536 2 C pz
71 0.235383 3 C pz 42 0.210594 2 C pz
63 0.183153 3 C pz 34 0.167924 2 C pz
109 0.096431 6 H s 89 -0.089034 4 H s
110 0.081935 6 H s 9 -0.076960 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.599538D-03
MO Center= -6.1D-01, 4.9D-01, -4.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.148341 1 C s 43 -3.714996 2 C s
72 2.465663 3 C s 44 1.831594 2 C px
121 -1.642254 7 H s 45 1.289159 2 C py
91 -1.044297 4 H s 131 -1.037872 8 H s
101 -1.003089 5 H s 111 -0.993087 6 H s
Vector 14 Occ=0.000000D+00 E= 4.578930D-04
MO Center= 5.7D-01, -3.2D-01, 2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.831756 2 C pz 75 -0.813305 3 C pz
111 0.563774 6 H s 42 0.425739 2 C pz
71 -0.356434 3 C pz 91 -0.347017 4 H s
14 -0.293374 1 C s 38 0.275341 2 C pz
67 -0.224920 3 C pz 44 -0.212039 2 C px
Vector 15 Occ=0.000000D+00 E= 1.551618D-02
MO Center= 5.1D-01, 3.2D-01, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.059220 1 C s 121 2.239385 7 H s
141 1.808772 9 H s 43 -1.786114 2 C s
72 -1.703793 3 C s 101 -1.631051 5 H s
45 -0.872926 2 C py 111 -0.663747 6 H s
73 -0.629900 3 C px 91 -0.621160 4 H s
Vector 16 Occ=0.000000D+00 E= 1.750066D-02
MO Center= 4.8D-01, -1.0D+00, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.965538 3 C s 43 -4.313030 2 C s
131 -2.547801 8 H s 141 -1.153051 9 H s
91 1.087416 4 H s 121 1.043333 7 H s
111 0.918717 6 H s 73 -0.522415 3 C px
15 0.484554 1 C px 45 0.459031 2 C py
Vector 17 Occ=0.000000D+00 E= 3.479854D-02
MO Center= -1.3D+00, 1.4D+00, -4.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -3.630748 6 H s 91 3.309342 4 H s
17 -1.655905 1 C pz 43 1.543516 2 C s
72 -1.441791 3 C s 46 0.559322 2 C pz
45 -0.495699 2 C py 101 0.428793 5 H s
73 0.342082 3 C px 14 -0.311301 1 C s
Vector 18 Occ=0.000000D+00 E= 4.486541D-02
MO Center= 7.3D-01, -8.4D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.702922 9 H s 121 5.335108 7 H s
131 4.365994 8 H s 73 3.838151 3 C px
45 -3.117684 2 C py 44 -2.889878 2 C px
74 2.261648 3 C py 43 -2.063158 2 C s
91 -1.571322 4 H s 111 -1.410724 6 H s
Vector 19 Occ=0.000000D+00 E= 5.606688D-02
MO Center= -9.5D-01, -1.1D+00, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.597992 5 H s 131 -4.082539 8 H s
72 -3.788069 3 C s 43 3.396545 2 C s
91 -2.358089 4 H s 141 2.188622 9 H s
16 2.052021 1 C py 111 -1.850680 6 H s
74 -1.794149 3 C py 45 -1.669212 2 C py
Vector 20 Occ=0.000000D+00 E= 7.821621D-02
MO Center= -4.7D-01, 1.7D-01, 7.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.062703 2 C s 72 -11.060606 3 C s
14 -7.815403 1 C s 45 -4.869305 2 C py
121 4.398751 7 H s 15 -3.323247 1 C px
16 2.978809 1 C py 73 2.665961 3 C px
44 -2.588847 2 C px 101 2.018297 5 H s
Vector 21 Occ=0.000000D+00 E= 8.763276D-02
MO Center= 6.3D-01, -4.1D-01, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.573687 2 C s 72 -2.013069 3 C s
91 -1.664593 4 H s 111 1.436826 6 H s
75 1.154616 3 C pz 14 -1.141888 1 C s
45 -0.893677 2 C py 121 0.616721 7 H s
71 -0.490643 3 C pz 16 0.428518 1 C py
Vector 22 Occ=0.000000D+00 E= 9.334609D-02
MO Center= -7.5D-01, -2.1D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.788062 1 C pz 43 3.575042 2 C s
72 -3.254152 3 C s 91 -2.478943 4 H s
46 -2.347428 2 C pz 111 1.885900 6 H s
45 -1.663477 2 C py 16 1.230670 1 C py
90 -1.236698 4 H s 110 1.158372 6 H s
Vector 23 Occ=0.000000D+00 E= 9.853225D-02
MO Center= -3.6D-01, 1.0D+00, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.177515 2 C s 14 -17.698343 1 C s
72 -12.136318 3 C s 45 -6.035165 2 C py
73 5.950623 3 C px 44 -5.573652 2 C px
121 5.379454 7 H s 15 -5.250028 1 C px
141 -4.786156 9 H s 131 3.726203 8 H s
Vector 24 Occ=0.000000D+00 E= 1.118018D-01
MO Center= 6.0D-01, -1.3D-01, 4.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.014545 2 C s 14 -11.495348 1 C s
44 -5.720262 2 C px 72 -4.685594 3 C s
73 4.529579 3 C px 74 -2.609788 3 C py
101 2.303127 5 H s 121 2.294825 7 H s
141 -1.988805 9 H s 131 -1.918618 8 H s
Vector 25 Occ=0.000000D+00 E= 1.219885D-01
MO Center= -8.7D-01, 5.0D-01, -7.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.648283 1 C s 72 4.451290 3 C s
43 -4.149858 2 C s 101 -3.644493 5 H s
44 3.585419 2 C px 45 2.721104 2 C py
91 -2.696417 4 H s 111 -2.381494 6 H s
141 -2.238304 9 H s 121 -2.195797 7 H s
Vector 26 Occ=0.000000D+00 E= 1.375344D-01
MO Center= 2.7D-01, 1.8D-02, 3.0D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.866104 1 C s 72 -15.457046 3 C s
44 12.383986 2 C px 15 6.993102 1 C px
74 -6.361188 3 C py 121 -4.795346 7 H s
111 2.647757 6 H s 16 -2.620181 1 C py
131 -2.464012 8 H s 91 2.440036 4 H s
Vector 27 Occ=0.000000D+00 E= 1.381868D-01
MO Center= 2.5D-01, -1.0D-01, 7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.990260 1 C s 43 -6.750195 2 C s
72 -5.691129 3 C s 44 4.969930 2 C px
131 -4.384340 8 H s 74 -4.271018 3 C py
121 3.759240 7 H s 101 -3.646120 5 H s
141 2.344438 9 H s 15 2.183805 1 C px
Vector 28 Occ=0.000000D+00 E= 1.451165D-01
MO Center= 8.0D-02, -3.3D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.397394 3 C s 91 4.362038 4 H s
111 -3.537194 6 H s 131 -3.517170 8 H s
43 -3.077050 2 C s 17 -2.582580 1 C pz
101 2.139226 5 H s 68 -1.793486 3 C s
141 -1.748526 9 H s 75 1.724040 3 C pz
Vector 29 Occ=0.000000D+00 E= 1.459205D-01
MO Center= 6.2D-01, -1.2D+00, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.631391 3 C s 131 -6.084410 8 H s
43 -5.927721 2 C s 44 3.644713 2 C px
101 3.579787 5 H s 111 3.000222 6 H s
74 -2.909574 3 C py 68 -2.696709 3 C s
14 2.338048 1 C s 15 2.214470 1 C px
Vector 30 Occ=0.000000D+00 E= 1.596729D-01
MO Center= 7.4D-01, 3.1D-01, 3.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.064081 3 C s 45 11.006982 2 C py
73 -9.813971 3 C px 121 -9.600261 7 H s
14 -9.059772 1 C s 141 9.081836 9 H s
131 -5.933589 8 H s 43 4.016485 2 C s
15 -3.344611 1 C px 16 -2.960372 1 C py
Vector 31 Occ=0.000000D+00 E= 1.670982D-01
MO Center= -4.6D-01, 3.5D-02, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.415013 3 C s 43 -39.316818 2 C s
45 17.087553 2 C py 44 -16.170087 2 C px
74 14.592809 3 C py 14 -12.045770 1 C s
101 -10.803077 5 H s 16 -8.127644 1 C py
131 7.565466 8 H s 15 -4.701794 1 C px
Vector 32 Occ=0.000000D+00 E= 1.876827D-01
MO Center= -1.1D+00, 8.1D-01, 1.2D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.196519 3 C s 43 -5.224799 2 C s
91 -2.981345 4 H s 90 2.533013 4 H s
73 -2.346580 3 C px 14 -2.166096 1 C s
111 2.107271 6 H s 131 -1.872087 8 H s
110 -1.755415 6 H s 13 -1.662229 1 C pz
Vector 33 Occ=0.000000D+00 E= 1.975721D-01
MO Center= 2.5D-02, -8.7D-02, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.122438 3 C s 43 -17.587156 2 C s
14 -7.094932 1 C s 73 -6.641169 3 C px
44 -5.764568 2 C px 45 5.314132 2 C py
141 4.108891 9 H s 74 3.102114 3 C py
131 -2.821472 8 H s 15 -2.303162 1 C px
Vector 34 Occ=0.000000D+00 E= 2.081529D-01
MO Center= 1.6D-01, -2.6D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.641577 1 C s 43 -26.207164 2 C s
44 16.661649 2 C px 15 10.202985 1 C px
74 -5.561317 3 C py 72 -4.287948 3 C s
131 -4.085847 8 H s 68 3.868619 3 C s
130 -3.543255 8 H s 45 -2.181063 2 C py
Vector 35 Occ=0.000000D+00 E= 2.237720D-01
MO Center= 3.6D-01, 1.2D-02, -5.6D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.473130 2 C s 72 -57.884458 3 C s
45 -20.558121 2 C py 14 -19.888666 1 C s
74 -10.829692 3 C py 73 6.590284 3 C px
121 6.589233 7 H s 16 5.839182 1 C py
39 -4.455755 2 C s 15 -4.382503 1 C px
Vector 36 Occ=0.000000D+00 E= 2.612875D-01
MO Center= -4.1D-02, 2.6D-01, -3.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.599757 1 C s 44 15.267079 2 C px
72 -11.367192 3 C s 74 -6.943598 3 C py
121 -6.758430 7 H s 15 6.411589 1 C px
73 -6.288788 3 C px 131 -5.757769 8 H s
141 5.785184 9 H s 43 -4.954788 2 C s
Vector 37 Occ=0.000000D+00 E= 2.910121D-01
MO Center= -1.3D+00, 2.4D-01, -1.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.908060 1 C s 72 -21.741320 3 C s
45 -8.477870 2 C py 10 7.794350 1 C s
73 6.992890 3 C px 110 -5.239173 6 H s
39 -5.200121 2 C s 90 -5.189558 4 H s
100 -4.635770 5 H s 44 4.221681 2 C px
Vector 38 Occ=0.000000D+00 E= 3.501146D-01
MO Center= 3.4D-01, -1.8D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.958442 2 C s 14 19.265069 1 C s
72 16.088727 3 C s 45 13.478111 2 C py
73 -13.285823 3 C px 44 12.352614 2 C px
121 -8.802078 7 H s 141 7.281644 9 H s
131 -6.978161 8 H s 10 5.628712 1 C s
Vector 39 Occ=0.000000D+00 E= 3.766428D-01
MO Center= 2.7D-01, -2.8D-01, 6.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.069406 3 C s 68 8.695514 3 C s
39 -7.444403 2 C s 14 5.765000 1 C s
44 5.281935 2 C px 74 -4.463759 3 C py
43 4.428290 2 C s 41 3.890836 2 C py
70 3.878224 3 C py 45 -2.916562 2 C py
Vector 40 Occ=0.000000D+00 E= 4.055751D-01
MO Center= 2.6D-01, -1.4D-01, 1.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.198197 2 C s 68 -6.479231 3 C s
14 -6.307627 1 C s 72 -5.147605 3 C s
45 -3.911825 2 C py 44 -2.855509 2 C px
15 -2.499347 1 C px 121 2.247821 7 H s
64 2.164662 3 C s 10 1.932830 1 C s
Vector 41 Occ=0.000000D+00 E= 4.366550D-01
MO Center= -6.3D-01, 1.5D-01, 8.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.171784 2 C s 14 -9.368201 1 C s
39 -4.520652 2 C s 72 -4.263332 3 C s
10 -3.948408 1 C s 74 -2.894010 3 C py
141 2.856319 9 H s 110 2.761017 6 H s
73 -2.598365 3 C px 131 -2.537721 8 H s
Vector 42 Occ=0.000000D+00 E= 4.394314D-01
MO Center= -7.0D-01, 1.3D-01, -2.5D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.936845 2 C s 14 -9.102538 1 C s
72 -7.367610 3 C s 10 -4.408866 1 C s
74 -3.047959 3 C py 90 3.041998 4 H s
141 2.292941 9 H s 17 -2.278324 1 C pz
131 -2.276447 8 H s 68 2.153439 3 C s
Vector 43 Occ=0.000000D+00 E= 4.594385D-01
MO Center= 7.5D-01, 2.2D-01, 4.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.825159 1 C s 39 -6.537717 2 C s
121 -3.415668 7 H s 120 -3.365437 7 H s
43 3.110442 2 C s 44 2.923104 2 C px
10 2.690433 1 C s 45 2.512220 2 C py
72 2.504570 3 C s 140 -2.050636 9 H s
Vector 44 Occ=0.000000D+00 E= 4.740332D-01
MO Center= -8.6D-01, 2.4D-01, -7.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.668822 3 C s 43 11.344736 2 C s
45 -7.262710 2 C py 16 5.153343 1 C py
101 4.890265 5 H s 68 -4.662963 3 C s
74 -4.635942 3 C py 44 4.257248 2 C px
131 -4.002854 8 H s 10 -3.945367 1 C s
Vector 45 Occ=0.000000D+00 E= 5.051120D-01
MO Center= -5.7D-01, 3.2D-01, -3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.697811 3 C s 43 4.434023 2 C s
13 -1.867856 1 C pz 45 -1.679409 2 C py
90 1.223248 4 H s 14 -1.084061 1 C s
91 -1.084454 4 H s 110 -1.066254 6 H s
10 -1.017225 1 C s 42 0.916091 2 C pz
Vector 46 Occ=0.000000D+00 E= 5.098487D-01
MO Center= 2.4D-01, -1.3D-01, -3.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.580100 1 C s 43 -13.188215 2 C s
72 10.768459 3 C s 39 -5.357323 2 C s
14 5.261835 1 C s 6 -4.280015 1 C s
130 -2.842373 8 H s 27 -2.352430 1 C dyy
120 2.358767 7 H s 29 -2.216615 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.282061D-01
MO Center= 5.5D-01, -1.3D-01, 4.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.696171 3 C s 43 -2.245808 2 C s
45 1.306176 2 C py 13 -1.023191 1 C pz
17 0.803836 1 C pz 111 0.765344 6 H s
46 -0.733291 2 C pz 90 0.662442 4 H s
91 -0.612009 4 H s 84 0.588129 3 C dxz
Vector 48 Occ=0.000000D+00 E= 5.393018D-01
MO Center= 2.9D-01, -6.0D-01, 5.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.163419 3 C s 68 -11.530700 3 C s
39 9.086747 2 C s 43 -8.008420 2 C s
10 -4.644801 1 C s 64 3.638276 3 C s
44 -3.540801 2 C px 14 -3.476250 1 C s
35 -3.036641 2 C s 121 2.632722 7 H s
Vector 49 Occ=0.000000D+00 E= 5.529679D-01
MO Center= 5.6D-01, 3.1D-02, 3.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.921968 2 C s 72 -13.110674 3 C s
10 7.312898 1 C s 68 -5.845285 3 C s
39 -3.834802 2 C s 140 3.632635 9 H s
45 -3.607668 2 C py 14 -3.547347 1 C s
74 -2.769130 3 C py 6 -2.422408 1 C s
Vector 50 Occ=0.000000D+00 E= 5.602209D-01
MO Center= -3.3D-02, -1.5D-01, -1.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.356455 1 C pz 111 -2.246190 6 H s
110 2.189525 6 H s 39 -1.710445 2 C s
43 1.614672 2 C s 91 1.591527 4 H s
14 -1.482173 1 C s 90 -1.305662 4 H s
10 -1.285737 1 C s 71 1.256744 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.623850D-01
MO Center= -6.1D-01, 6.0D-01, 7.2D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.500053 1 C s 44 7.834714 2 C px
72 -7.572033 3 C s 10 5.352950 1 C s
68 4.500176 3 C s 39 4.233512 2 C s
43 -4.117608 2 C s 15 3.939193 1 C px
74 -3.235066 3 C py 90 -2.763445 4 H s
Vector 52 Occ=0.000000D+00 E= 5.856647D-01
MO Center= -6.2D-01, -5.7D-01, 4.4D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.277055 2 C s 72 -15.490069 3 C s
10 -10.138982 1 C s 45 -5.645804 2 C py
14 -5.501867 1 C s 68 5.094137 3 C s
100 4.456673 5 H s 39 -3.965344 2 C s
6 2.814577 1 C s 131 2.584910 8 H s
Vector 53 Occ=0.000000D+00 E= 5.993720D-01
MO Center= -3.3D-02, 1.6D-01, -9.1D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.153290 4 H s 13 2.115613 1 C pz
111 -2.113155 6 H s 43 1.864968 2 C s
71 -1.380994 3 C pz 42 1.333891 2 C pz
72 -1.227017 3 C s 46 -1.202185 2 C pz
17 -1.191980 1 C pz 90 -1.182692 4 H s
Vector 54 Occ=0.000000D+00 E= 6.067147D-01
MO Center= -2.2D-01, 1.6D-01, 2.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.464743 2 C s 72 -18.854707 3 C s
39 -15.597065 2 C s 10 10.964208 1 C s
45 -5.889945 2 C py 14 -4.117011 1 C s
35 3.854424 2 C s 68 3.850734 3 C s
15 -3.492296 1 C px 11 3.462748 1 C px
Vector 55 Occ=0.000000D+00 E= 6.403489D-01
MO Center= 4.9D-01, 4.5D-02, -6.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.875750 1 C pz 110 1.442125 6 H s
10 -1.247480 1 C s 42 -1.157427 2 C pz
43 -1.091167 2 C s 90 -0.820955 4 H s
72 0.782104 3 C s 39 0.768787 2 C s
46 0.602813 2 C pz 89 -0.471759 4 H s
Vector 56 Occ=0.000000D+00 E= 6.752747D-01
MO Center= 5.0D-01, -9.7D-02, 4.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.375331 1 C s 43 -2.048489 2 C s
44 1.597270 2 C px 42 1.236080 2 C pz
13 -1.220551 1 C pz 73 -1.155932 3 C px
39 1.107026 2 C s 130 -0.886560 8 H s
41 0.822491 2 C py 120 -0.792288 7 H s
Vector 57 Occ=0.000000D+00 E= 6.881549D-01
MO Center= 8.3D-01, -2.4D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.914923 1 C s 43 -15.978167 2 C s
44 11.048422 2 C px 73 -9.106409 3 C px
45 8.787246 2 C py 72 8.291290 3 C s
120 -6.427680 7 H s 121 -5.906624 7 H s
130 -5.774718 8 H s 131 -4.534710 8 H s
Vector 58 Occ=0.000000D+00 E= 7.050489D-01
MO Center= -9.0D-01, 2.3D-01, -9.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.546810 1 C s 10 -9.952141 1 C s
43 -8.659564 2 C s 72 -8.012221 3 C s
44 5.226974 2 C px 15 4.626200 1 C px
40 -4.459076 2 C px 11 -4.021179 1 C px
39 3.967953 2 C s 45 -3.653918 2 C py
Vector 59 Occ=0.000000D+00 E= 7.248221D-01
MO Center= 7.3D-01, -2.0D-01, 9.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.768835 3 C s 43 22.722596 2 C s
39 -15.738094 2 C s 68 15.584427 3 C s
45 -7.565731 2 C py 74 -6.883777 3 C py
41 6.739676 2 C py 70 6.618697 3 C py
44 5.874474 2 C px 40 -5.278039 2 C px
Vector 60 Occ=0.000000D+00 E= 7.817633D-01
MO Center= -1.6D-01, 3.7D-01, 7.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.163152 1 C s 72 -4.559448 3 C s
41 4.005642 2 C py 43 -3.255687 2 C s
68 3.088125 3 C s 45 -2.996354 2 C py
119 -2.368952 7 H s 12 -2.059115 1 C py
121 1.921170 7 H s 44 1.693457 2 C px
Vector 61 Occ=0.000000D+00 E= 8.007947D-01
MO Center= 2.5D-01, -2.5D-01, 7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.664976 2 C s 10 -5.011927 1 C s
69 4.219264 3 C px 43 -3.901619 2 C s
40 -3.847738 2 C px 72 3.719434 3 C s
68 -3.645289 3 C s 41 -3.372309 2 C py
73 -2.846829 3 C px 45 2.203997 2 C py
Vector 62 Occ=0.000000D+00 E= 8.591119D-01
MO Center= -1.4D+00, 3.5D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.886538 3 C px 40 0.878529 2 C px
10 0.727328 1 C s 116 -0.716536 6 H py
107 0.677100 5 H pz 41 0.627615 2 C py
96 0.607238 4 H py 68 0.485151 3 C s
14 0.459139 1 C s 139 0.393496 9 H s
Vector 63 Occ=0.000000D+00 E= 9.141211D-01
MO Center= 1.0D+00, -9.5D-01, 1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.172296 1 C s 69 3.663883 3 C px
40 -3.579327 2 C px 43 -3.425976 2 C s
44 2.908273 2 C px 70 2.220555 3 C py
72 -1.880224 3 C s 139 -1.779175 9 H s
39 1.759565 2 C s 11 -1.513520 1 C px
Vector 64 Occ=0.000000D+00 E= 9.324794D-01
MO Center= 1.3D-01, 8.9D-02, -3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.002341 1 C s 72 1.637243 3 C s
39 -1.613835 2 C s 42 1.261480 2 C pz
71 -1.164536 3 C pz 43 -1.031595 2 C s
40 0.907412 2 C px 86 -0.895920 3 C dyz
45 0.825009 2 C py 147 0.819754 9 H pz
Vector 65 Occ=0.000000D+00 E= 9.418377D-01
MO Center= 2.6D-01, -1.4D-02, 2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.303247 1 C s 72 6.098768 3 C s
40 5.663238 2 C px 39 -5.019036 2 C s
11 3.113824 1 C px 45 3.018829 2 C py
14 -2.199953 1 C s 120 -1.710160 7 H s
69 -1.449858 3 C px 68 -1.427827 3 C s
Vector 66 Occ=0.000000D+00 E= 1.004168D+00
MO Center= 1.9D-01, -1.7D-01, 6.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.365435 1 C dyz 89 -1.041793 4 H s
109 0.949477 6 H s 39 0.890907 2 C s
26 -0.800487 1 C dxz 137 -0.789504 8 H pz
13 0.777113 1 C pz 71 0.769874 3 C pz
14 -0.739811 1 C s 86 -0.712474 3 C dyz
Vector 67 Occ=0.000000D+00 E= 1.012723D+00
MO Center= 5.3D-01, -2.1D-02, 5.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.658562 2 C pz 71 -1.281739 3 C pz
10 -1.185373 1 C s 39 1.158791 2 C s
127 -1.143949 7 H pz 137 0.952799 8 H pz
13 -0.884450 1 C pz 84 0.608082 3 C dxz
26 -0.492731 1 C dxz 40 -0.466162 2 C px
Vector 68 Occ=0.000000D+00 E= 1.056588D+00
MO Center= -6.1D-02, -2.0D-02, 1.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.125796 2 C s 10 -8.131339 1 C s
41 -4.507361 2 C py 35 -3.727438 2 C s
43 -3.092678 2 C s 6 2.586808 1 C s
68 -2.535008 3 C s 58 -2.378655 2 C dzz
72 2.285370 3 C s 27 2.090249 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.098293D+00
MO Center= -7.4D-01, 2.3D-02, -6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.376483 2 C s 72 -6.638725 3 C s
14 -4.340740 1 C s 45 -3.893308 2 C py
39 -3.820535 2 C s 12 -3.342642 1 C py
68 -2.659394 3 C s 16 2.432879 1 C py
101 2.206673 5 H s 41 2.191620 2 C py
Vector 70 Occ=0.000000D+00 E= 1.105336D+00
MO Center= -2.5D-01, -1.6D-01, 4.1D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.693932 1 C pz 89 -1.824475 4 H s
109 1.757016 6 H s 86 1.526127 3 C dyz
28 1.482602 1 C dyz 42 -1.347545 2 C pz
84 -1.337132 3 C dxz 10 1.321247 1 C s
17 -1.090267 1 C pz 39 -0.850073 2 C s
Vector 71 Occ=0.000000D+00 E= 1.137256D+00
MO Center= 5.7D-02, -2.2D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.463051 1 C s 43 -5.774049 2 C s
68 4.319902 3 C s 70 3.754426 3 C py
40 -3.661765 2 C px 41 3.014866 2 C py
44 2.798584 2 C px 35 -2.432304 2 C s
12 -2.329879 1 C py 15 1.831477 1 C px
Vector 72 Occ=0.000000D+00 E= 1.163319D+00
MO Center= -3.3D-01, -6.5D-02, 2.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.790943 1 C pz 84 1.474572 3 C dxz
26 1.191496 1 C dxz 55 1.012639 2 C dxz
90 -0.993559 4 H s 110 0.882430 6 H s
42 -0.871985 2 C pz 147 -0.798328 9 H pz
107 -0.740019 5 H pz 111 -0.737099 6 H s
Vector 73 Occ=0.000000D+00 E= 1.177858D+00
MO Center= -9.3D-01, 2.4D-01, -6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.686513 2 C s 10 5.341808 1 C s
72 5.182513 3 C s 11 4.030361 1 C px
35 -2.620360 2 C s 56 -2.344153 2 C dyy
64 2.347119 3 C s 14 1.848277 1 C s
41 1.749893 2 C py 53 -1.685329 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.197653D+00
MO Center= -2.9D-01, 1.4D-01, -9.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.560560 1 C s 68 4.158889 3 C s
39 -3.511841 2 C s 12 -2.737021 1 C py
64 -2.193803 3 C s 45 2.075855 2 C py
82 -1.919971 3 C dxx 120 -1.859868 7 H s
6 -1.641291 1 C s 72 1.627686 3 C s
Vector 75 Occ=0.000000D+00 E= 1.237038D+00
MO Center= -6.3D-02, 8.4D-02, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.487138 3 C s 39 -3.022902 2 C s
64 -2.814551 3 C s 69 -2.253106 3 C px
87 -1.953826 3 C dzz 85 -1.779361 3 C dyy
41 1.713758 2 C py 82 -1.696141 3 C dxx
86 1.449501 3 C dyz 109 -1.455216 6 H s
Vector 76 Occ=0.000000D+00 E= 1.252124D+00
MO Center= 6.8D-02, 6.1D-02, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.522334 3 C s 64 -3.124745 3 C s
39 -3.037739 2 C s 69 -2.378234 3 C px
85 -2.260912 3 C dyy 82 -2.029466 3 C dxx
41 1.882450 2 C py 87 -1.888264 3 C dzz
10 -1.698121 1 C s 72 -1.634099 3 C s
Vector 77 Occ=0.000000D+00 E= 1.297187D+00
MO Center= 4.2D-01, 3.9D-02, 3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.825688 2 C s 68 -4.327213 3 C s
72 4.083817 3 C s 43 -3.489891 2 C s
11 2.308771 1 C px 35 -2.098571 2 C s
70 -1.981901 3 C py 53 -1.858810 2 C dxx
73 -1.709513 3 C px 69 1.680237 3 C px
Vector 78 Occ=0.000000D+00 E= 1.300623D+00
MO Center= -4.3D-01, 5.9D-01, -7.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.296881 1 C s 68 -9.711744 3 C s
72 9.468195 3 C s 40 7.908809 2 C px
43 -7.146797 2 C s 70 -3.347392 3 C py
11 3.158956 1 C px 41 -3.164955 2 C py
45 2.563207 2 C py 44 -2.252779 2 C px
Vector 79 Occ=0.000000D+00 E= 1.385495D+00
MO Center= -1.9D-02, 1.6D-02, -1.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.208094 2 C s 43 -17.679984 2 C s
72 13.465408 3 C s 68 -7.892017 3 C s
41 -4.303051 2 C py 35 -4.110787 2 C s
58 -3.663178 2 C dzz 45 3.262470 2 C py
56 -3.024288 2 C dyy 69 2.892782 3 C px
Vector 80 Occ=0.000000D+00 E= 1.392315D+00
MO Center= -5.3D-01, 4.9D-01, -4.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.495035 1 C pz 39 2.054004 2 C s
43 -1.934264 2 C s 57 1.878512 2 C dyz
90 -1.749774 4 H s 110 1.745242 6 H s
84 -1.583458 3 C dxz 109 1.554211 6 H s
89 -1.540411 4 H s 72 1.455375 3 C s
Vector 81 Occ=0.000000D+00 E= 1.412207D+00
MO Center= -4.7D-01, 1.6D-01, -1.4D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.453528 3 C s 43 -4.653943 2 C s
10 -3.060297 1 C s 99 -2.916424 5 H s
27 2.770067 1 C dyy 44 -2.713825 2 C px
6 2.432242 1 C s 74 2.310876 3 C py
24 2.190452 1 C dxx 12 -2.175197 1 C py
Vector 82 Occ=0.000000D+00 E= 1.423942D+00
MO Center= 3.7D-01, 1.2D-01, 7.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.220480 3 C s 72 -5.140363 3 C s
43 4.578070 2 C s 70 3.968093 3 C py
41 3.768971 2 C py 39 -2.965811 2 C s
10 -2.659307 1 C s 83 -2.321853 3 C dxy
129 2.218003 8 H s 40 -1.959456 2 C px
Vector 83 Occ=0.000000D+00 E= 1.444811D+00
MO Center= -7.8D-01, 1.1D-01, -5.3D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.169974 1 C dyz 109 2.550091 6 H s
57 -2.213852 2 C dyz 89 -2.156455 4 H s
13 1.848832 1 C pz 10 1.636844 1 C s
55 1.393150 2 C dxz 86 -1.351513 3 C dyz
91 1.180814 4 H s 29 -1.165136 1 C dzz
Vector 84 Occ=0.000000D+00 E= 1.451129D+00
MO Center= -3.6D-01, -2.9D-01, -3.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.226093 1 C s 39 -6.943930 2 C s
72 -5.357286 3 C s 43 4.644391 2 C s
29 -4.554035 1 C dzz 6 -4.008445 1 C s
68 3.532680 3 C s 24 -3.332454 1 C dxx
89 2.520695 4 H s 44 2.496516 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478680D+00
MO Center= 5.3D-01, -4.2D-01, 6.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.518326 3 C s 10 9.000838 1 C s
72 -7.058008 3 C s 39 -6.274002 2 C s
85 -4.765375 3 C dyy 64 -4.167137 3 C s
35 3.616678 2 C s 6 -3.500016 1 C s
27 -3.071947 1 C dyy 82 -3.025293 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.512338D+00
MO Center= 5.7D-01, -1.0D+00, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.548360 1 C s 68 7.271504 3 C s
43 -6.698364 2 C s 44 6.168278 2 C px
130 -3.914212 8 H s 10 3.494337 1 C s
73 -3.370571 3 C px 39 -3.257845 2 C s
45 3.125003 2 C py 121 -2.938519 7 H s
Vector 87 Occ=0.000000D+00 E= 1.524861D+00
MO Center= 3.7D-02, 2.9D-01, -6.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.049762 2 C s 43 -4.674494 2 C s
26 3.696792 1 C dxz 14 3.614654 1 C s
72 2.725373 3 C s 45 2.703369 2 C py
109 -2.699878 6 H s 73 -2.573346 3 C px
55 2.548620 2 C dxz 44 2.464629 2 C px
Vector 88 Occ=0.000000D+00 E= 1.531237D+00
MO Center= 6.0D-01, 2.3D-01, 9.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.834447 2 C s 43 -8.151184 2 C s
14 5.925559 1 C s 72 4.972212 3 C s
45 4.451907 2 C py 73 -4.113746 3 C px
44 3.655749 2 C px 120 -3.631898 7 H s
68 -2.732955 3 C s 140 2.541285 9 H s
Vector 89 Occ=0.000000D+00 E= 1.554187D+00
MO Center= -4.9D-01, -1.7D-02, -4.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.848788 2 C s 10 8.509565 1 C s
14 8.171782 1 C s 72 4.933583 3 C s
39 3.677117 2 C s 68 -2.972842 3 C s
100 -2.720608 5 H s 129 2.599476 8 H s
24 -2.507093 1 C dxx 45 2.452202 2 C py
Vector 90 Occ=0.000000D+00 E= 1.593037D+00
MO Center= -9.4D-01, 1.9D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.060913 1 C s 72 -7.628451 3 C s
6 6.201259 1 C s 27 3.980281 1 C dyy
29 3.673374 1 C dzz 10 -3.303259 1 C s
89 -3.301944 4 H s 109 -3.239661 6 H s
11 -3.046821 1 C px 45 -2.880986 2 C py
Vector 91 Occ=0.000000D+00 E= 1.720339D+00
MO Center= -2.4D-01, 4.9D-01, -7.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.331173 1 C s 43 -5.136814 2 C s
54 5.134910 2 C dxy 25 4.404821 1 C dxy
39 4.020479 2 C s 10 -3.936119 1 C s
99 -3.359438 5 H s 6 2.923044 1 C s
56 -2.880020 2 C dyy 64 2.706461 3 C s
Vector 92 Occ=0.000000D+00 E= 1.854144D+00
MO Center= 1.8D-01, 1.6D-02, 6.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.661717 7 H s 56 6.989600 2 C dyy
82 -6.586353 3 C dxx 139 6.437638 9 H s
10 6.334923 1 C s 54 5.514880 2 C dxy
35 3.844390 2 C s 72 3.633305 3 C s
43 -3.341261 2 C s 64 -2.828258 3 C s
Vector 93 Occ=0.000000D+00 E= 1.998008D+00
MO Center= 4.2D-01, -2.1D-02, 3.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.573756 1 C s 53 -6.602460 2 C dxx
64 6.537033 3 C s 129 -6.365352 8 H s
6 6.024211 1 C s 85 5.952946 3 C dyy
43 -5.720000 2 C s 10 -5.689478 1 C s
82 5.394771 3 C dxx 35 -4.715140 2 C s
Vector 94 Occ=0.000000D+00 E= 2.575250D+00
MO Center= -9.6D-01, 4.3D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.598220 4 H s 109 -2.296855 6 H s
13 -1.602715 1 C pz 43 -1.499722 2 C s
72 1.323111 3 C s 17 1.142828 1 C pz
88 -1.029805 4 H s 108 0.947247 6 H s
111 0.884051 6 H s 91 -0.815058 4 H s
Vector 95 Occ=0.000000D+00 E= 2.687980D+00
MO Center= -1.0D+00, -1.8D-01, -7.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.707377 2 C s 99 3.789306 5 H s
10 -3.427358 1 C s 68 -3.444270 3 C s
139 -2.855438 9 H s 82 2.370215 3 C dxx
12 2.233775 1 C py 35 -2.053904 2 C s
64 2.000258 3 C s 56 -1.944872 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.742161D+00
MO Center= 5.5D-01, 3.8D-02, 5.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.280249 7 H s 129 -3.419291 8 H s
39 3.331173 2 C s 35 -2.907626 2 C s
56 -2.729160 2 C dyy 68 -2.398431 3 C s
64 2.197071 3 C s 72 2.150144 3 C s
41 -2.096099 2 C py 6 1.913899 1 C s
Vector 97 Occ=0.000000D+00 E= 2.759394D+00
MO Center= 3.4D-01, 6.9D-02, 5.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.547539 4 H s 109 -1.224722 6 H s
38 -1.103612 2 C pz 67 -0.981551 3 C pz
34 0.900680 2 C pz 13 -0.843918 1 C pz
63 0.792388 3 C pz 26 0.788377 1 C dxz
42 0.648151 2 C pz 9 -0.608482 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.811380D+00
MO Center= 5.0D-01, -2.6D-01, 4.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.462088 3 C s 139 3.544846 9 H s
14 -3.361960 1 C s 129 3.218086 8 H s
43 -2.824372 2 C s 68 -2.449195 3 C s
45 2.172008 2 C py 109 -2.181362 6 H s
89 -2.042808 4 H s 39 1.891938 2 C s
Vector 99 Occ=0.000000D+00 E= 2.899105D+00
MO Center= 7.1D-01, -3.2D-01, 9.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.290099 2 C pz 67 -1.235323 3 C pz
63 0.881840 3 C pz 34 -0.864735 2 C pz
86 -0.747898 3 C dyz 84 0.581568 3 C dxz
57 -0.539053 2 C dyz 26 -0.525098 1 C dxz
80 0.404031 3 C dyz 71 0.364629 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.941638D+00
MO Center= 6.2D-01, -3.8D-01, 8.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.907812 9 H s 69 -2.978582 3 C px
6 -2.680530 1 C s 39 -2.599946 2 C s
99 2.490345 5 H s 53 2.119723 2 C dxx
35 2.049107 2 C s 119 -1.974891 7 H s
64 -1.864614 3 C s 109 1.841807 6 H s
Vector 101 Occ=0.000000D+00 E= 3.050420D+00
MO Center= -3.0D-01, 6.5D-02, -4.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.154633 1 C s 43 -4.714664 2 C s
129 3.882153 8 H s 64 -3.814461 3 C s
6 -3.391665 1 C s 109 3.382485 6 H s
89 3.319986 4 H s 85 -3.008987 3 C dyy
99 2.841373 5 H s 82 -2.636327 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113648D+00
MO Center= -2.1D-01, 2.2D-01, 2.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.990574 4 H s 109 -1.385269 6 H s
13 -1.325325 1 C pz 51 0.856880 2 C dyz
28 -0.810555 1 C dyz 78 0.770704 3 C dxz
57 -0.664996 2 C dyz 9 -0.646521 1 C pz
22 0.603709 1 C dyz 88 -0.570064 4 H s
Vector 103 Occ=0.000000D+00 E= 3.153964D+00
MO Center= -3.2D-01, 6.3D-02, -7.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.965179 1 C s 109 -2.325264 6 H s
119 -1.789899 7 H s 40 1.453574 2 C px
53 1.416094 2 C dxx 35 1.371364 2 C s
89 -1.274471 4 H s 39 -1.179679 2 C s
12 1.087747 1 C py 70 -1.073209 3 C py
Vector 104 Occ=0.000000D+00 E= 3.162677D+00
MO Center= 6.7D-01, -4.6D-01, 9.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.250231 3 C dyz 26 1.013231 1 C dxz
89 0.967687 4 H s 13 -0.868987 1 C pz
49 0.845714 2 C dxz 86 -0.758403 3 C dyz
10 -0.726983 1 C s 78 0.692592 3 C dxz
109 -0.624925 6 H s 84 -0.531193 3 C dxz
Vector 105 Occ=0.000000D+00 E= 3.173886D+00
MO Center= 3.9D-01, -2.4D-01, 5.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.343254 3 C s 43 2.148855 2 C s
68 -2.067593 3 C s 139 -1.923692 9 H s
82 1.906634 3 C dxx 54 1.615087 2 C dxy
72 -1.418847 3 C s 39 -1.409878 2 C s
83 1.216075 3 C dxy 99 -1.112405 5 H s
Vector 106 Occ=0.000000D+00 E= 3.209830D+00
MO Center= -6.4D-02, 1.3D-01, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.208434 1 C s 40 3.239754 2 C px
119 -2.378561 7 H s 41 1.889531 2 C py
99 -1.818776 5 H s 70 -1.697407 3 C py
69 -1.446530 3 C px 14 -1.393214 1 C s
11 1.345416 1 C px 85 -1.253913 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.223306D+00
MO Center= -4.6D-01, 1.6D-01, 1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.172100 1 C dxz 68 -1.111059 3 C s
28 -1.080333 1 C dyz 14 -0.988533 1 C s
89 0.925579 4 H s 20 -0.893051 1 C dxz
43 0.868868 2 C s 99 -0.872303 5 H s
109 -0.845755 6 H s 78 -0.823758 3 C dxz
Vector 108 Occ=0.000000D+00 E= 3.239514D+00
MO Center= -6.5D-02, -9.5D-02, -3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.516572 3 C s 43 -2.603889 2 C s
41 2.240318 2 C py 69 -1.872643 3 C px
25 -1.744681 1 C dxy 72 1.706076 3 C s
10 1.625142 1 C s 83 -1.535163 3 C dxy
39 -1.483522 2 C s 14 1.436344 1 C s
Vector 109 Occ=0.000000D+00 E= 3.391349D+00
MO Center= 4.4D-01, -2.3D-01, 5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.813776 1 C s 40 4.834141 2 C px
72 4.524185 3 C s 39 -2.965237 2 C s
11 2.672855 1 C px 43 -2.643789 2 C s
45 2.318500 2 C py 68 -2.225911 3 C s
70 -1.763436 3 C py 119 -1.753925 7 H s
Vector 110 Occ=0.000000D+00 E= 3.418546D+00
MO Center= -1.5D-01, 2.6D-01, -2.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.273945 3 C s 10 1.878802 1 C s
43 -1.721811 2 C s 68 -1.472367 3 C s
109 1.083351 6 H s 40 1.072207 2 C px
49 -1.012368 2 C dxz 9 0.975268 1 C pz
57 0.972081 2 C dyz 11 0.940994 1 C px
Vector 111 Occ=0.000000D+00 E= 3.440658D+00
MO Center= -7.1D-02, 2.2D-01, -2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.701868 3 C s 68 -3.864061 3 C s
43 -3.316775 2 C s 89 2.644499 4 H s
44 -2.611480 2 C px 41 -2.462694 2 C py
39 2.244246 2 C s 109 2.157023 6 H s
6 -2.037220 1 C s 74 1.852147 3 C py
Vector 112 Occ=0.000000D+00 E= 3.481844D+00
MO Center= 2.4D-01, -3.3D-01, 5.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.955319 9 H s 65 -1.962967 3 C px
64 -1.934604 3 C s 145 -1.699713 9 H px
82 -1.610920 3 C dxx 25 1.311152 1 C dxy
10 -1.259227 1 C s 14 -1.021201 1 C s
140 0.940501 9 H s 39 0.904957 2 C s
Vector 113 Occ=0.000000D+00 E= 3.524916D+00
MO Center= -3.5D-01, 2.1D-01, -3.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.593020 1 C pz 55 1.548264 2 C dxz
26 1.490097 1 C dxz 28 1.438295 1 C dyz
89 -1.216683 4 H s 42 -1.030086 2 C pz
20 -0.987269 1 C dxz 22 -0.868294 1 C dyz
99 -0.861508 5 H s 129 0.832129 8 H s
Vector 114 Occ=0.000000D+00 E= 3.540616D+00
MO Center= -2.2D-01, 3.5D-02, -5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.397172 5 H s 129 -3.178521 8 H s
64 2.955801 3 C s 85 2.185803 3 C dyy
68 -2.078065 3 C s 8 1.909065 1 C py
139 -1.836965 9 H s 12 1.790297 1 C py
6 -1.706613 1 C s 82 1.579879 3 C dxx
Vector 115 Occ=0.000000D+00 E= 3.594096D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.384185 6 H s 9 3.312281 1 C pz
89 -3.215955 4 H s 28 2.561158 1 C dyz
13 2.369745 1 C pz 26 -1.457729 1 C dxz
117 1.331631 6 H pz 5 -1.289425 1 C pz
96 0.925182 4 H py 97 0.894176 4 H pz
Vector 116 Occ=0.000000D+00 E= 3.605182D+00
MO Center= 1.1D-01, -1.1D-02, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.912004 2 C s 43 -2.596200 2 C s
119 -2.225894 7 H s 53 2.065896 2 C dxx
11 -1.938874 1 C px 66 -1.878575 3 C py
35 1.771134 2 C s 14 1.761805 1 C s
99 -1.645251 5 H s 10 -1.448941 1 C s
Vector 117 Occ=0.000000D+00 E= 3.664347D+00
MO Center= -8.2D-02, -1.7D-02, -1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.719988 2 C s 43 -4.538136 2 C s
64 -4.307626 3 C s 129 4.116408 8 H s
85 -3.509224 3 C dyy 53 3.146589 2 C dxx
139 3.023172 9 H s 82 -2.915724 3 C dxx
14 2.514973 1 C s 99 2.351586 5 H s
Vector 118 Occ=0.000000D+00 E= 3.676436D+00
MO Center= 4.2D-01, -8.1D-02, 4.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.533283 2 C s 55 1.396876 2 C dxz
57 -1.364192 2 C dyz 43 -1.314180 2 C s
51 1.090570 2 C dyz 49 -1.062679 2 C dxz
72 0.994854 3 C s 64 -0.974159 3 C s
99 0.944199 5 H s 86 -0.939119 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.746272D+00
MO Center= 1.7D-01, 7.4D-02, 2.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.700740 2 C dxy 83 -3.330435 3 C dxy
72 -2.692046 3 C s 14 2.312353 1 C s
37 2.299000 2 C py 66 2.145502 3 C py
119 -2.128679 7 H s 129 2.027310 8 H s
25 1.752183 1 C dxy 68 1.698944 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799668D+00
MO Center= -1.3D+00, 3.1D-01, -8.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.135091 1 C s 44 0.977312 2 C px
139 0.863504 9 H s 129 0.845561 8 H s
68 0.829300 3 C s 41 0.777265 2 C py
83 -0.763977 3 C dxy 6 -0.717765 1 C s
40 -0.709162 2 C px 29 -0.674089 1 C dzz
Vector 121 Occ=0.000000D+00 E= 3.817334D+00
MO Center= -1.2D-01, -1.0D-01, -5.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.551121 8 H s 14 2.294931 1 C s
139 2.163253 9 H s 6 -2.101524 1 C s
44 2.108644 2 C px 40 -2.010278 2 C px
29 -1.948435 1 C dzz 83 -1.950476 3 C dxy
56 -1.933459 2 C dyy 119 1.544053 7 H s
Vector 122 Occ=0.000000D+00 E= 3.829732D+00
MO Center= 3.9D-01, -2.6D-01, 6.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.723782 7 H s 139 -4.521342 9 H s
82 4.131537 3 C dxx 54 -3.616043 2 C dxy
56 -3.303823 2 C dyy 65 2.289593 3 C px
37 -1.921212 2 C py 68 -1.849049 3 C s
35 -1.834533 2 C s 145 1.566593 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935361D+00
MO Center= 8.5D-01, -1.6D-02, 8.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.702830 2 C dxz 124 0.705598 7 H pz
144 0.657302 9 H pz 43 0.580356 2 C s
127 -0.578978 7 H pz 134 0.545522 8 H pz
49 -0.513740 2 C dxz 72 -0.492276 3 C s
86 -0.484437 3 C dyz 137 -0.483476 8 H pz
Vector 124 Occ=0.000000D+00 E= 3.947279D+00
MO Center= -9.4D-01, 2.0D-01, -1.6D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.852230 1 C dxz 112 -0.699650 6 H px
9 -0.678852 1 C pz 92 0.605785 4 H px
109 -0.600760 6 H s 134 0.578809 8 H pz
20 -0.573096 1 C dxz 115 0.493746 6 H px
137 -0.459654 8 H pz 117 -0.451222 6 H pz
Vector 125 Occ=0.000000D+00 E= 3.994491D+00
MO Center= 1.1D+00, -5.0D-01, 2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.459098 2 C s 14 -1.101044 1 C s
144 0.786971 9 H pz 78 -0.758637 3 C dxz
10 -0.737396 1 C s 84 0.721266 3 C dxz
147 -0.694636 9 H pz 56 0.649700 2 C dyy
53 -0.510715 2 C dxx 55 -0.511753 2 C dxz
Vector 126 Occ=0.000000D+00 E= 3.997265D+00
MO Center= 8.3D-01, -4.5D-01, 4.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.053899 2 C s 14 -1.717716 1 C s
10 -0.965403 1 C s 53 -0.752176 2 C dxx
56 0.724694 2 C dyy 143 -0.703489 9 H py
12 0.665494 1 C py 100 0.652897 5 H s
84 -0.608066 3 C dxz 72 -0.603049 3 C s
Vector 127 Occ=0.000000D+00 E= 4.012554D+00
MO Center= -4.5D-01, 2.9D-01, -4.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.775999 3 C s 43 -2.838891 2 C s
45 1.949855 2 C py 10 1.801213 1 C s
68 -1.774126 3 C s 54 -1.649614 2 C dxy
40 1.557214 2 C px 56 -1.317402 2 C dyy
39 1.294096 2 C s 73 -1.216950 3 C px
Vector 128 Occ=0.000000D+00 E= 4.018793D+00
MO Center= 3.2D-01, -2.8D-02, 5.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.060419 3 C s 43 -0.920903 2 C s
57 0.773037 2 C dyz 124 0.740952 7 H pz
134 -0.706419 8 H pz 127 -0.681867 7 H pz
51 -0.632968 2 C dyz 54 -0.611194 2 C dxy
137 0.606100 8 H pz 28 -0.586841 1 C dyz
Vector 129 Occ=0.000000D+00 E= 4.049473D+00
MO Center= -6.1D-01, 2.3D-01, -5.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.526800 1 C s 72 -3.395531 3 C s
39 -2.980629 2 C s 68 1.575077 3 C s
129 -1.458631 8 H s 36 -1.344771 2 C px
7 -1.257524 1 C px 119 1.253927 7 H s
99 -1.229230 5 H s 44 1.217950 2 C px
Vector 130 Occ=0.000000D+00 E= 4.117029D+00
MO Center= -1.3D+00, 4.7D-02, -8.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.948048 1 C pz 28 -0.927331 1 C dyz
104 0.897373 5 H pz 107 -0.868141 5 H pz
22 0.615044 1 C dyz 9 -0.555960 1 C pz
20 0.547214 1 C dxz 26 -0.539369 1 C dxz
42 -0.428537 2 C pz 119 0.410349 7 H s
Vector 131 Occ=0.000000D+00 E= 4.130694D+00
MO Center= -1.3D+00, 7.4D-01, -2.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.711304 2 C s 10 -1.207700 1 C s
12 1.207273 1 C py 41 -0.852542 2 C py
27 0.787820 1 C dyy 116 -0.790749 6 H py
119 0.771840 7 H s 54 -0.763661 2 C dxy
113 0.764076 6 H py 72 -0.712039 3 C s
Vector 132 Occ=0.000000D+00 E= 4.147448D+00
MO Center= -2.2D-01, -1.7D-01, 9.8D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.721503 2 C s 119 3.410762 7 H s
43 -3.332818 2 C s 56 -2.916964 2 C dyy
10 -2.858357 1 C s 14 2.772774 1 C s
35 -2.513279 2 C s 82 1.951708 3 C dxx
72 1.912655 3 C s 54 -1.885682 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.202777D+00
MO Center= 5.2D-01, -4.9D-01, 9.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.763827 3 C s 39 -3.364265 2 C s
72 -3.174276 3 C s 43 2.849569 2 C s
64 -1.870291 3 C s 70 1.838857 3 C py
10 -1.802485 1 C s 40 -1.692446 2 C px
35 1.469625 2 C s 41 1.447223 2 C py
Vector 134 Occ=0.000000D+00 E= 4.266899D+00
MO Center= -3.6D-01, 6.6D-01, -9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.520711 3 C s 39 -3.079492 2 C s
41 2.249526 2 C py 53 1.903536 2 C dxx
14 1.855492 1 C s 72 -1.830681 3 C s
85 -1.619340 3 C dyy 129 1.283657 8 H s
10 1.261315 1 C s 54 -1.230094 2 C dxy
Vector 135 Occ=0.000000D+00 E= 4.443657D+00
MO Center= 6.3D-03, 4.4D-02, -4.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.621517 1 C s 39 3.195927 2 C s
139 2.766489 9 H s 43 -2.524991 2 C s
68 -2.296466 3 C s 119 -2.167776 7 H s
82 -2.101060 3 C dxx 129 1.799581 8 H s
54 1.356967 2 C dxy 64 -1.308960 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643242D+00
MO Center= 7.3D-01, -3.4D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.312425 1 C s 43 -3.688700 2 C s
129 -2.451701 8 H s 85 2.022356 3 C dyy
53 -2.010334 2 C dxx 68 1.933106 3 C s
44 1.916807 2 C px 35 -1.897491 2 C s
139 -1.861564 9 H s 6 1.737068 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913542D+00
MO Center= 5.6D-02, 3.5D-01, -2.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.259215 1 C s 53 -2.188154 2 C dxx
10 -1.919354 1 C s 139 -1.897900 9 H s
24 1.746781 1 C dxx 7 1.671239 1 C px
36 1.537123 2 C px 82 1.416686 3 C dxx
29 1.408647 1 C dzz 64 1.413607 3 C s
Vector 138 Occ=0.000000D+00 E= 5.058324D+00
MO Center= -4.7D-01, -7.4D-02, 6.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.284241 1 C s 44 1.254490 2 C px
9 -0.926675 1 C pz 73 -0.928550 3 C px
22 -0.845865 1 C dyz 66 0.839879 3 C py
130 -0.815634 8 H s 89 0.733583 4 H s
43 -0.705501 2 C s 140 0.684844 9 H s
Vector 139 Occ=0.000000D+00 E= 5.065351D+00
MO Center= -6.0D-01, 4.6D-02, -1.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.327514 2 C px 14 1.233154 1 C s
9 1.129825 1 C pz 109 0.826239 6 H s
73 -0.799149 3 C px 66 0.784776 3 C py
74 -0.776977 3 C py 22 0.760233 1 C dyz
20 -0.750389 1 C dxz 130 -0.754031 8 H s
Vector 140 Occ=0.000000D+00 E= 5.182239D+00
MO Center= 2.6D-01, -1.1D-01, 3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.149050 2 C s 54 -2.949912 2 C dxy
37 -2.604448 2 C py 72 -2.457798 3 C s
66 -2.380494 3 C py 119 2.337762 7 H s
83 1.775399 3 C dxy 139 -1.719395 9 H s
39 -1.549631 2 C s 65 1.445128 3 C px
Vector 141 Occ=0.000000D+00 E= 5.218574D+00
MO Center= -1.9D-01, -2.9D-02, -1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.603938 2 C dyy 119 -2.150024 7 H s
82 -2.031620 3 C dxx 54 1.833134 2 C dxy
35 1.726672 2 C s 64 -1.448983 3 C s
72 1.366305 3 C s 45 1.350294 2 C py
8 1.265432 1 C py 43 -1.214710 2 C s
Vector 142 Occ=0.000000D+00 E= 8.654758D+00
MO Center= 7.0D-01, -2.1D-01, 8.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.371900 2 C s 64 -5.372683 3 C s
39 -4.754698 2 C s 35 -4.436110 2 C s
68 -3.490567 3 C s 14 -2.786298 1 C s
72 -2.377837 3 C s 76 2.296483 3 C dxx
79 2.267352 3 C dyy 81 2.272624 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812542D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.148763 1 C s 6 6.678015 1 C s
21 -3.165966 1 C dyy 23 -3.177552 1 C dzz
18 -3.132817 1 C dxx 27 -2.494587 1 C dyy
24 -2.392159 1 C dxx 29 -2.397819 1 C dzz
43 -2.231967 2 C s 14 1.854596 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949011D+00
MO Center= 6.3D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.756821 2 C s 68 -5.903162 3 C s
35 4.408967 2 C s 64 -4.263819 3 C s
43 -3.784296 2 C s 72 3.790888 3 C s
50 -2.317822 2 C dyy 52 -2.306841 2 C dzz
47 -2.272649 2 C dxx 79 2.194383 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465212D+01
MO Center= 6.9D-01, -2.7D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.198646 2 C s 64 -5.098222 3 C s
39 -4.983988 2 C s 68 -4.799261 3 C s
35 -3.397430 2 C s 14 -3.346947 1 C s
60 3.350340 3 C s 31 2.803590 2 C s
72 -2.182596 3 C s 76 2.008859 3 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532353D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.659130 1 C s 6 5.670620 1 C s
2 -4.371852 1 C s 39 -3.695190 2 C s
27 -2.756757 1 C dyy 23 -2.683589 1 C dzz
21 -2.666660 1 C dyy 18 -2.622941 1 C dxx
24 -2.605123 1 C dxx 29 -2.571038 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.562214D+01
MO Center= 5.8D-01, -1.2D-01, 6.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.776201 2 C s 68 -6.659488 3 C s
43 -5.532773 2 C s 72 4.900717 3 C s
35 4.165968 2 C s 64 -3.629547 3 C s
31 -3.345260 2 C s 60 3.003217 3 C s
53 -2.500071 2 C dxx 58 -2.257811 2 C dzz
center of mass
--------------
x = 0.05174859 y = -0.00211043 z = 0.00400441
moments of inertia (a.u.)
------------------
69.396263913184 59.522742798521 -19.208131777306
59.522742798521 165.272289084782 9.833558508706
-19.208131777306 9.833558508706 218.189184271120
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.134894 -0.067447 -0.067447 -0.000000
1 0 1 0 0.087984 0.043992 0.043992 0.000000
1 0 0 1 -0.016267 -0.008133 -0.008133 0.000000
2 2 0 0 -14.576538 -58.024024 -58.024024 101.471510
2 1 1 0 0.024749 17.748957 17.748957 -35.473165
2 1 0 1 0.187459 -5.904864 -5.904864 11.997188
2 0 2 0 -14.287400 -28.798998 -28.798998 43.310596
2 0 1 1 -0.148520 3.013316 3.013316 -6.175152
2 0 0 2 -16.344651 -11.782565 -11.782565 7.220480
Task times cpu: 17.3s wall: 17.5s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17375175 0.38281563 -0.14494104
2 C 6.0000 0.31665325 0.35285463 0.00426096
3 C 6.0000 1.05049925 -0.74328838 0.15586196
4 H 1.0000 -1.64185475 0.93819163 0.67096896
5 H 1.0000 -1.58771075 -0.62834838 -0.11275704
6 H 1.0000 -1.47236675 0.84146363 -1.08725504
7 H 1.0000 0.81613025 1.31703263 -0.00655604
8 H 1.0000 0.60071625 -1.72867238 0.17516296
9 H 1.0000 2.12468125 -0.69395838 0.26934496
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8725669286
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22834
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32890
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 118.41778
24 Torsion 3 2 1 5 -0.00218
25 Torsion 3 2 1 6 -120.51676
26 Torsion 4 1 2 7 -61.02419
27 Torsion 5 1 2 7 -179.44415
28 Torsion 6 1 2 7 60.04128
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17375175 0.38281563 -0.14494104
C 0.31665325 0.35285463 0.00426096
C 1.05049925 -0.74328838 0.15586196
H -1.64185475 0.93819163 0.67096896
H -1.58771075 -0.62834838 -0.11275704
H -1.47236675 0.84146363 -1.08725504
H 0.81613025 1.31703263 -0.00655604
H 0.60071625 -1.72867238 0.17516296
H 2.12468125 -0.69395838 0.26934496
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 424.9
Time prior to 1st pass: 424.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9514397521 -1.89D+02 4.05D-04 8.16D-03 429.1
d= 0,ls=0.0,diis 2 -117.9529390728 -1.50D-03 5.34D-05 5.32D-05 433.3
d= 0,ls=0.0,diis 3 -117.9529543676 -1.53D-05 1.03D-05 1.33D-06 437.5
d= 0,ls=0.0,diis 4 -117.9529541908 1.77D-07 5.49D-06 2.92D-06 441.6
Total DFT energy = -117.952954190846
One electron energy = -297.158224124036
Coulomb energy = 126.841218619028
Exchange-Corr. energy = -18.508515614397
Nuclear repulsion energy = 70.872566928558
Numeric. integr. density = 23.999995651494
Total iterative time = 16.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017926D+01
MO Center= 3.2D-01, 3.5D-01, 4.4D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564829 2 C s 31 0.452868 2 C s
39 0.068658 2 C s 43 -0.058370 2 C s
72 0.036181 3 C s 35 0.029927 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016955D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452962 1 C s
10 0.059236 1 C s 6 0.035856 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016336D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564844 3 C s 60 0.452958 3 C s
68 0.057784 3 C s 64 0.036740 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911705D-01
MO Center= 8.2D-02, 6.0D-02, 3.8D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343711 2 C s 64 0.256727 3 C s
6 0.252243 1 C s 39 0.140222 2 C s
31 -0.128642 2 C s 68 0.098148 3 C s
60 -0.096814 3 C s 2 -0.093341 1 C s
30 -0.086634 2 C s 10 0.079348 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897485D-01
MO Center= -2.6D-01, 1.0D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342691 1 C s 64 -0.306688 3 C s
10 0.148563 1 C s 2 -0.126279 1 C s
68 -0.118745 3 C s 36 -0.112025 2 C px
60 0.110383 3 C s 1 -0.084251 1 C s
89 0.082631 4 H s 109 0.083008 6 H s
Vector 6 Occ=2.000000D+00 E=-5.580493D-01
MO Center= 3.8D-01, -7.9D-02, 4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301105 2 C s 64 -0.232519 3 C s
119 0.140532 7 H s 39 0.132858 2 C s
6 -0.128817 1 C s 129 -0.116774 8 H s
66 0.115058 3 C py 118 0.114503 7 H s
68 -0.110571 3 C s 31 -0.101799 2 C s
Vector 7 Occ=2.000000D+00 E=-4.712816D-01
MO Center= 4.7D-01, -7.4D-02, 5.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205887 3 C px 139 0.172698 9 H s
37 0.158998 2 C py 61 0.152090 3 C px
138 0.125892 9 H s 8 0.122526 1 C py
119 0.122597 7 H s 33 0.117591 2 C py
69 0.098473 3 C px 7 -0.093089 1 C px
Vector 8 Occ=2.000000D+00 E=-4.263563D-01
MO Center= 2.9D-02, -3.7D-01, 3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.226762 3 C py 129 -0.180835 8 H s
36 0.173700 2 C px 62 0.166719 3 C py
7 -0.161962 1 C px 99 0.127478 5 H s
37 -0.124710 2 C py 128 -0.124503 8 H s
32 0.121871 2 C px 70 0.118207 3 C py
Vector 9 Occ=2.000000D+00 E=-4.196940D-01
MO Center= -1.1D+00, 5.5D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275980 1 C pz 5 0.197093 1 C pz
109 -0.197323 6 H s 89 0.192908 4 H s
13 0.164518 1 C pz 108 -0.139451 6 H s
88 0.135451 4 H s 38 0.101136 2 C pz
110 -0.088464 6 H s 90 0.086713 4 H s
Vector 10 Occ=2.000000D+00 E=-3.750157D-01
MO Center= -5.7D-01, 9.7D-02, -5.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.229245 1 C py 99 -0.183991 5 H s
4 0.165051 1 C py 65 -0.154670 3 C px
12 0.152019 1 C py 89 0.127348 4 H s
98 -0.125877 5 H s 37 -0.123893 2 C py
139 -0.120252 9 H s 109 0.119335 6 H s
Vector 11 Occ=2.000000D+00 E=-3.498565D-01
MO Center= 3.3D-01, -4.6D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.177506 7 H s 7 0.176315 1 C px
36 -0.169919 2 C px 129 -0.144436 8 H s
139 0.134804 9 H s 118 -0.131679 7 H s
37 -0.129636 2 C py 3 0.121966 1 C px
65 0.118886 3 C px 32 -0.116611 2 C px
Vector 12 Occ=2.000000D+00 E=-2.636273D-01
MO Center= 5.3D-01, -1.7D-01, 6.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274297 3 C pz 38 0.253462 2 C pz
71 0.235498 3 C pz 42 0.210516 2 C pz
63 0.183169 3 C pz 34 0.167866 2 C pz
89 -0.094061 4 H s 109 0.092180 6 H s
90 -0.078549 4 H s 9 -0.076880 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.604722D-03
MO Center= -6.1D-01, 4.9D-01, -4.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.161578 1 C s 43 -3.718028 2 C s
72 2.460764 3 C s 44 1.834960 2 C px
121 -1.645151 7 H s 45 1.291876 2 C py
91 -1.044451 4 H s 131 -1.036502 8 H s
101 -0.999720 5 H s 111 -0.998468 6 H s
Vector 14 Occ=0.000000D+00 E= 5.881882D-04
MO Center= 5.7D-01, -3.2D-01, 3.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.853270 2 C pz 75 -0.805246 3 C pz
111 0.488987 6 H s 42 0.426225 2 C pz
91 -0.423974 4 H s 71 -0.356918 3 C pz
14 -0.320168 1 C s 38 0.275625 2 C pz
67 -0.225277 3 C pz 43 0.215069 2 C s
Vector 15 Occ=0.000000D+00 E= 1.551242D-02
MO Center= 5.0D-01, 3.2D-01, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.054239 1 C s 121 2.233763 7 H s
43 -1.827776 2 C s 141 1.807640 9 H s
72 -1.650992 3 C s 101 -1.644407 5 H s
45 -0.851684 2 C py 73 -0.637120 3 C px
91 -0.639953 4 H s 111 -0.626301 6 H s
Vector 16 Occ=0.000000D+00 E= 1.749677D-02
MO Center= 4.9D-01, -1.1D+00, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.013745 3 C s 43 -4.341946 2 C s
131 -2.546672 8 H s 141 -1.155349 9 H s
121 1.032381 7 H s 111 1.026264 6 H s
91 0.991347 4 H s 73 -0.528197 3 C px
15 0.481184 1 C px 45 0.477538 2 C py
Vector 17 Occ=0.000000D+00 E= 3.481736D-02
MO Center= -1.3D+00, 1.5D+00, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.475677 4 H s 111 -3.470064 6 H s
17 -1.634176 1 C pz 46 0.508179 2 C pz
15 0.158572 1 C px 71 -0.152747 3 C pz
72 0.099108 3 C s 109 0.096512 6 H s
89 -0.095795 4 H s 131 -0.083349 8 H s
Vector 18 Occ=0.000000D+00 E= 4.483098D-02
MO Center= 7.2D-01, -8.1D-02, 7.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.691061 9 H s 121 5.353692 7 H s
131 4.337590 8 H s 73 3.845159 3 C px
45 -3.172237 2 C py 44 -2.865069 2 C px
74 2.231861 3 C py 43 -1.937821 2 C s
111 -1.526489 6 H s 91 -1.491725 4 H s
Vector 19 Occ=0.000000D+00 E= 5.604751D-02
MO Center= -9.4D-01, -1.1D+00, -1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.639207 5 H s 131 -4.113088 8 H s
72 -3.993011 3 C s 43 3.621499 2 C s
141 2.214151 9 H s 91 -2.128780 4 H s
111 -2.100897 6 H s 16 2.088682 1 C py
74 -1.839528 3 C py 45 -1.738945 2 C py
Vector 20 Occ=0.000000D+00 E= 7.810968D-02
MO Center= -4.5D-01, 1.5D-01, -8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.258152 2 C s 72 -11.299726 3 C s
14 -7.801456 1 C s 45 -4.980318 2 C py
121 4.415752 7 H s 15 -3.339070 1 C px
16 3.075912 1 C py 73 2.685679 3 C px
44 -2.535077 2 C px 101 2.042806 5 H s
Vector 21 Occ=0.000000D+00 E= 8.761982D-02
MO Center= 6.4D-01, -4.1D-01, 8.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.577833 6 H s 91 1.502557 4 H s
75 -1.051853 3 C pz 43 0.826921 2 C s
14 -0.513767 1 C s 71 0.491346 3 C pz
72 -0.428247 3 C s 17 -0.421719 1 C pz
73 0.319020 3 C px 46 -0.284965 2 C pz
Vector 22 Occ=0.000000D+00 E= 9.369770D-02
MO Center= -7.8D-01, -1.9D-01, -5.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.015800 1 C pz 46 -2.522803 2 C pz
43 -2.328624 2 C s 111 2.248736 6 H s
91 -2.212106 4 H s 14 1.554466 1 C s
90 -1.257022 4 H s 72 1.226554 3 C s
110 1.180024 6 H s 44 0.716388 2 C px
Vector 23 Occ=0.000000D+00 E= 9.842674D-02
MO Center= -3.7D-01, 1.0D+00, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.993227 2 C s 14 -17.630863 1 C s
72 -12.009387 3 C s 45 -5.982514 2 C py
73 5.916325 3 C px 44 -5.564520 2 C px
121 5.364002 7 H s 15 -5.241526 1 C px
141 -4.779967 9 H s 131 3.734910 8 H s
Vector 24 Occ=0.000000D+00 E= 1.115983D-01
MO Center= 6.2D-01, -1.5D-01, 6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.520868 2 C s 14 -11.611975 1 C s
44 -5.628874 2 C px 72 -5.190809 3 C s
73 4.598742 3 C px 74 -2.709280 3 C py
101 2.455238 5 H s 121 2.384391 7 H s
45 -2.115999 2 C py 141 -2.005130 9 H s
Vector 25 Occ=0.000000D+00 E= 1.219468D-01
MO Center= -8.7D-01, 5.0D-01, -9.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.666260 1 C s 72 4.559698 3 C s
43 -4.239544 2 C s 101 -3.670354 5 H s
44 3.547360 2 C px 45 2.806041 2 C py
91 -2.585012 4 H s 111 -2.479845 6 H s
121 -2.226562 7 H s 141 -2.235579 9 H s
Vector 26 Occ=0.000000D+00 E= 1.375174D-01
MO Center= 2.7D-01, 1.3D-02, 2.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.956140 1 C s 72 -15.586857 3 C s
44 12.390928 2 C px 15 7.041150 1 C px
74 -6.402019 3 C py 121 -4.777326 7 H s
16 -2.652389 1 C py 91 2.544893 4 H s
111 2.529035 6 H s 131 -2.469419 8 H s
Vector 27 Occ=0.000000D+00 E= 1.381841D-01
MO Center= 2.5D-01, -1.1D-01, 3.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.837618 1 C s 43 -6.779869 2 C s
72 -5.495006 3 C s 44 4.870082 2 C px
131 -4.387747 8 H s 74 -4.241631 3 C py
121 3.760838 7 H s 101 -3.653773 5 H s
141 2.343139 9 H s 15 2.165333 1 C px
Vector 28 Occ=0.000000D+00 E= 1.453731D-01
MO Center= -1.6D-01, 1.1D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -4.717848 6 H s 91 4.446472 4 H s
17 -2.941028 1 C pz 46 -2.183505 2 C pz
75 1.957655 3 C pz 72 -1.227196 3 C s
131 0.839169 8 H s 43 0.671191 2 C s
101 -0.652231 5 H s 141 0.603488 9 H s
Vector 29 Occ=0.000000D+00 E= 1.457143D-01
MO Center= 8.5D-01, -1.6D+00, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.925188 3 C s 131 -6.954560 8 H s
43 -6.684028 2 C s 101 4.108412 5 H s
44 3.684910 2 C px 68 -3.208736 3 C s
74 -2.939352 3 C py 141 -2.579597 9 H s
15 2.491143 1 C px 14 1.521671 1 C s
Vector 30 Occ=0.000000D+00 E= 1.596594D-01
MO Center= 7.4D-01, 3.2D-01, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 11.022981 2 C py 72 10.967062 3 C s
73 -9.773087 3 C px 121 -9.620331 7 H s
141 9.065806 9 H s 14 -8.995972 1 C s
131 -5.902071 8 H s 43 4.066345 2 C s
15 -3.307872 1 C px 16 -2.998314 1 C py
Vector 31 Occ=0.000000D+00 E= 1.672546D-01
MO Center= -4.9D-01, 2.7D-02, -3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.471764 3 C s 43 -39.298837 2 C s
45 17.270174 2 C py 44 -16.292647 2 C px
74 14.643002 3 C py 14 -12.081451 1 C s
101 -10.969375 5 H s 16 -8.378393 1 C py
131 7.711272 8 H s 15 -4.623247 1 C px
Vector 32 Occ=0.000000D+00 E= 1.888846D-01
MO Center= -1.2D+00, 1.0D+00, -1.8D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.645583 4 H s 111 -2.617348 6 H s
110 2.406752 6 H s 90 -2.373618 4 H s
13 1.934562 1 C pz 72 -1.624219 3 C s
46 1.236017 2 C pz 43 1.142948 2 C s
17 -1.136778 1 C pz 75 -0.867794 3 C pz
Vector 33 Occ=0.000000D+00 E= 1.960625D-01
MO Center= 1.7D-01, -3.0D-01, 1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.550791 3 C s 43 -18.830962 2 C s
14 -7.436485 1 C s 73 -7.096128 3 C px
44 -6.033167 2 C px 45 5.520243 2 C py
141 4.407207 9 H s 131 -3.258885 8 H s
74 3.210042 3 C py 100 -2.418536 5 H s
Vector 34 Occ=0.000000D+00 E= 2.080703D-01
MO Center= 1.6D-01, -2.6D-01, 2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.948108 1 C s 43 -26.616203 2 C s
44 16.731781 2 C px 15 10.259358 1 C px
74 -5.539621 3 C py 131 -4.105935 8 H s
72 -4.080980 3 C s 68 3.871679 3 C s
130 -3.539996 8 H s 45 -2.103222 2 C py
Vector 35 Occ=0.000000D+00 E= 2.239788D-01
MO Center= 3.7D-01, 1.8D-02, 1.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.555776 2 C s 72 -58.234037 3 C s
45 -20.726245 2 C py 14 -19.618263 1 C s
74 -10.966576 3 C py 121 6.613817 7 H s
73 6.571516 3 C px 16 5.976340 1 C py
39 -4.473178 2 C s 15 -4.344087 1 C px
Vector 36 Occ=0.000000D+00 E= 2.613705D-01
MO Center= -3.4D-02, 2.6D-01, -1.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.298576 1 C s 44 15.223294 2 C px
72 -11.241915 3 C s 74 -6.930313 3 C py
121 -6.782540 7 H s 15 6.359275 1 C px
73 -6.342165 3 C px 141 5.818699 9 H s
131 -5.777655 8 H s 39 4.883678 2 C s
Vector 37 Occ=0.000000D+00 E= 2.914348D-01
MO Center= -1.3D+00, 2.3D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.027842 1 C s 72 -22.155781 3 C s
45 -8.518028 2 C py 10 7.758479 1 C s
73 6.972006 3 C px 90 -5.300827 4 H s
39 -5.155785 2 C s 110 -5.142844 6 H s
100 -4.631556 5 H s 44 4.381015 2 C px
Vector 38 Occ=0.000000D+00 E= 3.504277D-01
MO Center= 3.4D-01, -1.8D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.350179 2 C s 14 -19.231134 1 C s
72 -16.576454 3 C s 45 -13.696813 2 C py
73 13.364071 3 C px 44 -12.269016 2 C px
121 8.876787 7 H s 141 -7.300377 9 H s
131 6.957639 8 H s 10 -5.612189 1 C s
Vector 39 Occ=0.000000D+00 E= 3.770225D-01
MO Center= 2.6D-01, -2.7D-01, 4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.105473 3 C s 68 8.650998 3 C s
39 -7.426772 2 C s 14 5.692243 1 C s
44 5.217847 2 C px 43 4.468874 2 C s
74 -4.441685 3 C py 41 3.864060 2 C py
70 3.870296 3 C py 45 -2.955308 2 C py
Vector 40 Occ=0.000000D+00 E= 4.056675D-01
MO Center= 2.8D-01, -1.6D-01, 3.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.166634 2 C s 68 -6.540774 3 C s
14 -6.410681 1 C s 72 -4.976235 3 C s
45 -3.822366 2 C py 44 -2.927378 2 C px
15 -2.553003 1 C px 121 2.201069 7 H s
64 2.166335 3 C s 10 1.948757 1 C s
Vector 41 Occ=0.000000D+00 E= 4.370979D-01
MO Center= -6.5D-01, 1.5D-01, -2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.862639 2 C s 14 -9.160387 1 C s
72 -5.431471 3 C s 10 -4.240713 1 C s
39 -3.555198 2 C s 74 -2.950300 3 C py
90 2.889047 4 H s 141 2.625387 9 H s
131 -2.416586 8 H s 68 2.158135 3 C s
Vector 42 Occ=0.000000D+00 E= 4.390805D-01
MO Center= -7.6D-01, 1.2D-01, 7.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.512474 2 C s 14 -9.221607 1 C s
72 -6.111373 3 C s 10 -3.972274 1 C s
39 -3.417092 2 C s 74 -3.024366 3 C py
110 2.938446 6 H s 141 2.473793 9 H s
131 -2.427971 8 H s 130 -1.998702 8 H s
Vector 43 Occ=0.000000D+00 E= 4.589227D-01
MO Center= 8.3D-01, 2.3D-01, 6.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.306222 1 C s 39 -6.594607 2 C s
121 -3.546929 7 H s 120 -3.459793 7 H s
44 3.081564 2 C px 72 3.009352 3 C s
10 2.815106 1 C s 45 2.682529 2 C py
43 2.483901 2 C s 140 -2.074499 9 H s
Vector 44 Occ=0.000000D+00 E= 4.745391D-01
MO Center= -8.6D-01, 2.4D-01, -7.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.931213 3 C s 43 11.576663 2 C s
45 -7.410908 2 C py 16 5.253872 1 C py
101 4.944342 5 H s 74 -4.687604 3 C py
68 -4.663593 3 C s 44 4.267018 2 C px
10 -4.061450 1 C s 131 -4.045401 8 H s
Vector 45 Occ=0.000000D+00 E= 5.045819D-01
MO Center= -5.7D-01, 3.3D-01, -1.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.869336 1 C pz 110 1.227452 6 H s
10 -1.163698 1 C s 90 -1.030686 4 H s
17 -1.005037 1 C pz 43 0.976166 2 C s
111 -0.967788 6 H s 42 -0.942574 2 C pz
72 -0.938763 3 C s 46 0.871512 2 C pz
Vector 46 Occ=0.000000D+00 E= 5.097535D-01
MO Center= 2.2D-01, -1.2D-01, 9.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.532277 1 C s 43 -13.260860 2 C s
72 10.888299 3 C s 39 -5.347822 2 C s
14 5.271106 1 C s 6 -4.270418 1 C s
130 -2.840221 8 H s 27 -2.338941 1 C dyy
120 2.347130 7 H s 29 -2.226722 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.283857D-01
MO Center= 5.4D-01, -1.4D-01, 6.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.161344 2 C s 72 -1.155335 3 C s
13 1.025838 1 C pz 17 -0.751396 1 C pz
111 -0.691629 6 H s 91 0.667051 4 H s
46 0.620837 2 C pz 110 0.618255 6 H s
84 -0.592049 3 C dxz 90 -0.593596 4 H s
Vector 48 Occ=0.000000D+00 E= 5.393179D-01
MO Center= 2.8D-01, -5.9D-01, 7.2D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.266001 3 C s 68 -11.544157 3 C s
39 9.146110 2 C s 43 -8.093786 2 C s
10 -4.599228 1 C s 64 3.631142 3 C s
44 -3.582058 2 C px 14 -3.491514 1 C s
35 -3.047413 2 C s 121 2.627414 7 H s
Vector 49 Occ=0.000000D+00 E= 5.530592D-01
MO Center= 6.1D-01, 2.1D-02, 7.3D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.111437 2 C s 72 -13.174757 3 C s
10 7.179745 1 C s 68 -5.928584 3 C s
39 -3.878184 2 C s 14 -3.691719 1 C s
45 -3.687433 2 C py 140 3.649095 9 H s
74 -2.755845 3 C py 6 -2.377811 1 C s
Vector 50 Occ=0.000000D+00 E= 5.601150D-01
MO Center= -2.5D-02, -1.7D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.245830 1 C pz 91 2.119927 4 H s
90 -2.003765 4 H s 111 -1.745366 6 H s
110 1.514300 6 H s 14 1.370215 1 C s
71 1.322074 3 C pz 17 -0.898712 1 C pz
43 -0.790273 2 C s 44 0.750000 2 C px
Vector 51 Occ=0.000000D+00 E= 5.624341D-01
MO Center= -6.5D-01, 6.1D-01, -2.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.528050 1 C s 44 7.891436 2 C px
72 -7.762791 3 C s 10 5.496118 1 C s
39 4.364180 2 C s 68 4.326168 3 C s
15 3.937276 1 C px 43 -3.956760 2 C s
74 -3.256908 3 C py 110 -2.734120 6 H s
Vector 52 Occ=0.000000D+00 E= 5.861343D-01
MO Center= -6.1D-01, -5.8D-01, -1.1D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.636308 2 C s 72 -15.721800 3 C s
10 -10.239986 1 C s 45 -5.793204 2 C py
14 -5.745277 1 C s 68 5.117246 3 C s
100 4.474532 5 H s 39 -4.069263 2 C s
6 2.855208 1 C s 131 2.583095 8 H s
Vector 53 Occ=0.000000D+00 E= 5.993215D-01
MO Center= -5.1D-02, 1.8D-01, 3.3D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.194170 4 H s 13 2.142557 1 C pz
111 -2.105353 6 H s 71 -1.360263 3 C pz
42 1.297504 2 C pz 17 -1.184350 1 C pz
46 -1.184553 2 C pz 110 1.169602 6 H s
43 -1.121069 2 C s 75 1.072164 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.069405D-01
MO Center= -2.1D-01, 1.5D-01, -8.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.502378 2 C s 72 -18.945125 3 C s
39 -15.620668 2 C s 10 11.119048 1 C s
45 -5.874539 2 C py 14 -3.970769 1 C s
35 3.866873 2 C s 68 3.834408 3 C s
15 -3.472789 1 C px 11 3.440618 1 C px
Vector 55 Occ=0.000000D+00 E= 6.403824D-01
MO Center= 4.8D-01, 6.2D-02, 6.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.900323 1 C pz 90 -1.267581 4 H s
42 -1.114458 2 C pz 110 1.008555 6 H s
10 0.657808 1 C s 39 -0.612459 2 C s
46 0.596906 2 C pz 72 -0.570437 3 C s
43 0.504161 2 C s 71 0.465658 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.754923D-01
MO Center= 5.1D-01, -9.6D-02, 4.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.277182 2 C pz 13 1.261623 1 C pz
28 0.686875 1 C dyz 109 0.594188 6 H s
46 0.587352 2 C pz 89 -0.584949 4 H s
127 0.531073 7 H pz 44 -0.473933 2 C px
57 0.468544 2 C dyz 38 0.430414 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.879615D-01
MO Center= 8.3D-01, -2.5D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.280302 1 C s 43 -16.255347 2 C s
44 11.191596 2 C px 73 -9.157383 3 C px
45 8.828624 2 C py 72 8.321135 3 C s
120 -6.487698 7 H s 121 -5.929001 7 H s
130 -5.825613 8 H s 131 -4.570203 8 H s
Vector 58 Occ=0.000000D+00 E= 7.051091D-01
MO Center= -9.0D-01, 2.3D-01, -8.6D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.433161 1 C s 10 -9.996768 1 C s
43 -8.501575 2 C s 72 -8.137501 3 C s
44 5.168012 2 C px 15 4.599966 1 C px
40 -4.471414 2 C px 11 -4.028855 1 C px
39 3.943098 2 C s 45 -3.738430 2 C py
Vector 59 Occ=0.000000D+00 E= 7.249368D-01
MO Center= 7.3D-01, -2.0D-01, 8.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.944750 3 C s 43 22.924396 2 C s
39 -15.777431 2 C s 68 15.580913 3 C s
45 -7.681166 2 C py 74 -6.899267 3 C py
41 6.735004 2 C py 70 6.634235 3 C py
44 5.859059 2 C px 40 -5.293955 2 C px
Vector 60 Occ=0.000000D+00 E= 7.805237D-01
MO Center= -1.7D-01, 3.6D-01, -3.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.178513 1 C s 72 -4.603587 3 C s
41 3.968522 2 C py 43 -3.234862 2 C s
45 -3.002518 2 C py 68 2.994466 3 C s
119 -2.351735 7 H s 12 -2.087169 1 C py
121 1.901066 7 H s 44 1.749556 2 C px
Vector 61 Occ=0.000000D+00 E= 8.019871D-01
MO Center= 2.9D-01, -2.6D-01, 3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.712332 2 C s 10 -5.137431 1 C s
69 4.289483 3 C px 40 -3.919587 2 C px
43 -3.883468 2 C s 72 3.873219 3 C s
68 -3.767119 3 C s 41 -3.520734 2 C py
73 -2.874494 3 C px 45 2.246858 2 C py
Vector 62 Occ=0.000000D+00 E= 8.577822D-01
MO Center= -1.4D+00, 3.7D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
116 -0.701948 6 H py 107 0.680413 5 H pz
96 0.646599 4 H py 42 -0.407074 2 C pz
97 -0.380396 4 H pz 86 0.375057 3 C dyz
84 -0.329272 3 C dxz 117 -0.324719 6 H pz
13 0.226875 1 C pz 71 0.217952 3 C pz
Vector 63 Occ=0.000000D+00 E= 9.138236D-01
MO Center= 1.0D+00, -9.4D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.274861 1 C s 69 3.694862 3 C px
40 -3.659435 2 C px 43 -3.483764 2 C s
44 2.935741 2 C px 70 2.228365 3 C py
72 -1.894514 3 C s 139 -1.793206 9 H s
39 1.728924 2 C s 11 -1.534513 1 C px
Vector 64 Occ=0.000000D+00 E= 9.322362D-01
MO Center= 1.2D-01, 9.8D-02, 1.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.291009 2 C pz 10 1.266260 1 C s
71 -1.121010 3 C pz 72 1.033948 3 C s
86 -0.894872 3 C dyz 147 0.822232 9 H pz
40 0.739779 2 C px 57 -0.590034 2 C dyz
55 -0.555709 2 C dxz 17 0.548035 1 C pz
Vector 65 Occ=0.000000D+00 E= 9.416361D-01
MO Center= 2.8D-01, -2.1D-02, 2.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.427767 1 C s 72 6.299112 3 C s
40 5.691526 2 C px 39 -5.101463 2 C s
11 3.129835 1 C px 45 3.140012 2 C py
14 -1.996229 1 C s 120 -1.761252 7 H s
43 -1.569944 2 C s 69 -1.487919 3 C px
Vector 66 Occ=0.000000D+00 E= 1.005355D+00
MO Center= 2.8D-01, -3.4D-01, 5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.390934 1 C dyz 109 1.036961 6 H s
89 -0.954479 4 H s 71 0.925417 3 C pz
137 -0.900702 8 H pz 13 0.880365 1 C pz
26 -0.761346 1 C dxz 147 -0.735718 9 H pz
86 -0.725496 3 C dyz 57 0.659201 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013291D+00
MO Center= 4.4D-01, 1.6D-01, 3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.668921 2 C pz 71 -1.198756 3 C pz
127 -1.199006 7 H pz 137 0.851002 8 H pz
13 -0.762688 1 C pz 84 0.630571 3 C dxz
26 -0.595350 1 C dxz 28 0.463798 1 C dyz
57 0.433657 2 C dyz 90 0.431207 4 H s
Vector 68 Occ=0.000000D+00 E= 1.056180D+00
MO Center= -6.4D-02, -2.4D-02, -4.6D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.287704 2 C s 10 -8.388933 1 C s
41 -4.504596 2 C py 35 -3.786257 2 C s
43 -2.955507 2 C s 6 2.667191 1 C s
68 -2.538115 3 C s 58 -2.421669 2 C dzz
72 2.185231 3 C s 27 2.143356 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.098213D+00
MO Center= -7.2D-01, 1.7D-02, -7.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.198750 2 C s 72 -6.584391 3 C s
14 -4.136024 1 C s 39 -3.867145 2 C s
45 -3.860542 2 C py 12 -3.317159 1 C py
68 -2.479677 3 C s 16 2.421243 1 C py
41 2.223907 2 C py 101 2.214664 5 H s
Vector 70 Occ=0.000000D+00 E= 1.105958D+00
MO Center= -2.6D-01, -1.6D-01, -1.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.664334 1 C pz 89 -1.835666 4 H s
43 -1.826107 2 C s 109 1.698131 6 H s
28 1.541798 1 C dyz 86 1.433978 3 C dyz
42 -1.375002 2 C pz 72 1.331265 3 C s
84 -1.305308 3 C dxz 14 1.105838 1 C s
Vector 71 Occ=0.000000D+00 E= 1.136591D+00
MO Center= 4.7D-02, -2.2D-01, 2.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.494797 1 C s 43 -5.862700 2 C s
68 4.404255 3 C s 70 3.764560 3 C py
40 -3.677827 2 C px 41 2.940217 2 C py
44 2.795577 2 C px 35 -2.445212 2 C s
12 -2.295139 1 C py 15 1.833480 1 C px
Vector 72 Occ=0.000000D+00 E= 1.163818D+00
MO Center= -3.2D-01, -8.1D-02, -8.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.632400 1 C pz 43 1.501643 2 C s
84 1.482013 3 C dxz 26 1.226624 1 C dxz
72 -1.120551 3 C s 55 1.024181 2 C dxz
90 -0.983618 4 H s 11 -0.922599 1 C px
110 0.903410 6 H s 42 -0.811741 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.177140D+00
MO Center= -8.7D-01, 2.3D-01, -5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.419843 2 C s 10 5.024192 1 C s
72 4.937782 3 C s 11 3.907306 1 C px
35 -2.614878 2 C s 64 2.388301 3 C s
56 -2.317295 2 C dyy 41 1.749212 2 C py
53 -1.677308 2 C dxx 14 1.667883 1 C s
Vector 74 Occ=0.000000D+00 E= 1.197538D+00
MO Center= -3.2D-01, 1.4D-01, -3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.823203 1 C s 68 4.218954 3 C s
39 -3.684602 2 C s 12 -2.837096 1 C py
45 2.202221 2 C py 64 -2.135608 3 C s
72 1.943575 3 C s 82 -1.927478 3 C dxx
120 -1.891315 7 H s 6 -1.708268 1 C s
Vector 75 Occ=0.000000D+00 E= 1.242349D+00
MO Center= -2.0D-01, 9.2D-02, -6.5D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.864242 3 C s 39 -2.176830 2 C s
86 -1.872968 3 C dyz 64 -1.848666 3 C s
13 1.627511 1 C pz 85 -1.387672 3 C dyy
69 -1.372020 3 C px 26 -1.356327 1 C dxz
89 -1.360070 4 H s 57 -1.326162 2 C dyz
Vector 76 Occ=0.000000D+00 E= 1.246270D+00
MO Center= 1.8D-01, 5.7D-02, -1.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.325127 3 C s 64 -3.812208 3 C s
39 -3.725333 2 C s 69 -2.985002 3 C px
85 -2.541559 3 C dyy 87 -2.541478 3 C dzz
82 -2.372420 3 C dxx 41 2.299067 2 C py
29 1.899773 1 C dzz 10 -1.826135 1 C s
Vector 77 Occ=0.000000D+00 E= 1.296966D+00
MO Center= 4.2D-01, 7.2D-02, 4.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.741199 2 C s 68 -3.812568 3 C s
72 3.642245 3 C s 43 -3.158090 2 C s
11 2.134778 1 C px 35 -2.076461 2 C s
53 -1.850905 2 C dxx 70 -1.829641 3 C py
73 -1.650003 3 C px 69 1.615703 3 C px
Vector 78 Occ=0.000000D+00 E= 1.300157D+00
MO Center= -4.2D-01, 5.7D-01, -8.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.376879 1 C s 68 -9.840606 3 C s
72 9.777321 3 C s 40 7.934826 2 C px
43 -7.429384 2 C s 70 -3.404370 3 C py
11 3.276740 1 C px 41 -3.211145 2 C py
45 2.690412 2 C py 29 -2.307477 1 C dzz
Vector 79 Occ=0.000000D+00 E= 1.385558D+00
MO Center= -1.1D-02, 1.3D-02, 8.4D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.305078 2 C s 43 -17.915896 2 C s
72 13.679946 3 C s 68 -7.947276 3 C s
41 -4.308821 2 C py 35 -4.142620 2 C s
58 -3.689678 2 C dzz 45 3.330020 2 C py
56 -3.046297 2 C dyy 74 2.933177 3 C py
Vector 80 Occ=0.000000D+00 E= 1.392637D+00
MO Center= -5.4D-01, 4.9D-01, -9.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.636597 1 C pz 57 1.843896 2 C dyz
110 1.791579 6 H s 90 -1.768168 4 H s
89 -1.611555 4 H s 109 1.605117 6 H s
84 -1.595536 3 C dxz 9 1.405761 1 C pz
117 1.103891 6 H pz 55 1.079803 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412375D+00
MO Center= -4.7D-01, 1.7D-01, -5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.182318 3 C s 43 -4.317109 2 C s
10 -3.145801 1 C s 99 -2.963934 5 H s
27 2.805240 1 C dyy 44 -2.741132 2 C px
6 2.491805 1 C s 12 -2.284862 1 C py
74 2.285675 3 C py 24 2.250512 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.424517D+00
MO Center= 3.6D-01, 1.3D-01, 2.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.279458 3 C s 72 -5.270326 3 C s
43 4.715280 2 C s 70 3.991810 3 C py
41 3.803873 2 C py 39 -3.063274 2 C s
10 -2.546464 1 C s 83 -2.292946 3 C dxy
129 2.233403 8 H s 40 -1.992053 2 C px
Vector 83 Occ=0.000000D+00 E= 1.445085D+00
MO Center= -8.1D-01, 9.9D-02, -8.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.364356 1 C dyz 89 -2.368063 4 H s
109 2.373844 6 H s 57 -2.355282 2 C dyz
13 1.878782 1 C pz 55 1.416011 2 C dxz
86 -1.348873 3 C dyz 9 1.131960 1 C pz
107 1.092919 5 H pz 26 1.022409 1 C dxz
Vector 84 Occ=0.000000D+00 E= 1.451192D+00
MO Center= -3.4D-01, -3.0D-01, -1.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.406809 1 C s 39 -6.899246 2 C s
72 -5.290434 3 C s 29 -4.698272 1 C dzz
43 4.544787 2 C s 6 -4.085812 1 C s
68 3.464953 3 C s 24 -3.414644 1 C dxx
44 2.572649 2 C px 109 2.309847 6 H s
Vector 85 Occ=0.000000D+00 E= 1.478540D+00
MO Center= 5.3D-01, -4.2D-01, 9.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.493817 3 C s 10 8.976889 1 C s
72 -7.036239 3 C s 39 -6.220617 2 C s
85 -4.759100 3 C dyy 64 -4.158917 3 C s
35 3.607946 2 C s 6 -3.495349 1 C s
27 -3.092787 1 C dyy 82 -3.021502 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.512585D+00
MO Center= 5.7D-01, -1.0D+00, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.558085 1 C s 68 7.254368 3 C s
43 -6.755532 2 C s 44 6.191974 2 C px
130 -3.918893 8 H s 10 3.462194 1 C s
73 -3.406159 3 C px 39 -3.183662 2 C s
45 3.161786 2 C py 121 -2.952168 7 H s
Vector 87 Occ=0.000000D+00 E= 1.526389D+00
MO Center= -2.6D-01, 2.9D-01, -3.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.267221 1 C dxz 89 2.767677 4 H s
55 2.701056 2 C dxz 109 -2.287813 6 H s
39 -1.912913 2 C s 13 -1.766119 1 C pz
84 -1.424601 3 C dxz 86 -1.355062 3 C dyz
9 -1.295889 1 C pz 97 -1.255184 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.529357D+00
MO Center= 9.0D-01, 2.2D-01, 5.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.990132 2 C s 43 -9.349753 2 C s
14 6.786187 1 C s 72 5.724853 3 C s
45 5.197465 2 C py 73 -4.790602 3 C px
44 4.291002 2 C px 120 -4.258426 7 H s
140 2.951110 9 H s 121 -2.898118 7 H s
Vector 89 Occ=0.000000D+00 E= 1.554810D+00
MO Center= -4.8D-01, -5.5D-03, -4.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.063292 2 C s 10 8.563665 1 C s
14 8.168444 1 C s 72 5.194388 3 C s
39 3.814919 2 C s 68 -3.051916 3 C s
100 -2.706287 5 H s 45 2.609755 2 C py
129 2.597945 8 H s 24 -2.524416 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.593592D+00
MO Center= -9.6D-01, 2.0D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.304661 1 C s 72 -7.735423 3 C s
6 6.183543 1 C s 27 3.963541 1 C dyy
29 3.672613 1 C dzz 109 -3.374725 6 H s
10 -3.185109 1 C s 89 -3.173663 4 H s
11 -3.044975 1 C px 45 -2.879376 2 C py
Vector 91 Occ=0.000000D+00 E= 1.722194D+00
MO Center= -2.4D-01, 5.0D-01, -6.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.313335 2 C s 14 5.258240 1 C s
54 5.153862 2 C dxy 25 4.432272 1 C dxy
39 4.088899 2 C s 10 -3.901077 1 C s
99 -3.359286 5 H s 56 -2.893390 2 C dyy
6 2.876205 1 C s 64 2.716456 3 C s
Vector 92 Occ=0.000000D+00 E= 1.853767D+00
MO Center= 1.8D-01, 1.8D-02, 1.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.657159 7 H s 56 -6.978074 2 C dyy
82 6.592080 3 C dxx 139 -6.440451 9 H s
10 -6.369045 1 C s 54 -5.518194 2 C dxy
35 -3.837653 2 C s 72 -3.692003 3 C s
43 3.441759 2 C s 64 2.829771 3 C s
Vector 93 Occ=0.000000D+00 E= 1.998702D+00
MO Center= 4.1D-01, -2.0D-02, 4.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.630826 1 C s 53 -6.603839 2 C dxx
64 6.538519 3 C s 129 -6.365239 8 H s
6 6.035053 1 C s 85 5.954545 3 C dyy
43 -5.729326 2 C s 10 -5.688219 1 C s
82 5.391017 3 C dxx 35 -4.711722 2 C s
Vector 94 Occ=0.000000D+00 E= 2.573337D+00
MO Center= -9.6D-01, 4.2D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.460218 6 H s 89 2.433830 4 H s
13 -1.636822 1 C pz 17 1.132108 1 C pz
88 -0.993021 4 H s 108 0.987179 6 H s
111 0.854498 6 H s 91 -0.839848 4 H s
9 -0.774357 1 C pz 117 -0.683804 6 H pz
Vector 95 Occ=0.000000D+00 E= 2.689277D+00
MO Center= -1.0D+00, -1.9D-01, -8.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.689673 2 C s 99 3.821490 5 H s
10 -3.443489 1 C s 68 -3.431175 3 C s
139 -2.876176 9 H s 82 2.363844 3 C dxx
12 2.285623 1 C py 35 -2.032848 2 C s
64 1.989227 3 C s 56 -1.920426 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.741282D+00
MO Center= 5.3D-01, 5.5D-02, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.315867 7 H s 39 3.384987 2 C s
129 -3.385206 8 H s 35 -2.943090 2 C s
56 -2.761975 2 C dyy 68 -2.463220 3 C s
72 2.238546 3 C s 64 2.218679 3 C s
41 -2.132082 2 C py 6 1.961250 1 C s
Vector 97 Occ=0.000000D+00 E= 2.758938D+00
MO Center= 3.4D-01, 6.8D-02, 3.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.412402 4 H s 109 -1.391077 6 H s
38 -1.098913 2 C pz 67 -0.977059 3 C pz
13 -0.899192 1 C pz 34 0.897809 2 C pz
26 0.794376 1 C dxz 63 0.793032 3 C pz
42 0.664675 2 C pz 9 -0.632550 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.811210D+00
MO Center= 4.9D-01, -2.6D-01, 6.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.404961 3 C s 139 3.522983 9 H s
14 -3.378604 1 C s 129 3.259198 8 H s
43 -2.774990 2 C s 68 -2.433160 3 C s
45 2.137288 2 C py 109 -2.125413 6 H s
89 -2.097070 4 H s 39 1.868770 2 C s
Vector 99 Occ=0.000000D+00 E= 2.899398D+00
MO Center= 7.2D-01, -3.2D-01, 9.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.291534 2 C pz 67 -1.242050 3 C pz
63 0.883062 3 C pz 34 -0.864445 2 C pz
86 -0.740842 3 C dyz 84 0.565608 3 C dxz
57 -0.535469 2 C dyz 26 -0.531679 1 C dxz
80 0.404162 3 C dyz 71 0.364039 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940940D+00
MO Center= 6.4D-01, -4.0D-01, 9.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.925310 9 H s 69 -2.980562 3 C px
6 -2.660987 1 C s 39 -2.542049 2 C s
99 2.481540 5 H s 53 2.115742 2 C dxx
35 2.025582 2 C s 119 -1.938554 7 H s
64 -1.864863 3 C s 40 1.826343 2 C px
Vector 101 Occ=0.000000D+00 E= 3.051464D+00
MO Center= -2.9D-01, 6.4D-02, -4.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.086253 1 C s 43 -4.740365 2 C s
129 3.866111 8 H s 64 -3.810910 3 C s
6 -3.372797 1 C s 109 3.376354 6 H s
89 3.273266 4 H s 85 -3.021303 3 C dyy
99 2.820056 5 H s 82 -2.624826 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.114583D+00
MO Center= -2.2D-01, 2.3D-01, -3.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.789734 4 H s 109 -1.701156 6 H s
13 -1.423956 1 C pz 51 0.840950 2 C dyz
28 -0.818742 1 C dyz 78 0.783648 3 C dxz
9 -0.708057 1 C pz 57 -0.638435 2 C dyz
22 0.608827 1 C dyz 88 -0.515754 4 H s
Vector 103 Occ=0.000000D+00 E= 3.153311D+00
MO Center= -3.2D-01, 6.3D-02, -3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.053474 1 C s 89 -1.861302 4 H s
109 -1.832414 6 H s 119 -1.812598 7 H s
40 1.494340 2 C px 35 1.395153 2 C s
53 1.401277 2 C dxx 39 -1.278737 2 C s
12 1.183090 1 C py 70 -1.088010 3 C py
Vector 104 Occ=0.000000D+00 E= 3.162151D+00
MO Center= 6.7D-01, -4.6D-01, 1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.242683 3 C dyz 26 1.075096 1 C dxz
13 -0.885868 1 C pz 89 0.883597 4 H s
49 0.851869 2 C dxz 109 -0.797139 6 H s
86 -0.712423 3 C dyz 78 0.696500 3 C dxz
84 -0.545161 3 C dxz 9 -0.490062 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.173764D+00
MO Center= 3.9D-01, -2.3D-01, 5.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.375914 3 C s 43 2.142505 2 C s
68 -2.080524 3 C s 139 -1.938508 9 H s
82 1.898732 3 C dxx 54 1.631102 2 C dxy
72 -1.436094 3 C s 39 -1.397648 2 C s
83 1.228772 3 C dxy 87 1.118964 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.211718D+00
MO Center= -5.8D-02, 1.4D-01, -4.9D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.313971 1 C s 40 3.342459 2 C px
119 -2.404202 7 H s 99 -2.012343 5 H s
41 1.844933 2 C py 70 -1.816946 3 C py
14 -1.642741 1 C s 11 1.422085 1 C px
43 1.412477 2 C s 69 -1.379855 3 C px
Vector 107 Occ=0.000000D+00 E= 3.222579D+00
MO Center= -4.3D-01, 1.5D-01, -4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.256257 1 C dxz 28 -1.093109 1 C dyz
109 -0.997503 6 H s 20 -0.958463 1 C dxz
89 0.948207 4 H s 78 -0.852457 3 C dxz
57 0.796514 2 C dyz 22 0.603420 1 C dyz
51 -0.575051 2 C dyz 68 -0.576965 3 C s
Vector 108 Occ=0.000000D+00 E= 3.238943D+00
MO Center= -9.7D-02, -9.1D-02, -2.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.629972 3 C s 43 -2.699313 2 C s
41 2.284134 2 C py 69 -1.886866 3 C px
25 -1.858596 1 C dxy 72 1.755985 3 C s
10 1.611150 1 C s 14 1.566890 1 C s
39 -1.531887 2 C s 83 -1.519188 3 C dxy
Vector 109 Occ=0.000000D+00 E= 3.391931D+00
MO Center= 4.3D-01, -2.6D-01, 5.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.988036 1 C s 40 4.938356 2 C px
72 4.734020 3 C s 39 -2.944303 2 C s
43 -2.823956 2 C s 11 2.749859 1 C px
45 2.383953 2 C py 68 -2.330546 3 C s
70 -1.813351 3 C py 119 -1.775009 7 H s
Vector 110 Occ=0.000000D+00 E= 3.420270D+00
MO Center= -1.4D-01, 2.8D-01, -2.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.073782 2 C dyz 49 -1.059595 2 C dxz
9 1.014752 1 C pz 26 -0.946819 1 C dxz
28 -0.817993 1 C dyz 55 0.803086 2 C dxz
22 0.721134 1 C dyz 51 -0.723413 2 C dyz
84 -0.723366 3 C dxz 109 0.672135 6 H s
Vector 111 Occ=0.000000D+00 E= 3.440001D+00
MO Center= -5.5D-02, 2.2D-01, -2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.088635 3 C s 68 -4.050687 3 C s
43 -3.637055 2 C s 44 -2.705920 2 C px
89 2.595133 4 H s 41 -2.543044 2 C py
109 2.453792 6 H s 39 2.310364 2 C s
6 -2.196765 1 C s 74 1.937447 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482547D+00
MO Center= 2.3D-01, -3.2D-01, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.963796 9 H s 65 -1.967831 3 C px
64 -1.921563 3 C s 145 -1.696662 9 H px
82 -1.626428 3 C dxx 25 1.356615 1 C dxy
10 -1.307129 1 C s 14 -1.106458 1 C s
39 0.956713 2 C s 140 0.914314 9 H s
Vector 113 Occ=0.000000D+00 E= 3.525077D+00
MO Center= -3.9D-01, 2.3D-01, -5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.611577 1 C dxz 28 1.558563 1 C dyz
13 1.527795 1 C pz 55 1.521216 2 C dxz
42 -1.072007 2 C pz 20 -1.017802 1 C dxz
22 -0.967032 1 C dyz 109 0.785053 6 H s
89 -0.729961 4 H s 84 -0.721311 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.538937D+00
MO Center= -1.9D-01, 2.4D-02, -2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.519879 5 H s 129 -3.315127 8 H s
64 3.059926 3 C s 85 2.281197 3 C dyy
68 -2.134299 3 C s 8 1.968980 1 C py
139 -1.878023 9 H s 12 1.850775 1 C py
6 -1.819762 1 C s 27 -1.686530 1 C dyy
Vector 115 Occ=0.000000D+00 E= 3.593385D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -3.409022 4 H s 9 3.364470 1 C pz
109 3.203826 6 H s 28 2.614158 1 C dyz
13 2.446365 1 C pz 26 -1.458366 1 C dxz
5 -1.310724 1 C pz 117 1.194947 6 H pz
97 1.038482 4 H pz 90 -0.901746 4 H s
Vector 116 Occ=0.000000D+00 E= 3.605079D+00
MO Center= 9.5D-02, -9.1D-03, 2.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.930148 2 C s 43 -2.601564 2 C s
119 -2.227944 7 H s 53 2.062083 2 C dxx
11 -1.969953 1 C px 66 -1.874874 3 C py
35 1.772733 2 C s 14 1.741365 1 C s
99 -1.626620 5 H s 10 -1.470954 1 C s
Vector 117 Occ=0.000000D+00 E= 3.665130D+00
MO Center= -1.1D-01, -1.3D-02, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.976811 2 C s 43 -4.754630 2 C s
64 -4.381213 3 C s 129 4.135942 8 H s
85 -3.569016 3 C dyy 53 3.146359 2 C dxx
139 3.078610 9 H s 82 -2.981836 3 C dxx
99 2.537021 5 H s 14 2.493229 1 C s
Vector 118 Occ=0.000000D+00 E= 3.675421D+00
MO Center= 4.4D-01, -8.2D-02, 4.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.361151 2 C dxz 57 -1.310023 2 C dyz
51 1.098042 2 C dyz 49 -1.086731 2 C dxz
86 -1.033988 3 C dyz 80 0.893366 3 C dyz
71 -0.759567 3 C pz 28 0.755311 1 C dyz
26 0.737617 1 C dxz 42 0.527169 2 C pz
Vector 119 Occ=0.000000D+00 E= 3.745880D+00
MO Center= 1.9D-01, 6.7D-02, 5.3D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.662647 2 C dxy 83 -3.382995 3 C dxy
72 -2.759188 3 C s 14 2.374586 1 C s
37 2.295457 2 C py 66 2.175355 3 C py
119 -2.093292 7 H s 129 2.064367 8 H s
25 1.763555 1 C dxy 68 1.750136 3 C s
Vector 120 Occ=0.000000D+00 E= 3.800408D+00
MO Center= -1.4D+00, 3.4D-01, -1.7D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.696405 5 H pz 113 -0.643263 6 H py
139 0.598012 9 H s 93 0.589064 4 H py
107 -0.528629 5 H pz 96 -0.521914 4 H py
57 0.450524 2 C dyz 116 0.452013 6 H py
14 0.442790 1 C s 83 -0.443596 3 C dxy
Vector 121 Occ=0.000000D+00 E= 3.816832D+00
MO Center= 1.9D-02, -1.4D-01, 3.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.679248 8 H s 14 2.430027 1 C s
139 2.275937 9 H s 44 2.262837 2 C px
6 -2.221974 1 C s 40 -2.123206 2 C px
29 -2.072515 1 C dzz 83 -2.027362 3 C dxy
56 -1.980151 2 C dyy 53 1.549327 2 C dxx
Vector 122 Occ=0.000000D+00 E= 3.830012D+00
MO Center= 3.8D-01, -2.7D-01, 5.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.722546 7 H s 139 -4.526889 9 H s
82 4.139307 3 C dxx 54 -3.623264 2 C dxy
56 -3.285362 2 C dyy 65 2.289462 3 C px
37 -1.919016 2 C py 68 -1.855410 3 C s
35 -1.836591 2 C s 64 1.566425 3 C s
Vector 123 Occ=0.000000D+00 E= 3.935036D+00
MO Center= 7.9D-01, 4.3D-02, 8.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.703933 7 H pz 55 0.676077 2 C dxz
144 0.655798 9 H pz 127 -0.571324 7 H pz
134 0.517310 8 H pz 49 -0.505397 2 C dxz
86 -0.472205 3 C dyz 137 -0.459767 8 H pz
147 -0.461276 9 H pz 80 0.374244 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.946443D+00
MO Center= -9.1D-01, 1.5D-01, -8.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.907647 1 C dxz 9 -0.675909 1 C pz
112 -0.660125 6 H px 92 0.620869 4 H px
134 0.603649 8 H pz 20 -0.577923 1 C dxz
89 0.518776 4 H s 97 -0.489118 4 H pz
115 0.486545 6 H px 137 -0.483334 8 H pz
Vector 125 Occ=0.000000D+00 E= 3.995327D+00
MO Center= 1.4D+00, -4.6D-01, 2.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.938621 3 C dxz 144 -0.931003 9 H pz
78 0.908192 3 C dxz 147 0.829627 9 H pz
55 0.458088 2 C dxz 57 0.416546 2 C dyz
86 -0.410094 3 C dyz 127 -0.387028 7 H pz
124 0.378212 7 H pz 51 -0.331444 2 C dyz
Vector 126 Occ=0.000000D+00 E= 3.997491D+00
MO Center= 6.4D-01, -5.1D-01, 8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.546875 2 C s 14 -2.052808 1 C s
10 -1.224112 1 C s 56 0.986779 2 C dyy
53 -0.912468 2 C dxx 143 -0.852653 9 H py
12 0.841225 1 C py 72 -0.810332 3 C s
100 0.793891 5 H s 119 -0.724200 7 H s
Vector 127 Occ=0.000000D+00 E= 4.012514D+00
MO Center= -4.8D-01, 3.2D-01, -6.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.888832 3 C s 43 -2.892822 2 C s
45 2.007106 2 C py 10 1.829414 1 C s
68 -1.834219 3 C s 54 -1.700004 2 C dxy
40 1.574903 2 C px 39 1.351952 2 C s
56 -1.342266 2 C dyy 73 -1.260322 3 C px
Vector 128 Occ=0.000000D+00 E= 4.018896D+00
MO Center= 3.5D-01, -4.2D-02, 1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.786184 2 C dyz 124 0.730244 7 H pz
134 -0.730432 8 H pz 127 -0.663298 7 H pz
43 0.642934 2 C s 51 -0.644522 2 C dyz
72 -0.622900 3 C s 137 0.609578 8 H pz
86 0.540213 3 C dyz 80 -0.508380 3 C dyz
Vector 129 Occ=0.000000D+00 E= 4.049877D+00
MO Center= -6.0D-01, 2.3D-01, -6.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.496410 1 C s 72 -3.435588 3 C s
39 -2.996742 2 C s 68 1.560420 3 C s
129 -1.469936 8 H s 36 -1.348063 2 C px
7 -1.249746 1 C px 119 1.241861 7 H s
44 1.229829 2 C px 99 -1.223924 5 H s
Vector 130 Occ=0.000000D+00 E= 4.116443D+00
MO Center= -1.3D+00, 4.9D-02, -2.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.966759 1 C dyz 13 0.918946 1 C pz
104 0.912273 5 H pz 107 -0.889014 5 H pz
22 0.650846 1 C dyz 9 -0.566069 1 C pz
20 0.527206 1 C dxz 26 -0.506019 1 C dxz
113 0.499483 6 H py 42 -0.426049 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.130898D+00
MO Center= -1.3D+00, 7.3D-01, -8.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.828481 2 C s 10 -1.269134 1 C s
12 1.188445 1 C py 41 -0.856977 2 C py
27 0.838892 1 C dyy 119 0.818337 7 H s
54 -0.784015 2 C dxy 68 -0.759784 3 C s
96 -0.734303 4 H py 93 0.715590 4 H py
Vector 132 Occ=0.000000D+00 E= 4.147382D+00
MO Center= -2.5D-01, -1.7D-01, -1.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.676047 2 C s 119 3.442866 7 H s
43 -3.411321 2 C s 56 -2.937949 2 C dyy
14 2.827000 1 C s 10 -2.799899 1 C s
35 -2.529371 2 C s 72 1.979595 3 C s
82 1.982500 3 C dxx 54 -1.904144 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.203514D+00
MO Center= 5.4D-01, -4.8D-01, 9.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.792586 3 C s 39 -3.369588 2 C s
72 -3.227223 3 C s 43 2.891781 2 C s
64 -1.882375 3 C s 70 1.845105 3 C py
10 -1.820604 1 C s 40 -1.719685 2 C px
35 1.467756 2 C s 41 1.454329 2 C py
Vector 134 Occ=0.000000D+00 E= 4.269203D+00
MO Center= -3.8D-01, 6.5D-01, -8.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.440033 3 C s 39 -3.031666 2 C s
41 2.257574 2 C py 14 1.932136 1 C s
53 1.879730 2 C dxx 72 -1.798739 3 C s
85 -1.589880 3 C dyy 10 1.306669 1 C s
129 1.261452 8 H s 54 -1.245688 2 C dxy
Vector 135 Occ=0.000000D+00 E= 4.444075D+00
MO Center= 4.8D-03, 4.5D-02, -3.3D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.663858 1 C s 39 3.190407 2 C s
139 2.769167 9 H s 43 -2.551132 2 C s
68 -2.293002 3 C s 119 -2.177168 7 H s
82 -2.106251 3 C dxx 129 1.802932 8 H s
54 1.358633 2 C dxy 64 -1.313823 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643350D+00
MO Center= 7.3D-01, -3.4D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.324054 1 C s 43 -3.694934 2 C s
129 -2.454139 8 H s 85 2.024110 3 C dyy
53 -2.012676 2 C dxx 68 1.933122 3 C s
44 1.920924 2 C px 35 -1.898637 2 C s
139 -1.866605 9 H s 6 1.741927 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913805D+00
MO Center= 5.6D-02, 3.5D-01, -1.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.264142 1 C s 53 -2.188927 2 C dxx
10 -1.921326 1 C s 139 -1.899129 9 H s
24 1.750930 1 C dxx 7 1.671282 1 C px
36 1.540276 2 C px 29 1.410095 1 C dzz
64 1.411825 3 C s 82 1.415579 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.058649D+00
MO Center= -6.1D-01, 3.0D-02, 5.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.252753 2 C px 14 1.208776 1 C s
9 -1.062195 1 C pz 22 -0.861973 1 C dyz
73 -0.807423 3 C px 89 0.781747 4 H s
66 0.774196 3 C py 130 -0.751887 8 H s
74 -0.697788 3 C py 20 0.662389 1 C dxz
Vector 139 Occ=0.000000D+00 E= 5.064274D+00
MO Center= -4.6D-01, -6.4D-02, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.327396 1 C s 44 1.329680 2 C px
9 1.016406 1 C pz 73 -0.925801 3 C px
66 0.859162 3 C py 130 -0.820323 8 H s
22 0.803899 1 C dyz 109 0.772467 6 H s
74 -0.723822 3 C py 20 -0.693696 1 C dxz
Vector 140 Occ=0.000000D+00 E= 5.182969D+00
MO Center= 3.1D-01, -9.9D-02, 2.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.117670 2 C s 54 -2.896402 2 C dxy
37 -2.620260 2 C py 72 -2.429460 3 C s
66 -2.386659 3 C py 119 2.283712 7 H s
83 1.799304 3 C dxy 139 -1.692147 9 H s
39 -1.554636 2 C s 65 1.478075 3 C px
Vector 141 Occ=0.000000D+00 E= 5.220726D+00
MO Center= -2.5D-01, -3.1D-02, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.637902 2 C dyy 119 -2.246104 7 H s
82 -2.081362 3 C dxx 54 1.939438 2 C dxy
35 1.717758 2 C s 72 1.477467 3 C s
64 -1.450300 3 C s 45 1.372486 2 C py
43 -1.338845 2 C s 8 1.318157 1 C py
Vector 142 Occ=0.000000D+00 E= 8.655005D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.422016 2 C s 64 -5.375029 3 C s
39 -4.760878 2 C s 35 -4.432651 2 C s
68 -3.490686 3 C s 14 -2.791229 1 C s
72 -2.432371 3 C s 76 2.297191 3 C dxx
79 2.267979 3 C dyy 81 2.273361 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812725D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.158935 1 C s 6 6.678497 1 C s
21 -3.166284 1 C dyy 23 -3.177892 1 C dzz
18 -3.132954 1 C dxx 27 -2.495355 1 C dyy
24 -2.392452 1 C dxx 29 -2.397906 1 C dzz
43 -2.243201 2 C s 14 1.874336 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948994D+00
MO Center= 6.3D-01, -1.6D-01, 7.2D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.758927 2 C s 68 -5.902747 3 C s
35 4.410228 2 C s 64 -4.262163 3 C s
43 -3.809444 2 C s 72 3.813393 3 C s
50 -2.318582 2 C dyy 52 -2.307631 2 C dzz
47 -2.273372 2 C dxx 79 2.194038 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465401D+01
MO Center= 6.9D-01, -2.7D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.255463 2 C s 64 -5.104159 3 C s
39 -4.985437 2 C s 68 -4.803430 3 C s
35 -3.390920 2 C s 14 -3.355786 1 C s
60 3.353178 3 C s 31 2.800372 2 C s
72 -2.243634 3 C s 76 2.010580 3 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532461D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.665950 1 C s 6 5.664398 1 C s
2 -4.368777 1 C s 39 -3.727019 2 C s
27 -2.756228 1 C dyy 23 -2.681841 1 C dzz
21 -2.664838 1 C dyy 18 -2.620974 1 C dxx
24 -2.603419 1 C dxx 29 -2.571289 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.562237D+01
MO Center= 5.8D-01, -1.2D-01, 6.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.768101 2 C s 68 -6.650856 3 C s
43 -5.569624 2 C s 72 4.925868 3 C s
35 4.165191 2 C s 64 -3.623795 3 C s
31 -3.343892 2 C s 60 3.000215 3 C s
53 -2.502467 2 C dxx 58 -2.255594 2 C dzz
center of mass
--------------
x = 0.05174424 y = -0.00203822 z = 0.00406190
moments of inertia (a.u.)
------------------
69.392014485634 59.510743868425 -19.215718402810
59.510743868425 165.265103795245 9.843129089631
-19.215718402810 9.843129089631 218.190061137803
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.135197 -0.067599 -0.067599 -0.000000
1 0 1 0 0.088364 0.044182 0.044182 0.000000
1 0 0 1 -0.013424 -0.006712 -0.006712 0.000000
2 2 0 0 -14.574955 -58.022735 -58.022735 101.470514
2 1 1 0 0.025945 17.743708 17.743708 -35.461471
2 1 0 1 0.186006 -5.909271 -5.909271 12.004549
2 0 2 0 -14.286219 -28.799362 -28.799362 43.312505
2 0 1 1 -0.155325 3.014667 3.014667 -6.184658
2 0 0 2 -16.347389 -11.780867 -11.780867 7.214346
Task times cpu: 17.4s wall: 17.6s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17375800 0.38289888 -0.14486183
2 C 6.0000 0.31664700 0.35293788 0.00434017
3 C 6.0000 1.05049300 -0.74320513 0.15594117
4 H 1.0000 -1.64782000 0.86138588 0.71513117
5 H 1.0000 -1.57889100 -0.63077113 -0.20134183
6 H 1.0000 -1.47509000 0.91894388 -1.04449583
7 H 1.0000 0.81612400 1.31711588 -0.00647683
8 H 1.0000 0.60071000 -1.72858913 0.17524217
9 H 1.0000 2.12467500 -0.69387513 0.26942417
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8727052271
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62067
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 113.41782
24 Torsion 3 2 1 5 -5.00217
25 Torsion 3 2 1 6 -125.51676
26 Torsion 4 1 2 7 -66.02415
27 Torsion 5 1 2 7 175.55586
28 Torsion 6 1 2 7 55.04127
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17375800 0.38289888 -0.14486183
C 0.31664700 0.35293788 0.00434017
C 1.05049300 -0.74320513 0.15594117
H -1.64782000 0.86138588 0.71513117
H -1.57889100 -0.63077113 -0.20134183
H -1.47509000 0.91894388 -1.04449583
H 0.81612400 1.31711588 -0.00647683
H 0.60071000 -1.72858913 0.17524217
H 2.12467500 -0.69387513 0.26942417
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 442.5
Time prior to 1st pass: 442.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9513870966 -1.89D+02 4.05D-04 8.16D-03 446.7
d= 0,ls=0.0,diis 2 -117.9528865698 -1.50D-03 5.36D-05 5.33D-05 450.9
d= 0,ls=0.0,diis 3 -117.9529018620 -1.53D-05 1.02D-05 1.44D-06 455.1
d= 0,ls=0.0,diis 4 -117.9529016945 1.67D-07 5.63D-06 2.95D-06 459.3
Total DFT energy = -117.952901694507
One electron energy = -297.158378566122
Coulomb energy = 126.841288905719
Exchange-Corr. energy = -18.508517261187
Nuclear repulsion energy = 70.872705227083
Numeric. integr. density = 23.999997356697
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017925D+01
MO Center= 3.2D-01, 3.5D-01, 4.4D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452869 2 C s
39 0.068652 2 C s 43 -0.057990 2 C s
72 0.035774 3 C s 35 0.029931 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016953D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452963 1 C s
10 0.059138 1 C s 6 0.035836 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016333D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564845 3 C s 60 0.452958 3 C s
68 0.057812 3 C s 64 0.036748 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911649D-01
MO Center= 8.2D-02, 6.0D-02, 3.8D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343722 2 C s 64 0.256719 3 C s
6 0.252310 1 C s 39 0.140076 2 C s
31 -0.128641 2 C s 68 0.098163 3 C s
60 -0.096807 3 C s 2 -0.093347 1 C s
30 -0.086633 2 C s 10 0.079448 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897370D-01
MO Center= -2.6D-01, 1.0D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342634 1 C s 64 -0.306720 3 C s
10 0.148624 1 C s 2 -0.126275 1 C s
68 -0.118679 3 C s 36 -0.112025 2 C px
60 0.110387 3 C s 1 -0.084248 1 C s
109 0.083571 6 H s 89 0.082117 4 H s
Vector 6 Occ=2.000000D+00 E=-5.580438D-01
MO Center= 3.8D-01, -7.9D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301102 2 C s 64 -0.232546 3 C s
119 0.140505 7 H s 39 0.132905 2 C s
6 -0.128808 1 C s 129 -0.116745 8 H s
66 0.115034 3 C py 118 0.114510 7 H s
68 -0.110545 3 C s 31 -0.101794 2 C s
Vector 7 Occ=2.000000D+00 E=-4.713018D-01
MO Center= 4.7D-01, -7.2D-02, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205747 3 C px 139 0.172666 9 H s
37 0.159025 2 C py 61 0.151984 3 C px
138 0.125824 9 H s 8 0.122826 1 C py
119 0.122505 7 H s 33 0.117610 2 C py
69 0.098411 3 C px 7 -0.093001 1 C px
Vector 8 Occ=2.000000D+00 E=-4.265008D-01
MO Center= 1.5D-02, -3.6D-01, 2.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225447 3 C py 129 -0.180133 8 H s
36 0.172231 2 C px 62 0.165730 3 C py
7 -0.161931 1 C px 99 0.124125 5 H s
128 -0.123969 8 H s 37 -0.123123 2 C py
32 0.120881 2 C px 70 0.117321 3 C py
Vector 9 Occ=2.000000D+00 E=-4.193650D-01
MO Center= -1.1D+00, 5.4D-01, -1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275062 1 C pz 89 0.199032 4 H s
5 0.196382 1 C pz 109 -0.186346 6 H s
13 0.164222 1 C pz 88 0.139816 4 H s
108 -0.131607 6 H s 38 0.099752 2 C pz
90 0.088669 4 H s 110 -0.084390 6 H s
Vector 10 Occ=2.000000D+00 E=-3.752088D-01
MO Center= -5.7D-01, 9.8D-02, -9.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.228983 1 C py 99 -0.183439 5 H s
4 0.164866 1 C py 65 -0.154703 3 C px
12 0.151832 1 C py 109 0.133088 6 H s
98 -0.125516 5 H s 37 -0.124406 2 C py
139 -0.120120 9 H s 61 -0.112676 3 C px
Vector 11 Occ=2.000000D+00 E=-3.498392D-01
MO Center= 3.3D-01, -4.6D-02, 3.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.177561 7 H s 7 0.176494 1 C px
36 -0.169896 2 C px 129 -0.144504 8 H s
139 0.135015 9 H s 118 -0.131649 7 H s
37 -0.129591 2 C py 3 0.122085 1 C px
65 0.119076 3 C px 32 -0.116605 2 C px
Vector 12 Occ=2.000000D+00 E=-2.635444D-01
MO Center= 5.3D-01, -1.7D-01, 7.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274363 3 C pz 38 0.253377 2 C pz
71 0.235597 3 C pz 42 0.210588 2 C pz
63 0.183178 3 C pz 34 0.167801 2 C pz
89 -0.098309 4 H s 109 0.087172 6 H s
90 -0.083566 4 H s 9 -0.077103 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.600866D-03
MO Center= -6.1D-01, 4.9D-01, -3.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.142554 1 C s 43 -3.704782 2 C s
72 2.453442 3 C s 44 1.829523 2 C px
121 -1.637736 7 H s 45 1.283272 2 C py
91 -1.045166 4 H s 131 -1.039576 8 H s
111 -1.002547 6 H s 101 -0.989845 5 H s
Vector 14 Occ=0.000000D+00 E= 4.031402D-04
MO Center= 5.6D-01, -3.2D-01, 5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.860374 2 C pz 75 -0.788072 3 C pz
72 -0.589058 3 C s 43 0.546552 2 C s
91 -0.496433 4 H s 42 0.424476 2 C pz
111 0.416064 6 H s 14 -0.363604 1 C s
71 -0.356823 3 C pz 38 0.275011 2 C pz
Vector 15 Occ=0.000000D+00 E= 1.550018D-02
MO Center= 5.0D-01, 3.2D-01, 2.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.053106 1 C s 121 2.245420 7 H s
43 -1.814628 2 C s 141 1.800884 9 H s
72 -1.666498 3 C s 101 -1.636199 5 H s
45 -0.864892 2 C py 91 -0.670131 4 H s
73 -0.629798 3 C px 111 -0.599221 6 H s
Vector 16 Occ=0.000000D+00 E= 1.749553D-02
MO Center= 4.9D-01, -1.0D+00, 7.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.915743 3 C s 43 -4.242720 2 C s
131 -2.541072 8 H s 141 -1.169006 9 H s
111 1.122452 6 H s 121 1.037899 7 H s
91 0.883690 4 H s 73 -0.501089 3 C px
15 0.481453 1 C px 45 0.443707 2 C py
Vector 17 Occ=0.000000D+00 E= 3.485664D-02
MO Center= -1.4D+00, 1.4D+00, 6.3D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.639928 4 H s 111 -3.309270 6 H s
43 -1.692558 2 C s 17 -1.640989 1 C pz
72 1.630918 3 C s 45 0.618064 2 C py
46 0.478264 2 C pz 73 -0.465237 3 C px
101 -0.376400 5 H s 14 0.284257 1 C s
Vector 18 Occ=0.000000D+00 E= 4.486994D-02
MO Center= 7.3D-01, -8.6D-02, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.700856 9 H s 121 5.329327 7 H s
131 4.364507 8 H s 73 3.821966 3 C px
45 -3.106186 2 C py 44 -2.886160 2 C px
74 2.275752 3 C py 43 -2.111639 2 C s
111 -1.601754 6 H s 91 -1.371245 4 H s
Vector 19 Occ=0.000000D+00 E= 5.605388D-02
MO Center= -9.2D-01, -1.1D+00, -1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.590604 5 H s 131 -4.086487 8 H s
72 -3.738087 3 C s 43 3.351525 2 C s
111 -2.328348 6 H s 141 2.190358 9 H s
16 2.056219 1 C py 91 -1.874859 4 H s
74 -1.778388 3 C py 44 1.660758 2 C px
Vector 20 Occ=0.000000D+00 E= 7.818659D-02
MO Center= -4.4D-01, 1.4D-01, -2.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.929183 2 C s 72 -10.968402 3 C s
14 -7.769115 1 C s 45 -4.842920 2 C py
121 4.367771 7 H s 15 -3.383884 1 C px
16 3.007079 1 C py 73 2.615849 3 C px
44 -2.550691 2 C px 91 -2.077702 4 H s
Vector 21 Occ=0.000000D+00 E= 8.765999D-02
MO Center= 6.2D-01, -4.0D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.179005 2 C s 72 -2.829422 3 C s
14 -2.154545 1 C s 111 -1.719841 6 H s
91 1.349320 4 H s 45 -1.341452 2 C py
73 1.054113 3 C px 121 1.046177 7 H s
75 -0.938274 3 C pz 15 -0.666438 1 C px
Vector 22 Occ=0.000000D+00 E= 9.337703D-02
MO Center= -7.4D-01, -2.0D-01, 1.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.733969 2 C s 72 -5.443789 3 C s
17 -3.972916 1 C pz 14 -3.434843 1 C s
46 2.568013 2 C pz 111 -2.512994 6 H s
45 -2.373773 2 C py 91 1.842525 4 H s
73 1.525068 3 C px 121 1.428341 7 H s
Vector 23 Occ=0.000000D+00 E= 9.861729D-02
MO Center= -4.0D-01, 1.1D+00, -4.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.992382 2 C s 14 -17.195525 1 C s
72 -11.301512 3 C s 73 5.708952 3 C px
45 -5.647061 2 C py 44 -5.459277 2 C px
15 -5.146285 1 C px 121 5.160810 7 H s
141 -4.697986 9 H s 131 3.756296 8 H s
Vector 24 Occ=0.000000D+00 E= 1.118048D-01
MO Center= 6.0D-01, -1.4D-01, 8.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.989961 2 C s 14 -11.564076 1 C s
44 -5.661672 2 C px 72 -4.616835 3 C s
73 4.511578 3 C px 74 -2.562463 3 C py
121 2.304112 7 H s 101 2.267293 5 H s
141 -2.027432 9 H s 15 -1.976627 1 C px
Vector 25 Occ=0.000000D+00 E= 1.219907D-01
MO Center= -8.7D-01, 5.0D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.593866 1 C s 72 4.509032 3 C s
43 -4.149132 2 C s 101 -3.645757 5 H s
44 3.514875 2 C px 45 2.764615 2 C py
111 -2.595435 6 H s 91 -2.490006 4 H s
141 -2.234528 9 H s 121 -2.195061 7 H s
Vector 26 Occ=0.000000D+00 E= 1.375684D-01
MO Center= 2.7D-01, 3.2D-02, 4.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.698260 1 C s 72 -15.343258 3 C s
44 12.251288 2 C px 15 7.021370 1 C px
74 -6.308639 3 C py 121 -4.853795 7 H s
91 2.664379 4 H s 16 -2.647509 1 C py
111 2.420175 6 H s 131 -2.391179 8 H s
Vector 27 Occ=0.000000D+00 E= 1.381622D-01
MO Center= 2.6D-01, -1.1D-01, 4.9D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.170508 1 C s 43 -6.693308 2 C s
72 -5.938844 3 C s 44 5.054450 2 C px
131 -4.392973 8 H s 74 -4.353800 3 C py
121 3.717697 7 H s 101 -3.637484 5 H s
141 2.335376 9 H s 15 2.311465 1 C px
Vector 28 Occ=0.000000D+00 E= 1.449981D-01
MO Center= 2.3D-01, -4.0D-01, -4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.999494 3 C s 111 4.298012 6 H s
131 -3.372025 8 H s 91 -3.351209 4 H s
17 2.614097 1 C pz 43 -2.592664 2 C s
101 2.314850 5 H s 141 -2.150294 9 H s
68 -1.859101 3 C s 46 1.776058 2 C pz
Vector 29 Occ=0.000000D+00 E= 1.460014D-01
MO Center= 4.6D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.408470 3 C s 131 -6.249752 8 H s
43 -6.020381 2 C s 44 4.237913 2 C px
101 3.524127 5 H s 91 3.158870 4 H s
74 -2.928062 3 C py 14 2.841469 1 C s
68 -2.646244 3 C s 15 2.495544 1 C px
Vector 30 Occ=0.000000D+00 E= 1.596906D-01
MO Center= 7.3D-01, 3.1D-01, 6.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.277803 3 C s 45 11.089928 2 C py
73 -9.785263 3 C px 121 -9.582289 7 H s
14 -9.219018 1 C s 141 9.067536 9 H s
131 -5.906238 8 H s 43 3.926540 2 C s
15 -3.333142 1 C px 16 -3.023033 1 C py
Vector 31 Occ=0.000000D+00 E= 1.671330D-01
MO Center= -4.5D-01, 4.3D-02, 4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.399217 3 C s 43 -39.305450 2 C s
45 17.095410 2 C py 44 -16.296035 2 C px
74 14.531661 3 C py 14 -12.103951 1 C s
101 -10.735885 5 H s 16 -8.214592 1 C py
131 7.523242 8 H s 15 -4.471671 1 C px
Vector 32 Occ=0.000000D+00 E= 1.882257D-01
MO Center= -1.1D+00, 8.1D-01, -4.5D-01, r^2= 9.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.253961 3 C s 43 3.942973 2 C s
111 2.946850 6 H s 110 -2.656843 6 H s
91 -2.089735 4 H s 131 1.880894 8 H s
73 1.798909 3 C px 13 -1.769668 1 C pz
90 1.733015 4 H s 14 1.531124 1 C s
Vector 33 Occ=0.000000D+00 E= 1.970193D-01
MO Center= 3.5D-02, -1.1D-01, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.882385 3 C s 43 -17.825264 2 C s
14 -7.669273 1 C s 73 -6.819531 3 C px
44 -6.068903 2 C px 45 5.469163 2 C py
141 4.167342 9 H s 74 3.345383 3 C py
131 -2.826908 8 H s 15 -2.466416 1 C px
Vector 34 Occ=0.000000D+00 E= 2.081455D-01
MO Center= 1.6D-01, -2.6D-01, 2.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.414911 1 C s 43 -26.227674 2 C s
44 16.553525 2 C px 15 10.112160 1 C px
74 -5.535058 3 C py 72 -4.128768 3 C s
131 -4.108016 8 H s 68 3.846767 3 C s
130 -3.562835 8 H s 45 -2.157346 2 C py
Vector 35 Occ=0.000000D+00 E= 2.235399D-01
MO Center= 3.7D-01, 1.6D-02, 3.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.510746 2 C s 72 -57.712926 3 C s
45 -20.506947 2 C py 14 -20.139147 1 C s
74 -10.760546 3 C py 73 6.567313 3 C px
121 6.586950 7 H s 16 5.838439 1 C py
15 -4.550487 1 C px 39 -4.457309 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612605D-01
MO Center= -4.7D-02, 2.6D-01, -1.7D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.666033 1 C s 44 15.243017 2 C px
72 -11.281976 3 C s 74 -6.915321 3 C py
121 -6.756861 7 H s 15 6.396774 1 C px
73 -6.284947 3 C px 141 5.779812 9 H s
131 -5.745426 8 H s 43 -5.064974 2 C s
Vector 37 Occ=0.000000D+00 E= 2.906492D-01
MO Center= -1.3D+00, 2.3D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.679047 1 C s 72 -21.410787 3 C s
45 -8.396811 2 C py 10 7.811908 1 C s
73 6.991843 3 C px 90 -5.386717 4 H s
39 -5.200847 2 C s 110 -5.022619 6 H s
100 -4.638549 5 H s 44 4.063608 2 C px
Vector 38 Occ=0.000000D+00 E= 3.502545D-01
MO Center= 3.4D-01, -1.8D-01, 3.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.972555 2 C s 14 19.316430 1 C s
72 16.055387 3 C s 45 13.474667 2 C py
73 -13.293249 3 C px 44 12.360424 2 C px
121 -8.797310 7 H s 141 7.292324 9 H s
131 -6.993759 8 H s 10 5.623886 1 C s
Vector 39 Occ=0.000000D+00 E= 3.765289D-01
MO Center= 2.6D-01, -2.8D-01, 2.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.268907 3 C s 68 8.678390 3 C s
39 -7.461618 2 C s 14 5.848332 1 C s
44 5.291666 2 C px 43 4.542493 2 C s
74 -4.489582 3 C py 41 3.883623 2 C py
70 3.875300 3 C py 45 -2.989485 2 C py
Vector 40 Occ=0.000000D+00 E= 4.057822D-01
MO Center= 2.8D-01, -1.5D-01, 4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.196150 2 C s 68 -6.532501 3 C s
14 -6.400636 1 C s 72 -5.029847 3 C s
45 -3.854488 2 C py 44 -2.925846 2 C px
15 -2.546360 1 C px 121 2.221026 7 H s
64 2.175825 3 C s 10 1.962840 1 C s
Vector 41 Occ=0.000000D+00 E= 4.347786D-01
MO Center= -6.4D-01, 1.7D-01, -2.6D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.410828 2 C s 14 -8.496262 1 C s
39 -4.292429 2 C s 10 -3.867333 1 C s
72 -3.175525 3 C s 141 2.785589 9 H s
90 2.733352 4 H s 73 -2.603163 3 C px
74 -2.565193 3 C py 131 -2.311327 8 H s
Vector 42 Occ=0.000000D+00 E= 4.413977D-01
MO Center= -7.0D-01, 1.2D-01, 7.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.869507 2 C s 14 -10.083000 1 C s
72 -8.713032 3 C s 10 -4.568892 1 C s
74 -3.397330 3 C py 110 3.117590 6 H s
45 -2.517375 2 C py 131 -2.497192 8 H s
141 2.390969 9 H s 39 -2.209810 2 C s
Vector 43 Occ=0.000000D+00 E= 4.593856D-01
MO Center= 7.8D-01, 2.0D-01, 7.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.618601 2 C s 14 6.517158 1 C s
43 3.833650 2 C s 121 -3.384288 7 H s
120 -3.324640 7 H s 44 3.150288 2 C px
10 2.471933 1 C s 45 2.220102 2 C py
72 2.021549 3 C s 140 -1.978639 9 H s
Vector 44 Occ=0.000000D+00 E= 4.737157D-01
MO Center= -9.0D-01, 2.9D-01, -9.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.153030 3 C s 43 11.573359 2 C s
45 -7.488579 2 C py 16 5.270288 1 C py
101 4.877968 5 H s 68 -4.588047 3 C s
74 -4.564796 3 C py 44 4.138152 2 C px
10 -4.018128 1 C s 131 -3.863251 8 H s
Vector 45 Occ=0.000000D+00 E= 5.054373D-01
MO Center= -4.6D-01, 2.5D-01, -2.5D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.756875 3 C s 43 6.682045 2 C s
10 -3.737532 1 C s 13 1.706016 1 C pz
45 -1.656308 2 C py 110 1.428877 6 H s
39 1.356294 2 C s 14 -1.335938 1 C s
6 1.235065 1 C s 73 1.131964 3 C px
Vector 46 Occ=0.000000D+00 E= 5.102066D-01
MO Center= 1.4D-01, -8.3D-02, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.078094 1 C s 43 -11.982163 2 C s
72 9.482514 3 C s 39 -5.221284 2 C s
14 5.102997 1 C s 6 -4.102996 1 C s
130 -2.700522 8 H s 27 -2.260838 1 C dyy
120 2.261496 7 H s 29 -2.130148 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.281780D-01
MO Center= 5.3D-01, -1.4D-01, 6.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.166672 3 C s 13 0.992002 1 C pz
45 0.933449 2 C py 17 -0.721796 1 C pz
91 0.725194 4 H s 14 -0.700566 1 C s
110 0.700457 6 H s 111 -0.616180 6 H s
121 -0.597141 7 H s 84 -0.586098 3 C dxz
Vector 48 Occ=0.000000D+00 E= 5.392393D-01
MO Center= 3.0D-01, -5.9D-01, 8.8D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.372308 3 C s 68 -11.459590 3 C s
39 9.069858 2 C s 43 -8.192000 2 C s
10 -4.676682 1 C s 64 3.616433 3 C s
44 -3.595127 2 C px 14 -3.455562 1 C s
35 -3.033278 2 C s 121 2.594258 7 H s
Vector 49 Occ=0.000000D+00 E= 5.528162D-01
MO Center= 5.3D-01, 3.8D-02, 9.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.815355 2 C s 72 -13.048806 3 C s
10 7.372880 1 C s 68 -5.862136 3 C s
39 -3.741081 2 C s 140 3.632640 9 H s
45 -3.582107 2 C py 14 -3.519013 1 C s
74 -2.770194 3 C py 6 -2.443230 1 C s
Vector 50 Occ=0.000000D+00 E= 5.602094D-01
MO Center= -1.4D-01, -1.6D-02, 3.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.118629 1 C s 43 -3.123352 2 C s
39 2.792212 2 C s 90 -2.522307 4 H s
91 2.457283 4 H s 10 2.165241 1 C s
44 2.154461 2 C px 13 2.094208 1 C pz
15 1.323023 1 C px 71 1.252840 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.626184D-01
MO Center= -5.0D-01, 4.7D-01, -4.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.852908 1 C s 72 -7.569889 3 C s
44 7.517484 2 C px 10 4.937600 1 C s
68 4.525532 3 C s 15 3.684815 1 C px
39 3.685554 2 C s 43 -3.547371 2 C s
74 -3.091808 3 C py 110 -3.039995 6 H s
Vector 52 Occ=0.000000D+00 E= 5.857793D-01
MO Center= -6.1D-01, -5.8D-01, -6.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.182384 2 C s 72 -15.341826 3 C s
10 -10.180348 1 C s 45 -5.606776 2 C py
14 -5.562876 1 C s 68 5.078605 3 C s
100 4.454405 5 H s 39 -3.946193 2 C s
6 2.831444 1 C s 131 2.598818 8 H s
Vector 53 Occ=0.000000D+00 E= 5.992255D-01
MO Center= -6.2D-02, 1.8D-01, 1.0D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.165995 2 C s 39 -2.592908 2 C s
72 -2.564840 3 C s 91 -2.204435 4 H s
13 -2.069939 1 C pz 111 2.056944 6 H s
14 -1.633096 1 C s 10 1.466349 1 C s
71 1.336038 3 C pz 110 -1.289819 6 H s
Vector 54 Occ=0.000000D+00 E= 6.063369D-01
MO Center= -1.8D-01, 1.4D-01, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.069911 2 C s 72 -18.476370 3 C s
39 -15.321973 2 C s 10 10.632307 1 C s
45 -5.833400 2 C py 14 -4.156492 1 C s
35 3.789189 2 C s 68 3.770908 3 C s
15 -3.487155 1 C px 11 3.394695 1 C px
Vector 55 Occ=0.000000D+00 E= 6.412285D-01
MO Center= 4.5D-01, 6.0D-02, 1.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.471022 1 C s 43 1.951304 2 C s
13 1.924557 1 C pz 39 -1.900960 2 C s
72 -1.790731 3 C s 90 -1.691599 4 H s
42 -1.054820 2 C pz 40 0.663543 2 C px
14 0.644942 1 C s 6 -0.631387 1 C s
Vector 56 Occ=0.000000D+00 E= 6.754946D-01
MO Center= 5.0D-01, -9.3D-02, 3.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.015497 2 C s 14 -1.783660 1 C s
42 1.280705 2 C pz 13 -1.242367 1 C pz
39 -1.203439 2 C s 10 1.099243 1 C s
72 -0.896976 3 C s 44 -0.692149 2 C px
28 -0.688057 1 C dyz 109 -0.670427 6 H s
Vector 57 Occ=0.000000D+00 E= 6.880609D-01
MO Center= 8.4D-01, -2.5D-01, 9.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.871198 1 C s 43 -15.965753 2 C s
44 11.124711 2 C px 73 -9.195359 3 C px
45 8.817847 2 C py 72 8.296282 3 C s
120 -6.481517 7 H s 121 -5.929223 7 H s
130 -5.837570 8 H s 131 -4.589112 8 H s
Vector 58 Occ=0.000000D+00 E= 7.049926D-01
MO Center= -9.0D-01, 2.3D-01, -7.7D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.598458 1 C s 10 -9.918314 1 C s
43 -8.905458 2 C s 72 -7.750757 3 C s
44 5.249226 2 C px 15 4.612395 1 C px
40 -4.427054 2 C px 39 4.067121 2 C s
11 -4.013470 1 C px 45 -3.524656 2 C py
Vector 59 Occ=0.000000D+00 E= 7.248075D-01
MO Center= 7.3D-01, -2.0D-01, 7.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.861683 3 C s 43 22.771866 2 C s
39 -15.747072 2 C s 68 15.584592 3 C s
45 -7.632641 2 C py 74 -6.867109 3 C py
41 6.729352 2 C py 70 6.625040 3 C py
44 5.866592 2 C px 40 -5.292164 2 C px
Vector 60 Occ=0.000000D+00 E= 7.812586D-01
MO Center= -1.6D-01, 3.6D-01, -8.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.122571 1 C s 72 -4.531207 3 C s
41 4.024347 2 C py 43 -3.257836 2 C s
68 3.101608 3 C s 45 -3.002268 2 C py
119 -2.374318 7 H s 12 -2.076689 1 C py
121 1.928607 7 H s 44 1.685659 2 C px
Vector 61 Occ=0.000000D+00 E= 8.001943D-01
MO Center= 2.6D-01, -2.5D-01, -1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.586770 2 C s 10 -4.978636 1 C s
69 4.198613 3 C px 40 -3.867852 2 C px
43 -3.787279 2 C s 68 -3.566057 3 C s
72 3.574638 3 C s 41 -3.334735 2 C py
73 -2.830846 3 C px 131 -2.198083 8 H s
Vector 62 Occ=0.000000D+00 E= 8.591168D-01
MO Center= -1.4D+00, 3.5D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 0.794109 3 C px 40 -0.715253 2 C px
72 0.706390 3 C s 41 -0.685907 2 C py
107 0.683799 5 H pz 96 0.663026 4 H py
116 -0.661781 6 H py 10 -0.582126 1 C s
14 -0.506866 1 C s 42 -0.459596 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.141801D-01
MO Center= 1.0D+00, -9.5D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.163802 1 C s 69 3.674424 3 C px
40 -3.576447 2 C px 43 -3.462024 2 C s
44 2.908983 2 C px 70 2.212077 3 C py
72 -1.818303 3 C s 39 1.767203 2 C s
139 -1.772326 9 H s 11 -1.481880 1 C px
Vector 64 Occ=0.000000D+00 E= 9.333512D-01
MO Center= 1.0D-01, 1.0D-01, 7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.309812 2 C pz 68 -1.252823 3 C s
71 -1.067322 3 C pz 86 -0.877884 3 C dyz
147 0.823152 9 H pz 40 0.661725 2 C px
10 0.656417 1 C s 14 -0.605141 1 C s
109 -0.605203 6 H s 57 -0.593427 2 C dyz
Vector 65 Occ=0.000000D+00 E= 9.418725D-01
MO Center= 2.7D-01, -2.3D-02, 2.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.561284 1 C s 72 6.362407 3 C s
40 5.726963 2 C px 39 -5.392551 2 C s
11 3.172492 1 C px 45 3.158856 2 C py
14 -2.068763 1 C s 120 -1.793316 7 H s
69 -1.579747 3 C px 43 -1.568450 2 C s
Vector 66 Occ=0.000000D+00 E= 1.004857D+00
MO Center= 2.0D-01, -1.8D-01, 5.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.455624 1 C dyz 109 1.128820 6 H s
89 -0.864899 4 H s 26 -0.825692 1 C dxz
14 0.806555 1 C s 137 -0.795706 8 H pz
71 0.771262 3 C pz 13 0.762243 1 C pz
86 -0.708738 3 C dyz 147 -0.708380 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.012693D+00
MO Center= 5.3D-01, -1.2D-02, 5.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.669135 2 C pz 71 -1.316260 3 C pz
10 1.141669 1 C s 127 -1.141452 7 H pz
39 -1.006631 2 C s 137 0.953720 8 H pz
13 -0.802879 1 C pz 84 0.558121 3 C dxz
26 -0.499285 1 C dxz 110 -0.434670 6 H s
Vector 68 Occ=0.000000D+00 E= 1.055945D+00
MO Center= -5.3D-02, -2.0D-02, -2.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.149808 2 C s 10 -8.079647 1 C s
41 -4.534874 2 C py 35 -3.730282 2 C s
43 -3.024546 2 C s 68 -2.599335 3 C s
6 2.577839 1 C s 58 -2.391162 2 C dzz
72 2.293579 3 C s 27 2.098232 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.097091D+00
MO Center= -7.4D-01, 2.2D-02, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.853285 2 C s 72 -6.340884 3 C s
14 -4.085608 1 C s 45 -3.710138 2 C py
39 -3.264847 2 C s 12 -3.197162 1 C py
16 2.312866 1 C py 68 -2.314423 3 C s
101 2.039676 5 H s 41 1.988558 2 C py
Vector 70 Occ=0.000000D+00 E= 1.105979D+00
MO Center= -2.4D-01, -1.6D-01, -2.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.280749 2 C s 13 -2.456660 1 C pz
72 -2.315649 3 C s 39 -2.023715 2 C s
89 1.728726 4 H s 14 -1.616422 1 C s
68 -1.564943 3 C s 109 -1.563882 6 H s
28 -1.441090 1 C dyz 45 -1.337897 2 C py
Vector 71 Occ=0.000000D+00 E= 1.136925D+00
MO Center= 5.0D-02, -2.3D-01, 3.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.365920 1 C s 43 -5.608709 2 C s
68 4.272035 3 C s 70 3.726509 3 C py
40 -3.589126 2 C px 41 2.956406 2 C py
44 2.778482 2 C px 35 -2.372327 2 C s
12 -2.277878 1 C py 15 1.812474 1 C px
Vector 72 Occ=0.000000D+00 E= 1.163086D+00
MO Center= -4.1D-01, -4.6D-02, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.842642 2 C s 13 2.651664 1 C pz
72 -2.107901 3 C s 14 -1.611051 1 C s
84 1.396016 3 C dxz 12 1.225752 1 C py
11 -1.160756 1 C px 26 1.100974 1 C dxz
10 -1.025903 1 C s 55 1.015961 2 C dxz
Vector 73 Occ=0.000000D+00 E= 1.177951D+00
MO Center= -8.1D-01, 2.2D-01, -5.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.056856 2 C s 10 4.813652 1 C s
72 4.631826 3 C s 11 3.837719 1 C px
35 -2.647497 2 C s 64 2.457506 3 C s
56 -2.314575 2 C dyy 53 -1.676359 2 C dxx
85 1.675195 3 C dyy 82 1.599317 3 C dxx
Vector 74 Occ=0.000000D+00 E= 1.198156D+00
MO Center= -3.2D-01, 1.4D-01, 3.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.004356 1 C s 68 4.030963 3 C s
39 -3.654351 2 C s 12 -2.757886 1 C py
45 2.114514 2 C py 64 -2.051190 3 C s
72 1.903461 3 C s 82 -1.887618 3 C dxx
120 -1.850680 7 H s 6 -1.748958 1 C s
Vector 75 Occ=0.000000D+00 E= 1.234011D+00
MO Center= -6.6D-02, 9.1D-02, 2.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.645123 3 C s 39 -3.539357 2 C s
64 -2.950372 3 C s 69 -2.238174 3 C px
85 -2.087388 3 C dyy 82 -1.844675 3 C dxx
41 1.768240 2 C py 87 -1.725511 3 C dzz
86 -1.600681 3 C dyz 89 -1.536459 4 H s
Vector 76 Occ=0.000000D+00 E= 1.254948D+00
MO Center= 8.4D-02, 6.0D-02, -2.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.371443 3 C s 64 -3.010602 3 C s
39 -2.373541 2 C s 69 -2.353489 3 C px
10 -2.103271 1 C s 87 -2.085504 3 C dzz
85 -2.007952 3 C dyy 82 -1.906879 3 C dxx
41 1.825967 2 C py 29 1.638846 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.297449D+00
MO Center= 4.0D-01, 1.0D-02, 4.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.876593 3 C s 39 4.771731 2 C s
72 4.548840 3 C s 43 -3.766258 2 C s
11 2.457365 1 C px 10 2.344094 1 C s
70 -2.161776 3 C py 35 -2.093329 2 C s
53 -1.906033 2 C dxx 73 -1.777398 3 C px
Vector 78 Occ=0.000000D+00 E= 1.300921D+00
MO Center= -4.4D-01, 6.2D-01, -9.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.142037 1 C s 68 -9.443066 3 C s
72 9.328807 3 C s 40 7.875412 2 C px
43 -7.082223 2 C s 70 -3.244395 3 C py
41 -3.104024 2 C py 11 3.020543 1 C px
45 2.538722 2 C py 44 -2.242340 2 C px
Vector 79 Occ=0.000000D+00 E= 1.385646D+00
MO Center= -1.9D-02, 1.0D-02, 1.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.244470 2 C s 43 -17.679974 2 C s
72 13.443503 3 C s 68 -7.963663 3 C s
41 -4.330285 2 C py 35 -4.107707 2 C s
58 -3.667586 2 C dzz 45 3.251257 2 C py
56 -3.005938 2 C dyy 69 2.898037 3 C px
Vector 80 Occ=0.000000D+00 E= 1.392476D+00
MO Center= -5.3D-01, 4.9D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.591534 1 C pz 57 1.818837 2 C dyz
110 1.782164 6 H s 90 -1.725143 4 H s
84 -1.582363 3 C dxz 89 -1.556685 4 H s
109 1.532495 6 H s 9 1.368626 1 C pz
43 1.229506 2 C s 39 -1.161878 2 C s
Vector 81 Occ=0.000000D+00 E= 1.412389D+00
MO Center= -4.8D-01, 1.7D-01, 3.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.470121 3 C s 43 -4.581496 2 C s
10 -2.970836 1 C s 99 -2.951793 5 H s
27 2.733616 1 C dyy 44 -2.718607 2 C px
6 2.418747 1 C s 74 2.321109 3 C py
12 -2.286635 1 C py 24 2.184390 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.423755D+00
MO Center= 3.6D-01, 1.2D-01, 4.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.058060 3 C s 72 -4.885289 3 C s
43 4.300835 2 C s 70 3.840732 3 C py
41 3.607794 2 C py 10 -2.876416 1 C s
39 -2.701721 2 C s 129 2.214248 8 H s
83 -2.197926 3 C dxy 40 -1.862699 2 C px
Vector 83 Occ=0.000000D+00 E= 1.444992D+00
MO Center= -7.7D-01, 1.1D-01, -1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.300868 1 C dyz 89 -2.536098 4 H s
57 -2.345783 2 C dyz 109 2.175230 6 H s
13 1.909918 1 C pz 10 -1.863765 1 C s
68 -1.687925 3 C s 39 1.465270 2 C s
55 1.379362 2 C dxz 86 -1.271312 3 C dyz
Vector 84 Occ=0.000000D+00 E= 1.450877D+00
MO Center= -3.5D-01, -2.8D-01, 4.9D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.206449 1 C s 39 -6.959907 2 C s
72 -5.481763 3 C s 43 4.718730 2 C s
29 -4.633764 1 C dzz 6 -3.997946 1 C s
68 3.546276 3 C s 24 -3.343881 1 C dxx
109 2.562327 6 H s 44 2.527142 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478487D+00
MO Center= 5.3D-01, -4.2D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.534847 3 C s 10 8.907817 1 C s
72 -7.042737 3 C s 39 -6.256220 2 C s
85 -4.750435 3 C dyy 64 -4.165009 3 C s
35 3.612007 2 C s 6 -3.456609 1 C s
27 -3.079272 1 C dyy 82 -3.032586 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.512381D+00
MO Center= 5.7D-01, -1.0D+00, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.512634 1 C s 68 7.281967 3 C s
43 -6.630416 2 C s 44 6.201653 2 C px
130 -3.940927 8 H s 73 -3.406244 3 C px
10 3.296748 1 C s 39 -3.196657 2 C s
45 3.133226 2 C py 121 -2.947662 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523684D+00
MO Center= 8.0D-02, 2.7D-01, 2.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.400150 2 C s 43 -3.876419 2 C s
26 -3.605753 1 C dxz 14 2.898646 1 C s
89 -2.770458 4 H s 45 2.411097 2 C py
73 -2.354150 3 C px 72 2.341254 3 C s
120 -2.277832 7 H s 55 -2.155107 2 C dxz
Vector 88 Occ=0.000000D+00 E= 1.532236D+00
MO Center= 5.7D-01, 2.3D-01, -1.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.798750 2 C s 43 -8.778319 2 C s
14 6.327201 1 C s 72 5.369322 3 C s
45 4.661780 2 C py 73 -4.239648 3 C px
44 3.785891 2 C px 120 -3.666083 7 H s
70 -2.617180 3 C py 121 -2.589193 7 H s
Vector 89 Occ=0.000000D+00 E= 1.553968D+00
MO Center= -5.1D-01, -2.1D-02, -4.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.903996 2 C s 10 8.495492 1 C s
14 8.396503 1 C s 72 4.849268 3 C s
39 3.625283 2 C s 68 -2.889615 3 C s
100 -2.757288 5 H s 129 2.596167 8 H s
24 -2.480439 1 C dxx 45 2.430580 2 C py
Vector 90 Occ=0.000000D+00 E= 1.592976D+00
MO Center= -9.4D-01, 1.9D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.909820 1 C s 72 -7.535897 3 C s
6 6.223189 1 C s 27 4.018490 1 C dyy
29 3.672081 1 C dzz 109 -3.505625 6 H s
10 -3.419062 1 C s 11 -3.016924 1 C px
89 -3.029967 4 H s 45 -2.852891 2 C py
Vector 91 Occ=0.000000D+00 E= 1.721571D+00
MO Center= -2.5D-01, 5.0D-01, -4.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.323823 1 C s 43 -5.170737 2 C s
54 5.164618 2 C dxy 25 4.421260 1 C dxy
39 3.989772 2 C s 10 -3.913927 1 C s
99 -3.365220 5 H s 6 2.926704 1 C s
56 -2.891482 2 C dyy 64 2.703517 3 C s
Vector 92 Occ=0.000000D+00 E= 1.854214D+00
MO Center= 1.7D-01, 1.6D-02, 2.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.681260 7 H s 56 6.996030 2 C dyy
82 -6.607334 3 C dxx 139 6.449601 9 H s
10 6.323202 1 C s 54 5.541919 2 C dxy
35 3.858144 2 C s 72 3.669886 3 C s
43 -3.363260 2 C s 64 -2.845838 3 C s
Vector 93 Occ=0.000000D+00 E= 1.997710D+00
MO Center= 4.2D-01, -2.0D-02, 4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.609995 2 C dxx 14 6.561438 1 C s
64 6.533778 3 C s 129 -6.373887 8 H s
6 6.021979 1 C s 85 5.957713 3 C dyy
43 -5.772175 2 C s 10 -5.679512 1 C s
82 5.374508 3 C dxx 35 -4.710354 2 C s
Vector 94 Occ=0.000000D+00 E= 2.575653D+00
MO Center= -9.6D-01, 4.3D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.628266 6 H s 89 -2.273460 4 H s
13 1.645498 1 C pz 43 -1.590219 2 C s
72 1.405280 3 C s 17 -1.139403 1 C pz
108 -1.024144 6 H s 88 0.952675 4 H s
91 0.875297 4 H s 111 -0.837768 6 H s
Vector 95 Occ=0.000000D+00 E= 2.688212D+00
MO Center= -1.0D+00, -1.8D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.689594 2 C s 99 3.794370 5 H s
68 -3.440744 3 C s 10 -3.409139 1 C s
139 -2.858672 9 H s 82 2.366125 3 C dxx
12 2.282442 1 C py 35 -2.045472 2 C s
64 1.992731 3 C s 56 -1.939261 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.741892D+00
MO Center= 5.5D-01, 3.9D-02, 6.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.251428 7 H s 129 -3.388478 8 H s
39 3.291300 2 C s 35 -2.883673 2 C s
56 -2.708774 2 C dyy 68 -2.366556 3 C s
64 2.173016 3 C s 72 2.139996 3 C s
41 -2.079747 2 C py 6 1.892772 1 C s
Vector 97 Occ=0.000000D+00 E= 2.759147D+00
MO Center= 3.5D-01, 6.3D-02, 2.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.518145 6 H s 89 -1.252160 4 H s
38 1.093842 2 C pz 67 0.970397 3 C pz
13 0.893131 1 C pz 34 -0.892680 2 C pz
26 -0.801452 1 C dxz 63 -0.791522 3 C pz
42 -0.664032 2 C pz 9 0.629525 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.811147D+00
MO Center= 4.9D-01, -2.5D-01, 9.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.432315 3 C s 139 3.537758 9 H s
14 -3.372379 1 C s 129 3.207508 8 H s
43 -2.794589 2 C s 68 -2.454016 3 C s
45 2.159746 2 C py 89 -2.151658 4 H s
109 -2.075088 6 H s 39 1.891722 2 C s
Vector 99 Occ=0.000000D+00 E= 2.899043D+00
MO Center= 7.1D-01, -3.2D-01, 8.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.289487 2 C pz 67 -1.246627 3 C pz
63 0.882554 3 C pz 34 -0.862898 2 C pz
86 -0.728145 3 C dyz 84 0.545451 3 C dxz
26 -0.536883 1 C dxz 57 -0.530902 2 C dyz
72 0.424160 3 C s 80 0.400068 3 C dyz
Vector 100 Occ=0.000000D+00 E= 2.941682D+00
MO Center= 6.2D-01, -3.8D-01, 9.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.914646 9 H s 69 -2.976848 3 C px
6 -2.682714 1 C s 39 -2.590938 2 C s
99 2.506752 5 H s 53 2.127725 2 C dxx
35 2.050536 2 C s 119 -1.971923 7 H s
64 -1.872614 3 C s 89 1.836400 4 H s
Vector 101 Occ=0.000000D+00 E= 3.049426D+00
MO Center= -3.1D-01, 6.9D-02, -4.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.181663 1 C s 43 -4.714342 2 C s
129 3.895568 8 H s 64 -3.809278 3 C s
109 3.434244 6 H s 6 -3.384399 1 C s
89 3.296648 4 H s 85 -2.990463 3 C dyy
99 2.828017 5 H s 82 -2.630003 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.114508D+00
MO Center= -1.9D-01, 2.1D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.905726 6 H s 89 -1.455743 4 H s
13 1.359040 1 C pz 51 -0.837785 2 C dyz
28 0.799890 1 C dyz 78 -0.789762 3 C dxz
9 0.679361 1 C pz 57 0.620237 2 C dyz
22 -0.605745 1 C dyz 108 -0.555324 6 H s
Vector 103 Occ=0.000000D+00 E= 3.152184D+00
MO Center= -3.8D-01, 8.4D-02, 3.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.011429 1 C s 89 -2.314813 4 H s
119 -1.767132 7 H s 40 1.488274 2 C px
53 1.366772 2 C dxx 35 1.355815 2 C s
109 -1.208202 6 H s 39 -1.200316 2 C s
12 1.128187 1 C py 70 -1.075250 3 C py
Vector 104 Occ=0.000000D+00 E= 3.162039D+00
MO Center= 6.6D-01, -4.6D-01, 1.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.208144 3 C dyz 26 1.083763 1 C dxz
109 -0.900845 6 H s 13 -0.861710 1 C pz
49 0.837979 2 C dxz 89 0.766000 4 H s
78 0.695965 3 C dxz 86 -0.656187 3 C dyz
84 -0.551047 3 C dxz 14 -0.509917 1 C s
Vector 105 Occ=0.000000D+00 E= 3.173534D+00
MO Center= 4.0D-01, -2.4D-01, 4.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.349723 3 C s 43 2.147696 2 C s
68 -2.048868 3 C s 139 -1.941340 9 H s
82 1.902033 3 C dxx 54 1.600938 2 C dxy
72 -1.440999 3 C s 39 -1.399026 2 C s
83 1.201764 3 C dxy 87 1.106501 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.209886D+00
MO Center= -8.5D-02, 1.3D-01, 2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.150931 1 C s 40 3.147151 2 C px
119 -2.334293 7 H s 99 -1.821569 5 H s
41 1.770357 2 C py 70 -1.703444 3 C py
14 -1.490490 1 C s 43 1.444312 2 C s
11 1.351929 1 C px 69 -1.338928 3 C px
Vector 107 Occ=0.000000D+00 E= 3.227176D+00
MO Center= -4.2D-01, 1.5D-01, -1.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.124939 1 C dxz 28 -1.062029 1 C dyz
109 -1.009328 6 H s 10 -0.980175 1 C s
40 -0.984635 2 C px 20 -0.847071 1 C dxz
78 -0.767355 3 C dxz 99 0.763668 5 H s
57 0.753859 2 C dyz 89 0.707810 4 H s
Vector 108 Occ=0.000000D+00 E= 3.238492D+00
MO Center= -4.9D-02, -1.1D-01, 8.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.654366 3 C s 43 -2.657852 2 C s
41 2.311205 2 C py 69 -1.920936 3 C px
25 -1.862083 1 C dxy 72 1.708324 3 C s
10 1.636303 1 C s 83 -1.558014 3 C dxy
14 1.548488 1 C s 39 -1.522165 2 C s
Vector 109 Occ=0.000000D+00 E= 3.391802D+00
MO Center= 4.3D-01, -2.4D-01, 6.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.931536 1 C s 40 4.907448 2 C px
72 4.631701 3 C s 39 -2.974858 2 C s
43 -2.734617 2 C s 11 2.712709 1 C px
45 2.359325 2 C py 68 -2.279771 3 C s
70 -1.793690 3 C py 119 -1.757257 7 H s
Vector 110 Occ=0.000000D+00 E= 3.418874D+00
MO Center= -1.4D-01, 2.7D-01, -2.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.305528 3 C s 43 -1.100693 2 C s
57 -1.059021 2 C dyz 49 1.024371 2 C dxz
26 0.990863 1 C dxz 9 -0.953523 1 C pz
89 0.895471 4 H s 28 0.824915 1 C dyz
55 -0.793543 2 C dxz 10 0.757080 1 C s
Vector 111 Occ=0.000000D+00 E= 3.438630D+00
MO Center= -4.8D-02, 2.1D-01, -1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.932395 3 C s 68 -4.089635 3 C s
43 -3.489977 2 C s 44 -2.640410 2 C px
109 2.557306 6 H s 41 -2.479996 2 C py
89 2.306330 4 H s 39 2.221696 2 C s
6 -2.166864 1 C s 74 1.889658 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483082D+00
MO Center= 2.2D-01, -3.1D-01, 3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.965396 9 H s 65 -1.960198 3 C px
64 -1.924140 3 C s 145 -1.693037 9 H px
82 -1.632810 3 C dxx 25 1.377346 1 C dxy
10 -1.298523 1 C s 14 -1.083287 1 C s
39 0.961949 2 C s 140 0.903443 9 H s
Vector 113 Occ=0.000000D+00 E= 3.525701D+00
MO Center= -4.0D-01, 2.2D-01, -7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.617601 1 C dyz 13 1.583552 1 C pz
26 1.580341 1 C dxz 55 1.503476 2 C dxz
109 1.267518 6 H s 42 -1.064398 2 C pz
20 -1.006330 1 C dxz 22 -0.959606 1 C dyz
49 -0.715062 2 C dxz 84 -0.684409 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.538229D+00
MO Center= -2.0D-01, 2.9D-02, 3.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.461385 5 H s 129 -3.200643 8 H s
64 2.972111 3 C s 85 2.191947 3 C dyy
68 -2.115762 3 C s 8 1.984401 1 C py
12 1.828088 1 C py 139 -1.815554 9 H s
6 -1.742817 1 C s 27 -1.654573 1 C dyy
Vector 115 Occ=0.000000D+00 E= 3.594082D+00
MO Center= -9.1D-01, 3.0D-01, -9.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -3.461069 4 H s 9 3.244206 1 C pz
109 2.878099 6 H s 28 2.488559 1 C dyz
13 2.373271 1 C pz 26 -1.428244 1 C dxz
5 -1.263349 1 C pz 97 1.135592 4 H pz
39 -1.122013 2 C s 117 1.004289 6 H pz
Vector 116 Occ=0.000000D+00 E= 3.606195D+00
MO Center= -2.9D-02, 4.2D-02, -2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.759373 2 C s 43 -2.419065 2 C s
119 -2.200809 7 H s 53 2.048273 2 C dxx
11 -1.973993 1 C px 109 1.885588 6 H s
14 1.782945 1 C s 66 -1.752369 3 C py
35 1.741822 2 C s 99 -1.703459 5 H s
Vector 117 Occ=0.000000D+00 E= 3.665202D+00
MO Center= -1.1D-01, -9.3D-03, -8.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.835494 2 C s 43 -4.668169 2 C s
64 -4.389882 3 C s 129 4.161566 8 H s
85 -3.587977 3 C dyy 53 3.107544 2 C dxx
139 3.086828 9 H s 82 -2.985042 3 C dxx
14 2.534756 1 C s 99 2.460809 5 H s
Vector 118 Occ=0.000000D+00 E= 3.676007D+00
MO Center= 4.5D-01, -8.7D-02, 4.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 1.222100 2 C dyz 55 -1.183358 2 C dxz
86 1.093653 3 C dyz 51 -1.081890 2 C dyz
49 1.037128 2 C dxz 39 0.963890 2 C s
80 -0.899354 3 C dyz 71 0.840121 3 C pz
26 -0.755276 1 C dxz 43 -0.755119 2 C s
Vector 119 Occ=0.000000D+00 E= 3.745523D+00
MO Center= 1.3D-01, 7.8D-02, -2.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.613467 2 C dxy 83 -3.292372 3 C dxy
72 -2.592150 3 C s 37 2.266649 2 C py
14 2.232029 1 C s 66 2.122467 3 C py
119 -2.077080 7 H s 129 1.991806 8 H s
25 1.810316 1 C dxy 68 1.622720 3 C s
Vector 120 Occ=0.000000D+00 E= 3.796230D+00
MO Center= -9.9D-01, 2.2D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.666448 1 C s 139 1.632636 9 H s
44 1.412566 2 C px 83 -1.385011 3 C dxy
68 1.360957 3 C s 129 1.289363 8 H s
41 1.163569 2 C py 72 -1.123454 3 C s
40 -1.107641 2 C px 82 -1.087146 3 C dxx
Vector 121 Occ=0.000000D+00 E= 3.818919D+00
MO Center= -2.9D-01, -1.6D-02, 3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.424611 8 H s 56 2.300894 2 C dyy
119 -2.231520 7 H s 6 1.983302 1 C s
14 -1.936025 1 C s 44 -1.885019 2 C px
29 1.864939 1 C dzz 40 1.746500 2 C px
83 1.706707 3 C dxy 43 1.529677 2 C s
Vector 122 Occ=0.000000D+00 E= 3.830235D+00
MO Center= 3.2D-01, -2.7D-01, 3.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.612756 9 H s 119 -4.442291 7 H s
82 -4.167812 3 C dxx 54 3.471096 2 C dxy
56 3.053970 2 C dyy 65 -2.354810 3 C px
68 1.809213 3 C s 37 1.792348 2 C py
35 1.687756 2 C s 64 -1.644226 3 C s
Vector 123 Occ=0.000000D+00 E= 3.935213D+00
MO Center= 8.4D-01, -3.4D-03, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.702627 7 H pz 144 0.657234 9 H pz
55 0.653704 2 C dxz 127 -0.572131 7 H pz
134 0.542186 8 H pz 49 -0.502093 2 C dxz
86 -0.481529 3 C dyz 137 -0.478182 8 H pz
147 -0.460633 9 H pz 80 0.389900 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.947966D+00
MO Center= -9.3D-01, 1.9D-01, -1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.938751 1 C dxz 89 0.690554 4 H s
9 -0.659206 1 C pz 92 0.646938 4 H px
112 -0.633651 6 H px 20 -0.584578 1 C dxz
134 0.578166 8 H pz 97 -0.562697 4 H pz
115 0.493039 6 H px 137 -0.462460 8 H pz
Vector 125 Occ=0.000000D+00 E= 3.994962D+00
MO Center= 1.2D+00, -5.4D-01, 1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.216548 2 C s 14 -0.906747 1 C s
84 -0.866119 3 C dxz 78 0.781798 3 C dxz
144 -0.765045 9 H pz 147 0.688652 9 H pz
10 -0.682174 1 C s 56 0.621180 2 C dyy
143 -0.507121 9 H py 53 -0.500870 2 C dxx
Vector 126 Occ=0.000000D+00 E= 3.996730D+00
MO Center= 7.5D-01, -4.2D-01, 1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.137167 2 C s 14 -1.813820 1 C s
10 -0.999601 1 C s 53 -0.749746 2 C dxx
56 0.723745 2 C dyy 12 0.703275 1 C py
100 0.685131 5 H s 143 -0.678205 9 H py
129 -0.643012 8 H s 72 -0.581041 3 C s
Vector 127 Occ=0.000000D+00 E= 4.012377D+00
MO Center= -3.3D-01, 2.2D-01, -5.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.394186 3 C s 43 -2.395309 2 C s
45 1.752807 2 C py 68 -1.667942 3 C s
10 1.564089 1 C s 54 -1.454696 2 C dxy
40 1.379318 2 C px 39 1.229615 2 C s
56 -1.109414 2 C dyy 73 -1.100949 3 C px
Vector 128 Occ=0.000000D+00 E= 4.020437D+00
MO Center= 1.9D-01, 4.2D-02, -4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.052925 3 C s 43 1.992314 2 C s
10 -1.063650 1 C s 45 -1.048644 2 C py
54 0.989697 2 C dxy 40 -0.838543 2 C px
56 0.818872 2 C dyy 57 0.757821 2 C dyz
82 -0.723173 3 C dxx 134 -0.645345 8 H pz
Vector 129 Occ=0.000000D+00 E= 4.049977D+00
MO Center= -5.9D-01, 2.3D-01, -7.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.488990 1 C s 72 -3.420833 3 C s
39 -2.996455 2 C s 68 1.564721 3 C s
129 -1.465961 8 H s 36 -1.350352 2 C px
119 1.254845 7 H s 7 -1.243860 1 C px
44 1.213646 2 C px 99 -1.219507 5 H s
Vector 130 Occ=0.000000D+00 E= 4.116101D+00
MO Center= -1.3D+00, 9.5D-02, -3.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.920551 1 C dyz 13 0.905289 1 C pz
104 0.896795 5 H pz 107 -0.878396 5 H pz
22 0.623078 1 C dyz 9 -0.564460 1 C pz
113 0.561135 6 H py 20 0.508436 1 C dxz
26 -0.475268 1 C dxz 116 -0.471663 6 H py
Vector 131 Occ=0.000000D+00 E= 4.132002D+00
MO Center= -1.3D+00, 7.0D-01, 3.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.665042 2 C s 12 1.198164 1 C py
10 -1.141480 1 C s 41 -0.829105 2 C py
96 -0.810342 4 H py 93 0.801959 4 H py
27 0.761189 1 C dyy 54 -0.741878 2 C dxy
119 0.717950 7 H s 68 -0.688190 3 C s
Vector 132 Occ=0.000000D+00 E= 4.147505D+00
MO Center= -2.0D-01, -1.8D-01, -3.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.718495 2 C s 119 3.456440 7 H s
43 -3.319451 2 C s 56 -2.951094 2 C dyy
10 -2.860029 1 C s 14 2.816810 1 C s
35 -2.527408 2 C s 82 1.973938 3 C dxx
54 -1.920589 2 C dxy 72 1.873116 3 C s
Vector 133 Occ=0.000000D+00 E= 4.202980D+00
MO Center= 5.1D-01, -4.9D-01, 8.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.765025 3 C s 39 -3.361569 2 C s
72 -3.147585 3 C s 43 2.815185 2 C s
64 -1.860680 3 C s 70 1.834549 3 C py
10 -1.806028 1 C s 40 -1.682838 2 C px
35 1.462178 2 C s 41 1.452977 2 C py
Vector 134 Occ=0.000000D+00 E= 4.266342D+00
MO Center= -3.7D-01, 6.6D-01, -7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.533947 3 C s 39 -3.087720 2 C s
41 2.251720 2 C py 53 1.909426 2 C dxx
14 1.832177 1 C s 72 -1.814616 3 C s
85 -1.629279 3 C dyy 129 1.289860 8 H s
10 1.257857 1 C s 54 -1.213035 2 C dxy
Vector 135 Occ=0.000000D+00 E= 4.443687D+00
MO Center= 5.8D-03, 4.4D-02, 4.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.596144 1 C s 39 3.197676 2 C s
139 2.771794 9 H s 43 -2.539973 2 C s
68 -2.296453 3 C s 119 -2.173364 7 H s
82 -2.109300 3 C dxx 129 1.800571 8 H s
54 1.362997 2 C dxy 64 -1.311642 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643258D+00
MO Center= 7.3D-01, -3.4D-01, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.316709 1 C s 43 -3.713274 2 C s
129 -2.451309 8 H s 53 -2.011660 2 C dxx
85 2.020619 3 C dyy 68 1.942737 3 C s
44 1.916646 2 C px 35 -1.895127 2 C s
139 -1.856352 9 H s 6 1.735952 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913342D+00
MO Center= 5.6D-02, 3.6D-01, -9.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.247667 1 C s 53 -2.183225 2 C dxx
10 -1.919367 1 C s 139 -1.888498 9 H s
24 1.744887 1 C dxx 7 1.671519 1 C px
36 1.537225 2 C px 64 1.403827 3 C s
82 1.405651 3 C dxx 29 1.395514 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.059505D+00
MO Center= -5.3D-01, -5.0D-02, 7.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.414118 2 C px 14 1.287350 1 C s
9 -1.055580 1 C pz 74 -0.832386 3 C py
66 0.810321 3 C py 73 -0.803619 3 C px
130 -0.789715 8 H s 89 0.764746 4 H s
72 -0.741949 3 C s 22 -0.738074 1 C dyz
Vector 139 Occ=0.000000D+00 E= 5.063886D+00
MO Center= -5.4D-01, 1.5D-02, -1.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.246968 1 C s 44 1.159527 2 C px
9 1.034324 1 C pz 43 -0.967418 2 C s
73 -0.942527 3 C px 22 0.924753 1 C dyz
66 0.823311 3 C py 109 0.794550 6 H s
130 -0.783280 8 H s 20 -0.717068 1 C dxz
Vector 140 Occ=0.000000D+00 E= 5.182910D+00
MO Center= 2.8D-01, -1.0D-01, 1.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.092620 2 C s 54 -2.918379 2 C dxy
37 -2.609479 2 C py 72 -2.399646 3 C s
66 -2.385750 3 C py 119 2.298835 7 H s
83 1.791039 3 C dxy 139 -1.704078 9 H s
39 -1.543876 2 C s 65 1.466647 3 C px
Vector 141 Occ=0.000000D+00 E= 5.218491D+00
MO Center= -2.1D-01, -3.0D-02, -5.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.611176 2 C dyy 119 -2.186646 7 H s
82 -2.038067 3 C dxx 54 1.879730 2 C dxy
35 1.713996 2 C s 64 -1.436995 3 C s
72 1.361826 3 C s 45 1.344424 2 C py
8 1.303921 1 C py 43 -1.226648 2 C s
Vector 142 Occ=0.000000D+00 E= 8.654833D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.373285 2 C s 64 -5.374766 3 C s
39 -4.753941 2 C s 35 -4.434553 2 C s
68 -3.489405 3 C s 14 -2.790816 1 C s
72 -2.376758 3 C s 76 2.296662 3 C dxx
79 2.267458 3 C dyy 81 2.272907 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812534D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.147732 1 C s 6 6.676066 1 C s
21 -3.165954 1 C dyy 23 -3.177433 1 C dzz
18 -3.132535 1 C dxx 27 -2.496007 1 C dyy
24 -2.392047 1 C dxx 29 -2.399045 1 C dzz
43 -2.241980 2 C s 14 1.848168 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948993D+00
MO Center= 6.3D-01, -1.6D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.760141 2 C s 68 -5.903561 3 C s
35 4.409526 2 C s 64 -4.263189 3 C s
43 -3.791578 2 C s 72 3.793525 3 C s
50 -2.318225 2 C dyy 52 -2.307285 2 C dzz
47 -2.273014 2 C dxx 79 2.193881 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465306D+01
MO Center= 6.9D-01, -2.7D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.203709 2 C s 64 -5.099639 3 C s
39 -4.983673 2 C s 68 -4.797493 3 C s
35 -3.396047 2 C s 14 -3.350033 1 C s
60 3.349703 3 C s 31 2.803500 2 C s
72 -2.186630 3 C s 76 2.008369 3 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532346D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.657620 1 C s 6 5.671854 1 C s
2 -4.373252 1 C s 39 -3.681071 2 C s
27 -2.758732 1 C dyy 23 -2.684589 1 C dzz
21 -2.667347 1 C dyy 18 -2.623876 1 C dxx
24 -2.604370 1 C dxx 29 -2.574190 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.562108D+01
MO Center= 5.8D-01, -1.2D-01, 6.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.788564 2 C s 68 -6.663800 3 C s
43 -5.549000 2 C s 72 4.915331 3 C s
35 4.167515 2 C s 64 -3.632212 3 C s
31 -3.347359 2 C s 60 3.003800 3 C s
53 -2.501020 2 C dxx 58 -2.257988 2 C dzz
center of mass
--------------
x = 0.05173922 y = -0.00197140 z = 0.00412548
moments of inertia (a.u.)
------------------
69.388456802718 59.499513113034 -19.224375460413
59.499513113034 165.256583482215 9.851535799620
-19.224375460413 9.851535799620 218.192538801357
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.135818 -0.067909 -0.067909 0.000000
1 0 1 0 0.087921 0.043961 0.043961 0.000000
1 0 0 1 -0.010596 -0.005298 -0.005298 -0.000000
2 2 0 0 -14.575582 -58.022447 -58.022447 101.469311
2 1 1 0 0.028038 17.739281 17.739281 -35.450523
2 1 0 1 0.184411 -5.914272 -5.914272 12.012954
2 0 2 0 -14.283830 -28.800021 -28.800021 43.316211
2 0 1 1 -0.161597 3.015705 3.015705 -6.193008
2 0 0 2 -16.350156 -11.778626 -11.778626 7.207095
Task times cpu: 17.5s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17376504 0.38297500 -0.14477579
2 C 6.0000 0.31663996 0.35301400 0.00442621
3 C 6.0000 1.05048596 -0.74312900 0.15602721
4 H 1.0000 -1.65317304 0.78099000 0.75245521
5 H 1.0000 -1.56993004 -0.62542800 -0.28978379
6 H 1.0000 -1.47855004 0.99239800 -0.99518479
7 H 1.0000 0.81611696 1.31719200 -0.00639079
8 H 1.0000 0.60070296 -1.72851300 0.17532821
9 H 1.0000 2.12466796 -0.69379900 0.26951021
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8724245369
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22839
12 Bend 2 1 5 110.81267
13 Bend 2 1 6 111.53989
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62059
18 Bend 4 1 6 108.32883
19 Bend 5 1 6 108.12108
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 108.41778
24 Torsion 3 2 1 5 -10.00214
25 Torsion 3 2 1 6 -130.51679
26 Torsion 4 1 2 7 -71.02418
27 Torsion 5 1 2 7 170.55589
28 Torsion 6 1 2 7 50.04124
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17376504 0.38297500 -0.14477579
C 0.31663996 0.35301400 0.00442621
C 1.05048596 -0.74312900 0.15602721
H -1.65317304 0.78099000 0.75245521
H -1.56993004 -0.62542800 -0.28978379
H -1.47855004 0.99239800 -0.99518479
H 0.81611696 1.31719200 -0.00639079
H 0.60070296 -1.72851300 0.17532821
H 2.12466796 -0.69379900 0.26951021
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 460.2
Time prior to 1st pass: 460.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9512291484 -1.89D+02 4.03D-04 8.16D-03 464.3
d= 0,ls=0.0,diis 2 -117.9527301934 -1.50D-03 5.40D-05 5.35D-05 468.5
d= 0,ls=0.0,diis 3 -117.9527455104 -1.53D-05 1.05D-05 1.68D-06 472.7
d= 0,ls=0.0,diis 4 -117.9527453518 1.59D-07 5.80D-06 3.11D-06 477.3
Total DFT energy = -117.952745351750
One electron energy = -297.158036698882
Coulomb energy = 126.841442906644
Exchange-Corr. energy = -18.508576096415
Nuclear repulsion energy = 70.872424536902
Numeric. integr. density = 24.000002600703
Total iterative time = 17.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017920D+01
MO Center= 3.2D-01, 3.5D-01, 4.5D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452872 2 C s
39 0.068607 2 C s 43 -0.056849 2 C s
72 0.034583 3 C s 35 0.029952 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016947D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452965 1 C s
10 0.058903 1 C s 6 0.035792 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016327D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564845 3 C s 60 0.452959 3 C s
68 0.057886 3 C s 64 0.036749 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911453D-01
MO Center= 8.1D-02, 6.0D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343762 2 C s 64 0.256708 3 C s
6 0.252448 1 C s 39 0.139701 2 C s
31 -0.128639 2 C s 68 0.098218 3 C s
60 -0.096795 3 C s 2 -0.093357 1 C s
30 -0.086632 2 C s 10 0.079696 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897138D-01
MO Center= -2.6D-01, 9.9D-03, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342507 1 C s 64 -0.306804 3 C s
10 0.148796 1 C s 2 -0.126265 1 C s
68 -0.118476 3 C s 36 -0.112018 2 C px
60 0.110399 3 C s 1 -0.084242 1 C s
109 0.084142 6 H s 89 0.081619 4 H s
Vector 6 Occ=2.000000D+00 E=-5.580069D-01
MO Center= 3.8D-01, -7.8D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301109 2 C s 64 -0.232595 3 C s
119 0.140417 7 H s 39 0.133036 2 C s
6 -0.128821 1 C s 129 -0.116690 8 H s
66 0.115021 3 C py 118 0.114511 7 H s
68 -0.110524 3 C s 31 -0.101791 2 C s
Vector 7 Occ=2.000000D+00 E=-4.712956D-01
MO Center= 4.7D-01, -6.7D-02, 3.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205583 3 C px 139 0.172669 9 H s
37 0.159153 2 C py 61 0.151852 3 C px
138 0.125724 9 H s 8 0.123126 1 C py
119 0.122419 7 H s 33 0.117700 2 C py
69 0.098357 3 C px 7 -0.092866 1 C px
Vector 8 Occ=2.000000D+00 E=-4.267007D-01
MO Center= 2.0D-03, -3.4D-01, 2.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224125 3 C py 129 -0.179587 8 H s
36 0.170795 2 C px 62 0.164733 3 C py
7 -0.161515 1 C px 128 -0.123527 8 H s
37 -0.121552 2 C py 32 0.119918 2 C px
99 0.119411 5 H s 70 0.116276 3 C py
Vector 9 Occ=2.000000D+00 E=-4.189988D-01
MO Center= -1.1D+00, 5.1D-01, -6.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274149 1 C pz 89 0.203534 4 H s
5 0.195680 1 C pz 109 -0.173712 6 H s
13 0.164119 1 C pz 88 0.143057 4 H s
108 -0.122576 6 H s 38 0.098797 2 C pz
90 0.089881 4 H s 110 -0.079382 6 H s
Vector 10 Occ=2.000000D+00 E=-3.754418D-01
MO Center= -5.6D-01, 1.1D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.228394 1 C py 99 -0.180902 5 H s
4 0.164399 1 C py 65 -0.154952 3 C px
12 0.151495 1 C py 109 0.146175 6 H s
37 -0.124764 2 C py 98 -0.123812 5 H s
139 -0.120182 9 H s 61 -0.112908 3 C px
Vector 11 Occ=2.000000D+00 E=-3.497450D-01
MO Center= 3.3D-01, -4.4D-02, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.177898 7 H s 7 0.176451 1 C px
36 -0.169604 2 C px 129 -0.144478 8 H s
139 0.135080 9 H s 118 -0.131724 7 H s
37 -0.129788 2 C py 3 0.122038 1 C px
65 0.118925 3 C px 32 -0.116426 2 C px
Vector 12 Occ=2.000000D+00 E=-2.633855D-01
MO Center= 5.3D-01, -1.7D-01, 7.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274453 3 C pz 38 0.253285 2 C pz
71 0.235683 3 C pz 42 0.210807 2 C pz
63 0.183180 3 C pz 34 0.167731 2 C pz
89 -0.101722 4 H s 90 -0.087856 4 H s
109 0.081467 6 H s 9 -0.077619 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.591310D-03
MO Center= -6.1D-01, 4.8D-01, -2.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.095287 1 C s 43 -3.680741 2 C s
72 2.447744 3 C s 44 1.815358 2 C px
121 -1.620927 7 H s 45 1.265387 2 C py
91 -1.047247 4 H s 131 -1.046289 8 H s
111 -1.005600 6 H s 101 -0.973733 5 H s
Vector 14 Occ=0.000000D+00 E=-7.652396D-05
MO Center= 5.5D-01, -3.2D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.924318 3 C s 46 -0.851844 2 C pz
43 -0.827975 2 C s 75 0.764799 3 C pz
91 0.555607 4 H s 14 0.427758 1 C s
42 -0.420751 2 C pz 101 -0.407046 5 H s
45 0.361934 2 C py 71 0.356081 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.547912D-02
MO Center= 5.0D-01, 3.3D-01, 1.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.054185 1 C s 121 2.273206 7 H s
141 1.788452 9 H s 43 -1.754174 2 C s
72 -1.739787 3 C s 101 -1.608872 5 H s
45 -0.908711 2 C py 91 -0.711030 4 H s
73 -0.609400 3 C px 111 -0.581492 6 H s
Vector 16 Occ=0.000000D+00 E= 1.749442D-02
MO Center= 5.0D-01, -1.0D+00, 4.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.680436 3 C s 43 -4.018985 2 C s
131 -2.529457 8 H s 111 1.211692 6 H s
141 -1.194434 9 H s 121 1.058153 7 H s
91 0.763448 4 H s 15 0.483545 1 C px
73 -0.441961 3 C px 45 0.361371 2 C py
Vector 17 Occ=0.000000D+00 E= 3.492691D-02
MO Center= -1.4D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.786104 4 H s 111 -3.164940 6 H s
43 -3.145782 2 C s 72 2.988549 3 C s
17 -1.672121 1 C pz 45 1.098400 2 C py
73 -0.831187 3 C px 101 -0.733615 5 H s
14 0.565327 1 C s 46 0.472862 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.496746D-02
MO Center= 7.5D-01, -9.9D-02, 3.5D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.730360 9 H s 121 5.270732 7 H s
131 4.438824 8 H s 73 3.776218 3 C px
44 -2.948439 2 C px 45 -2.941012 2 C py
43 -2.529978 2 C s 74 2.380816 3 C py
111 -1.631161 6 H s 91 -1.228545 4 H s
Vector 19 Occ=0.000000D+00 E= 5.605593D-02
MO Center= -9.1D-01, -1.0D+00, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.459764 5 H s 131 -4.011342 8 H s
72 -3.071488 3 C s 43 2.631367 2 C s
111 -2.538859 6 H s 141 2.124674 9 H s
16 1.965007 1 C py 74 -1.625230 3 C py
44 1.607648 2 C px 91 -1.593935 4 H s
Vector 20 Occ=0.000000D+00 E= 7.843981D-02
MO Center= -4.4D-01, 1.3D-01, -4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.031253 2 C s 72 -10.038921 3 C s
14 -7.691049 1 C s 45 -4.444582 2 C py
121 4.242970 7 H s 15 -3.446508 1 C px
16 2.765716 1 C py 44 -2.627606 2 C px
73 2.449108 3 C px 91 -2.286765 4 H s
Vector 21 Occ=0.000000D+00 E= 8.776034D-02
MO Center= 6.0D-01, -4.0D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.463984 2 C s 72 -5.156488 3 C s
14 -3.801376 1 C s 45 -2.418480 2 C py
111 -1.865214 6 H s 121 1.866693 7 H s
73 1.772290 3 C px 91 1.195188 4 H s
15 -1.168652 1 C px 44 -1.137007 2 C px
Vector 22 Occ=0.000000D+00 E= 9.251584D-02
MO Center= -6.6D-01, -2.2D-01, 8.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.674372 2 C s 72 -8.729626 3 C s
14 -4.600781 1 C s 45 -3.908403 2 C py
17 -3.689020 1 C pz 111 -2.674937 6 H s
46 2.495560 2 C pz 73 2.227839 3 C px
121 2.127111 7 H s 74 -1.861750 3 C py
Vector 23 Occ=0.000000D+00 E= 9.908308D-02
MO Center= -4.2D-01, 1.1D+00, 1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.701232 2 C s 14 -16.581993 1 C s
72 -10.422314 3 C s 73 5.431555 3 C px
44 -5.282506 2 C px 45 -5.221493 2 C py
15 -4.976792 1 C px 121 4.866825 7 H s
141 -4.575009 9 H s 131 3.759810 8 H s
Vector 24 Occ=0.000000D+00 E= 1.123480D-01
MO Center= 5.4D-01, -1.0D-01, 8.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.589712 2 C s 14 -11.363638 1 C s
44 -5.796210 2 C px 73 4.294431 3 C px
72 -3.156464 3 C s 74 -2.223007 3 C py
15 -2.074623 1 C px 121 2.083450 7 H s
141 -2.049423 9 H s 101 1.799497 5 H s
Vector 25 Occ=0.000000D+00 E= 1.221038D-01
MO Center= -8.7D-01, 4.9D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.405752 1 C s 72 4.361256 3 C s
43 -3.907382 2 C s 101 -3.579789 5 H s
44 3.464563 2 C px 111 -2.720477 6 H s
45 2.616427 2 C py 91 -2.416322 4 H s
141 -2.240319 9 H s 121 -2.101883 7 H s
Vector 26 Occ=0.000000D+00 E= 1.376670D-01
MO Center= 2.8D-01, 9.3D-02, 6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.724018 1 C s 72 -14.567709 3 C s
44 11.835384 2 C px 15 6.864890 1 C px
74 -5.981307 3 C py 121 -5.103117 7 H s
91 2.787192 4 H s 16 -2.550487 1 C py
111 2.303358 6 H s 131 -2.138329 8 H s
Vector 27 Occ=0.000000D+00 E= 1.381223D-01
MO Center= 2.7D-01, -1.2D-01, -2.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.365077 1 C s 72 -7.288904 3 C s
43 -6.553709 2 C s 44 5.777003 2 C px
74 -4.732963 3 C py 131 -4.448004 8 H s
101 -3.599349 5 H s 121 3.501462 7 H s
15 2.773673 1 C px 141 2.309918 9 H s
Vector 28 Occ=0.000000D+00 E= 1.444690D-01
MO Center= 3.1D-01, -4.7D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.889465 3 C s 111 4.217711 6 H s
131 -3.419630 8 H s 91 -3.125208 4 H s
141 -2.681241 9 H s 17 2.633879 1 C pz
14 -2.574116 1 C s 101 2.472898 5 H s
68 -2.044703 3 C s 43 -1.988921 2 C s
Vector 29 Occ=0.000000D+00 E= 1.463064D-01
MO Center= 3.6D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.457506 8 H s 43 5.748185 2 C s
44 -5.460981 2 C px 72 -5.166358 3 C s
14 -4.766987 1 C s 101 -3.582043 5 H s
74 3.549536 3 C py 91 -3.201559 4 H s
15 -2.835712 1 C px 68 2.466934 3 C s
Vector 30 Occ=0.000000D+00 E= 1.597448D-01
MO Center= 7.2D-01, 2.8D-01, 7.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.123877 3 C s 45 11.240237 2 C py
73 -9.868761 3 C px 14 -9.724061 1 C s
121 -9.486911 7 H s 141 9.082957 9 H s
131 -5.943546 8 H s 43 3.472309 2 C s
15 -3.418898 1 C px 16 -3.037324 1 C py
Vector 31 Occ=0.000000D+00 E= 1.667916D-01
MO Center= -3.6D-01, 7.4D-02, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.018936 3 C s 43 -39.245023 2 C s
45 16.492412 2 C py 44 -16.136545 2 C px
74 14.241063 3 C py 14 -12.051391 1 C s
101 -10.094014 5 H s 16 -7.614595 1 C py
131 7.027003 8 H s 91 4.621736 4 H s
Vector 32 Occ=0.000000D+00 E= 1.865428D-01
MO Center= -9.3D-01, 5.3D-01, -5.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.022881 3 C s 43 4.865229 2 C s
111 3.197596 6 H s 131 3.039198 8 H s
73 2.587198 3 C px 110 -2.591169 6 H s
101 -2.260787 5 H s 14 2.178134 1 C s
141 -2.137785 9 H s 121 -1.787277 7 H s
Vector 33 Occ=0.000000D+00 E= 1.995925D-01
MO Center= -1.3D-01, 1.4D-01, 1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.594337 3 C s 43 -15.682027 2 C s
14 -8.559415 1 C s 73 -6.353480 3 C px
44 -6.317840 2 C px 45 5.333084 2 C py
141 3.829184 9 H s 74 3.533411 3 C py
15 -2.760090 1 C px 90 2.123850 4 H s
Vector 34 Occ=0.000000D+00 E= 2.083871D-01
MO Center= 1.5D-01, -2.6D-01, 2.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.797222 1 C s 43 -24.760533 2 C s
44 16.053616 2 C px 15 9.696283 1 C px
74 -5.559310 3 C py 72 -4.566608 3 C s
131 -4.088528 8 H s 68 3.774436 3 C s
130 -3.612696 8 H s 45 -2.406990 2 C py
Vector 35 Occ=0.000000D+00 E= 2.226133D-01
MO Center= 3.7D-01, 6.2D-03, 5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.584956 2 C s 72 -56.459099 3 C s
14 -21.578981 1 C s 45 -19.938640 2 C py
74 -10.227492 3 C py 73 6.604087 3 C px
121 6.521157 7 H s 16 5.451861 1 C py
15 -5.030449 1 C px 39 -4.406513 2 C s
Vector 36 Occ=0.000000D+00 E= 2.609355D-01
MO Center= -8.3D-02, 2.7D-01, 1.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.692467 1 C s 44 15.313802 2 C px
72 -11.437365 3 C s 74 -6.890517 3 C py
121 -6.674416 7 H s 15 6.522348 1 C px
73 -6.119786 3 C px 131 -5.662789 8 H s
141 5.665331 9 H s 43 -5.514024 2 C s
Vector 37 Occ=0.000000D+00 E= 2.889218D-01
MO Center= -1.2D+00, 2.3D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.886407 1 C s 72 -19.585040 3 C s
45 -8.135887 2 C py 10 7.941158 1 C s
73 7.048815 3 C px 90 -5.433827 4 H s
39 -5.334015 2 C s 110 -4.884917 6 H s
100 -4.652748 5 H s 121 3.828241 7 H s
Vector 38 Occ=0.000000D+00 E= 3.496771D-01
MO Center= 3.4D-01, -1.8D-01, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.973767 2 C s 14 19.490752 1 C s
72 14.720900 3 C s 73 -13.103077 3 C px
45 12.887495 2 C py 44 12.594071 2 C px
121 -8.587103 7 H s 141 7.261621 9 H s
131 -7.078322 8 H s 10 5.658451 1 C s
Vector 39 Occ=0.000000D+00 E= 3.752290D-01
MO Center= 2.8D-01, -3.1D-01, 2.8D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.548061 3 C s 68 8.761172 3 C s
39 -7.540203 2 C s 14 6.186937 1 C s
44 5.481381 2 C px 43 4.659715 2 C s
74 -4.594672 3 C py 41 3.943295 2 C py
70 3.890002 3 C py 45 -3.026196 2 C py
Vector 40 Occ=0.000000D+00 E= 4.059392D-01
MO Center= 2.5D-01, -1.2D-01, 4.9D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.303167 2 C s 68 -6.463843 3 C s
14 -6.282771 1 C s 72 -5.317030 3 C s
45 -4.009354 2 C py 44 -2.856419 2 C px
15 -2.481972 1 C px 121 2.305666 7 H s
64 2.192615 3 C s 10 1.973613 1 C s
Vector 41 Occ=0.000000D+00 E= 4.328774D-01
MO Center= -5.7D-01, 1.8D-01, -2.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.533358 2 C s 14 -8.239842 1 C s
39 -4.842941 2 C s 10 -3.713970 1 C s
73 -3.174235 3 C px 141 3.021901 9 H s
90 2.594732 4 H s 74 -2.297678 3 C py
130 -2.282623 8 H s 131 -2.255001 8 H s
Vector 42 Occ=0.000000D+00 E= 4.428858D-01
MO Center= -5.4D-01, 1.3D-01, 6.3D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.155139 2 C s 72 -10.730638 3 C s
14 -10.500796 1 C s 10 -5.124415 1 C s
45 -3.706126 2 C py 74 -3.563247 3 C py
110 3.211399 6 H s 131 -2.433176 8 H s
141 2.309495 9 H s 17 1.929164 1 C pz
Vector 43 Occ=0.000000D+00 E= 4.609625D-01
MO Center= 6.2D-01, 1.1D-01, 8.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.948533 2 C s 39 6.442151 2 C s
14 -4.742824 1 C s 44 -3.227980 2 C px
120 2.918841 7 H s 121 2.857296 7 H s
74 1.983606 3 C py 35 -1.909617 2 C s
140 1.761421 9 H s 10 -1.642661 1 C s
Vector 44 Occ=0.000000D+00 E= 4.718824D-01
MO Center= -9.8D-01, 3.8D-01, -1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.049282 3 C s 43 -10.914872 2 C s
45 7.421713 2 C py 16 -5.179487 1 C py
101 -4.665786 5 H s 68 4.411321 3 C s
74 4.194599 3 C py 10 3.828269 1 C s
44 -3.797695 2 C px 131 3.443973 8 H s
Vector 45 Occ=0.000000D+00 E= 5.069069D-01
MO Center= -1.9D-01, 8.0D-02, -2.8D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.912870 2 C s 72 -12.672506 3 C s
10 -7.538645 1 C s 45 -3.324244 2 C py
14 -3.121971 1 C s 39 2.784569 2 C s
6 2.421190 1 C s 73 1.923952 3 C px
130 1.738184 8 H s 110 1.719198 6 H s
Vector 46 Occ=0.000000D+00 E= 5.116278D-01
MO Center= -5.5D-02, -4.1D-03, 2.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.397639 1 C s 43 -7.920087 2 C s
72 5.170101 3 C s 39 -4.680662 2 C s
14 4.392080 1 C s 6 -3.525954 1 C s
130 -2.261524 8 H s 90 -2.225683 4 H s
68 2.030032 3 C s 27 -1.988384 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.276261D-01
MO Center= 5.2D-01, -1.1D-01, 6.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 1.930249 2 C py 72 1.847052 3 C s
68 1.675773 3 C s 121 -1.060383 7 H s
14 -0.989779 1 C s 13 0.933767 1 C pz
120 -0.933152 7 H s 43 -0.817922 2 C s
110 0.816652 6 H s 91 0.764609 4 H s
Vector 48 Occ=0.000000D+00 E= 5.390893D-01
MO Center= 3.3D-01, -5.9D-01, 1.0D-01, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.472579 3 C s 68 -11.309077 3 C s
39 8.893823 2 C s 43 -8.302112 2 C s
10 -4.895295 1 C s 64 3.603951 3 C s
44 -3.581585 2 C px 14 -3.367982 1 C s
35 -3.005249 2 C s 121 2.550815 7 H s
Vector 49 Occ=0.000000D+00 E= 5.522394D-01
MO Center= 3.6D-01, 7.9D-02, 1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.977092 2 C s 72 -12.585739 3 C s
10 7.826476 1 C s 68 -5.676564 3 C s
140 3.576862 9 H s 39 -3.435257 2 C s
45 -3.272759 2 C py 14 -3.115959 1 C s
74 -2.782102 3 C py 6 -2.593856 1 C s
Vector 50 Occ=0.000000D+00 E= 5.602835D-01
MO Center= -2.5D-01, 2.3D-01, 4.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.809250 1 C s 43 -5.494953 2 C s
39 4.631433 2 C s 10 3.541356 1 C s
44 3.517488 2 C px 90 -2.766569 4 H s
91 2.517273 4 H s 15 2.120060 1 C px
120 -1.996605 7 H s 13 1.846633 1 C pz
Vector 51 Occ=0.000000D+00 E= 5.631481D-01
MO Center= -2.8D-01, 2.5D-01, -5.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.370921 1 C s 72 -7.080065 3 C s
44 6.689474 2 C px 68 4.930897 3 C s
10 3.707042 1 C s 15 3.158063 1 C px
110 -3.088867 6 H s 74 -2.737153 3 C py
43 -2.683013 2 C s 111 2.497848 6 H s
Vector 52 Occ=0.000000D+00 E= 5.847394D-01
MO Center= -6.2D-01, -5.7D-01, -1.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.102241 2 C s 72 -14.481212 3 C s
10 -9.938229 1 C s 45 -5.148378 2 C py
14 -5.035211 1 C s 68 4.978922 3 C s
100 4.397742 5 H s 39 -3.661475 2 C s
6 2.744000 1 C s 131 2.622933 8 H s
Vector 53 Occ=0.000000D+00 E= 5.990902D-01
MO Center= -7.1D-02, 1.6D-01, 2.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.497601 2 C s 39 -4.639071 2 C s
72 -4.643365 3 C s 14 -2.898480 1 C s
10 2.414182 1 C s 91 -2.201229 4 H s
111 1.937754 6 H s 13 -1.888459 1 C pz
68 1.449269 3 C s 110 -1.377798 6 H s
Vector 54 Occ=0.000000D+00 E= 6.051941D-01
MO Center= -1.2D-01, 1.3D-01, -2.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.028933 2 C s 72 -17.391512 3 C s
39 -14.678776 2 C s 10 9.670305 1 C s
45 -5.711040 2 C py 14 -4.497569 1 C s
35 3.620281 2 C s 68 3.617559 3 C s
15 -3.496314 1 C px 11 3.305190 1 C px
Vector 55 Occ=0.000000D+00 E= 6.426072D-01
MO Center= 4.2D-01, 4.1D-02, 2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.899163 1 C s 43 2.954522 2 C s
39 -2.875880 2 C s 72 -2.642462 3 C s
90 -2.024931 4 H s 13 1.940529 1 C pz
6 -1.044750 1 C s 42 -0.985896 2 C pz
14 0.957561 1 C s 40 0.902136 2 C px
Vector 56 Occ=0.000000D+00 E= 6.753748D-01
MO Center= 4.8D-01, -8.9D-02, 2.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.698770 2 C s 14 3.466238 1 C s
39 2.245311 2 C s 10 -1.992613 1 C s
44 1.582311 2 C px 72 1.553388 3 C s
42 -1.251442 2 C pz 13 1.172863 1 C pz
73 -1.157853 3 C px 45 1.027283 2 C py
Vector 57 Occ=0.000000D+00 E= 6.883414D-01
MO Center= 8.6D-01, -2.5D-01, 8.1D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.807645 1 C s 43 -15.196698 2 C s
44 10.894078 2 C px 73 -9.232877 3 C px
45 8.757310 2 C py 72 8.213875 3 C s
120 -6.426209 7 H s 121 -5.908152 7 H s
130 -5.828971 8 H s 140 4.626551 9 H s
Vector 58 Occ=0.000000D+00 E= 7.047129D-01
MO Center= -9.1D-01, 2.2D-01, -6.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.004976 1 C s 43 -9.804136 2 C s
10 -9.708716 1 C s 72 -6.908264 3 C s
44 5.459167 2 C px 15 4.660493 1 C px
39 4.335127 2 C s 40 -4.322579 2 C px
11 -3.971810 1 C px 45 -3.045150 2 C py
Vector 59 Occ=0.000000D+00 E= 7.244957D-01
MO Center= 7.4D-01, -2.0D-01, 6.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.563112 3 C s 43 -22.311950 2 C s
39 15.647423 2 C s 68 -15.592094 3 C s
45 7.442552 2 C py 74 6.794428 3 C py
41 -6.716937 2 C py 70 -6.593667 3 C py
44 -5.894921 2 C px 40 5.278126 2 C px
Vector 60 Occ=0.000000D+00 E= 7.838680D-01
MO Center= -1.4D-01, 3.8D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.956857 1 C s 72 -4.417628 3 C s
41 4.217402 2 C py 68 3.450256 3 C s
43 -3.224837 2 C s 45 -3.044014 2 C py
119 -2.469909 7 H s 121 2.042004 7 H s
12 -2.011072 1 C py 15 1.505955 1 C px
Vector 61 Occ=0.000000D+00 E= 7.963060D-01
MO Center= 1.8D-01, -2.3D-01, -5.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.319623 2 C s 10 -4.633022 1 C s
69 4.002832 3 C px 40 -3.743813 2 C px
43 -3.691371 2 C s 68 -3.007352 3 C s
72 2.813358 3 C s 41 -2.783318 2 C py
73 -2.708740 3 C px 44 2.179882 2 C px
Vector 62 Occ=0.000000D+00 E= 8.622953D-01
MO Center= -1.3D+00, 3.0D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.412746 3 C px 40 1.330254 2 C px
41 1.122905 2 C py 72 -1.002168 3 C s
10 0.932178 1 C s 14 0.833972 1 C s
68 0.689427 3 C s 107 -0.689364 5 H pz
96 -0.663356 4 H py 139 0.655011 9 H s
Vector 63 Occ=0.000000D+00 E= 9.150648D-01
MO Center= 1.0D+00, -9.6D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.823918 1 C s 69 3.617857 3 C px
40 -3.347193 2 C px 43 -3.347237 2 C s
44 2.823651 2 C px 70 2.171975 3 C py
39 1.884355 2 C s 139 -1.725609 9 H s
72 -1.659832 3 C s 15 1.386120 1 C px
Vector 64 Occ=0.000000D+00 E= 9.358976D-01
MO Center= 8.5D-02, 9.6D-02, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.949868 3 C s 39 -1.424572 2 C s
42 -1.302858 2 C pz 41 1.132109 2 C py
43 -1.037054 2 C s 71 1.009533 3 C pz
14 0.982531 1 C s 86 0.855609 3 C dyz
147 -0.825506 9 H pz 109 0.673000 6 H s
Vector 65 Occ=0.000000D+00 E= 9.424332D-01
MO Center= 2.3D-01, -2.2D-02, 2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.723031 1 C s 72 6.294550 3 C s
39 -5.859103 2 C s 40 5.784724 2 C px
11 3.248956 1 C px 45 3.077372 2 C py
14 -2.417104 1 C s 120 -1.804993 7 H s
69 -1.702074 3 C px 43 -1.265822 2 C s
Vector 66 Occ=0.000000D+00 E= 1.001874D+00
MO Center= 4.5D-02, 1.9D-01, 3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.501294 1 C s 28 1.465937 1 C dyz
109 1.211565 6 H s 39 -1.000343 2 C s
10 0.928560 1 C s 26 -0.895012 1 C dxz
57 0.728592 2 C dyz 89 -0.699379 4 H s
127 -0.699819 7 H pz 6 -0.661947 1 C s
Vector 67 Occ=0.000000D+00 E= 1.012033D+00
MO Center= 6.9D-01, -4.0D-01, 9.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.941529 1 C s 39 -1.706705 2 C s
42 1.588494 2 C pz 71 -1.479724 3 C pz
137 1.133632 8 H pz 127 -0.969710 7 H pz
13 -0.877236 1 C pz 72 0.858181 3 C s
41 0.578847 2 C py 40 0.527097 2 C px
Vector 68 Occ=0.000000D+00 E= 1.055296D+00
MO Center= -3.6D-02, -1.3D-02, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.694857 2 C s 10 -7.195430 1 C s
41 -4.586472 2 C py 35 -3.560402 2 C s
43 -3.311978 2 C s 68 -2.715071 3 C s
72 2.642989 3 C s 6 2.325618 1 C s
58 -2.283281 2 C dzz 27 1.959980 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.095350D+00
MO Center= -7.9D-01, 4.6D-02, -1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.547126 2 C s 72 -6.058428 3 C s
14 -4.233392 1 C s 45 -3.530016 2 C py
12 -3.033488 1 C py 68 -2.348850 3 C s
16 2.185517 1 C py 39 -2.192514 2 C s
99 -1.839195 5 H s 101 1.793670 5 H s
Vector 70 Occ=0.000000D+00 E= 1.105483D+00
MO Center= -2.0D-01, -1.5D-01, -3.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.228584 2 C s 39 -3.080417 2 C s
72 -2.872973 3 C s 68 -2.347270 3 C s
13 -2.186696 1 C pz 14 -1.934372 1 C s
35 1.880336 2 C s 10 1.821401 1 C s
45 -1.621184 2 C py 89 1.543132 4 H s
Vector 71 Occ=0.000000D+00 E= 1.138059D+00
MO Center= 6.3D-02, -2.6D-01, 3.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.039652 1 C s 43 -4.982645 2 C s
68 3.929628 3 C s 70 3.628868 3 C py
40 -3.391819 2 C px 41 3.018317 2 C py
44 2.707898 2 C px 12 -2.229678 1 C py
35 -2.212972 2 C s 15 1.756973 1 C px
Vector 72 Occ=0.000000D+00 E= 1.161637D+00
MO Center= -5.2D-01, 2.9D-02, -2.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.934097 2 C s 13 2.766415 1 C pz
72 -2.752957 3 C s 14 -2.561811 1 C s
12 1.818232 1 C py 68 -1.367527 3 C s
41 -1.351093 2 C py 89 -1.281044 4 H s
84 1.256094 3 C dxz 10 -1.228349 1 C s
Vector 73 Occ=0.000000D+00 E= 1.180214D+00
MO Center= -7.8D-01, 2.2D-01, -7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.802434 1 C s 43 -4.800075 2 C s
72 4.443063 3 C s 11 3.859561 1 C px
35 -2.697152 2 C s 64 2.509888 3 C s
56 -2.330920 2 C dyy 53 -1.683651 2 C dxx
85 1.677798 3 C dyy 82 1.652589 3 C dxx
Vector 74 Occ=0.000000D+00 E= 1.199368D+00
MO Center= -2.8D-01, 1.2D-01, 9.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.130182 1 C s 68 3.848258 3 C s
39 -3.578518 2 C s 12 -2.561021 1 C py
64 -2.045093 3 C s 45 1.913065 2 C py
82 -1.867063 3 C dxx 40 1.819088 2 C px
120 -1.767451 7 H s 6 -1.747484 1 C s
Vector 75 Occ=0.000000D+00 E= 1.226284D+00
MO Center= -5.4D-02, 9.7D-02, 4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.739562 3 C s 39 -3.682412 2 C s
64 -3.026362 3 C s 69 -2.368196 3 C px
85 -2.130987 3 C dyy 41 1.843003 2 C py
82 -1.846738 3 C dxx 87 -1.772474 3 C dzz
89 -1.603576 4 H s 86 -1.567886 3 C dyz
Vector 76 Occ=0.000000D+00 E= 1.263609D+00
MO Center= 1.6D-01, 5.6D-02, -2.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.853781 3 C s 64 -2.763323 3 C s
10 -2.348618 1 C s 69 -2.095669 3 C px
72 -1.925224 3 C s 87 -1.930046 3 C dzz
85 -1.907450 3 C dyy 82 -1.817620 3 C dxx
41 1.691324 2 C py 39 -1.626846 2 C s
Vector 77 Occ=0.000000D+00 E= 1.298587D+00
MO Center= 2.9D-01, -6.5D-02, 4.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.789743 3 C s 72 -6.032268 3 C s
39 -4.745124 2 C s 43 4.733862 2 C s
10 -4.703093 1 C s 11 -2.967121 1 C px
70 2.725850 3 C py 40 -2.300291 2 C px
35 2.042401 2 C s 41 2.047787 2 C py
Vector 78 Occ=0.000000D+00 E= 1.303055D+00
MO Center= -4.3D-01, 6.7D-01, -1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.360940 1 C s 68 -8.497939 3 C s
72 8.217408 3 C s 40 7.555333 2 C px
43 -6.241300 2 C s 70 -2.920357 3 C py
41 -2.858893 2 C py 11 2.475807 1 C px
45 2.167762 2 C py 44 -2.113817 2 C px
Vector 79 Occ=0.000000D+00 E= 1.385707D+00
MO Center= -5.0D-02, 8.7D-03, -8.1D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.885234 2 C s 43 -16.910428 2 C s
72 12.738143 3 C s 68 -7.834176 3 C s
41 -4.347905 2 C py 35 -3.964509 2 C s
58 -3.571371 2 C dzz 45 3.044678 2 C py
69 2.917371 3 C px 56 -2.861458 2 C dyy
Vector 80 Occ=0.000000D+00 E= 1.391689D+00
MO Center= -4.9D-01, 4.8D-01, -1.8D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.520069 2 C s 43 -3.280700 2 C s
72 2.446310 3 C s 13 -2.345667 1 C pz
68 -2.225484 3 C s 57 -1.794994 2 C dyz
110 -1.691866 6 H s 90 1.612995 4 H s
84 1.521267 3 C dxz 89 1.409917 4 H s
Vector 81 Occ=0.000000D+00 E= 1.412146D+00
MO Center= -5.0D-01, 1.5D-01, 9.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.261490 3 C s 43 -5.362391 2 C s
99 -2.866722 5 H s 44 -2.625308 2 C px
27 2.523478 1 C dyy 10 -2.470453 1 C s
74 2.398007 3 C py 6 2.195796 1 C s
12 -2.176425 1 C py 45 2.122200 2 C py
Vector 82 Occ=0.000000D+00 E= 1.421932D+00
MO Center= 3.6D-01, 1.2D-01, 7.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.539789 3 C s 72 -3.801121 3 C s
10 -3.524044 1 C s 70 3.492451 3 C py
41 3.163301 2 C py 43 3.158204 2 C s
129 2.175765 8 H s 83 -2.026906 3 C dxy
39 -1.832998 2 C s 25 -1.727448 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.444777D+00
MO Center= -6.8D-01, 1.5D-01, -1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.101369 1 C dyz 10 -2.853099 1 C s
89 -2.535349 4 H s 68 -2.314043 3 C s
57 -2.251070 2 C dyz 109 2.142712 6 H s
39 1.972023 2 C s 13 1.939096 1 C pz
41 -1.787072 2 C py 6 1.622044 1 C s
Vector 84 Occ=0.000000D+00 E= 1.450028D+00
MO Center= -3.6D-01, -2.5D-01, -1.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.858320 1 C s 39 -7.193966 2 C s
72 -5.853006 3 C s 43 5.090022 2 C s
29 -4.483151 1 C dzz 6 -3.869887 1 C s
68 3.883425 3 C s 24 -3.219157 1 C dxx
109 2.668382 6 H s 44 2.440048 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478566D+00
MO Center= 5.2D-01, -4.1D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.629067 3 C s 10 8.825264 1 C s
72 -7.046601 3 C s 39 -6.381780 2 C s
85 -4.741067 3 C dyy 64 -4.184008 3 C s
35 3.629957 2 C s 6 -3.398505 1 C s
27 -3.038395 1 C dyy 82 -3.053421 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511741D+00
MO Center= 5.8D-01, -1.0D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.407189 1 C s 68 7.345500 3 C s
43 -6.340628 2 C s 44 6.195942 2 C px
130 -3.975599 8 H s 73 -3.377049 3 C px
39 -3.268679 2 C s 45 3.052565 2 C py
10 2.987142 1 C s 121 -2.927383 7 H s
Vector 87 Occ=0.000000D+00 E= 1.521056D+00
MO Center= 1.3D-01, 2.7D-01, 3.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.694166 2 C s 43 -3.532719 2 C s
26 -3.506332 1 C dxz 89 -2.816627 4 H s
14 2.777017 1 C s 120 -2.406812 7 H s
73 -2.358581 3 C px 45 2.308904 2 C py
44 2.169753 2 C px 55 -2.064767 2 C dxz
Vector 88 Occ=0.000000D+00 E= 1.535401D+00
MO Center= 5.1D-01, 2.4D-01, -3.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.372320 2 C s 39 8.990997 2 C s
14 6.861555 1 C s 72 5.624353 3 C s
45 4.685954 2 C py 73 -4.265008 3 C px
44 3.866131 2 C px 120 -3.610613 7 H s
68 -2.874228 3 C s 70 -2.693480 3 C py
Vector 89 Occ=0.000000D+00 E= 1.551824D+00
MO Center= -5.7D-01, -6.5D-02, -4.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.658985 1 C s 10 8.296478 1 C s
43 -8.303435 2 C s 72 3.958489 3 C s
39 3.011363 2 C s 100 -2.847974 5 H s
129 2.582865 8 H s 68 -2.477630 3 C s
24 -2.378714 1 C dxx 139 -2.381511 9 H s
Vector 90 Occ=0.000000D+00 E= 1.591645D+00
MO Center= -8.8D-01, 1.8D-01, -8.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.978537 1 C s 72 -7.003769 3 C s
6 6.289780 1 C s 27 4.120597 1 C dyy
10 -3.924577 1 C s 29 3.663888 1 C dzz
109 -3.646901 6 H s 11 -2.950890 1 C px
89 -2.844914 4 H s 45 -2.767681 2 C py
Vector 91 Occ=0.000000D+00 E= 1.718808D+00
MO Center= -2.6D-01, 5.0D-01, -3.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.492033 1 C s 54 5.162978 2 C dxy
43 -4.751196 2 C s 25 4.373143 1 C dxy
10 -3.977235 1 C s 39 3.733407 2 C s
99 -3.372250 5 H s 6 3.065284 1 C s
56 -2.876850 2 C dyy 27 2.773290 1 C dyy
Vector 92 Occ=0.000000D+00 E= 1.855570D+00
MO Center= 1.7D-01, 8.8D-03, 3.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.734119 7 H s 56 7.042407 2 C dyy
82 -6.632682 3 C dxx 139 6.465575 9 H s
10 6.208070 1 C s 54 5.586477 2 C dxy
35 3.905566 2 C s 72 3.571437 3 C s
43 -3.124899 2 C s 64 -2.876729 3 C s
Vector 93 Occ=0.000000D+00 E= 1.995204D+00
MO Center= 4.2D-01, -2.2D-02, 4.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.619136 2 C dxx 64 -6.521699 3 C s
14 -6.385158 1 C s 129 6.389678 8 H s
6 -5.984951 1 C s 85 -5.961925 3 C dyy
43 5.838470 2 C s 10 5.657434 1 C s
82 -5.345015 3 C dxx 35 4.708513 2 C s
Vector 94 Occ=0.000000D+00 E= 2.581817D+00
MO Center= -9.5D-01, 4.3D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.960176 2 C s 109 -2.801842 6 H s
72 -2.579156 3 C s 89 2.114912 4 H s
13 -1.627618 1 C pz 17 1.158826 1 C pz
108 1.059685 6 H s 45 -0.912746 2 C py
88 -0.907176 4 H s 91 -0.907323 4 H s
Vector 95 Occ=0.000000D+00 E= 2.684751D+00
MO Center= -1.0D+00, -1.7D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.688095 2 C s 99 3.714361 5 H s
68 -3.456142 3 C s 10 -3.317457 1 C s
139 -2.798648 9 H s 82 2.365772 3 C dxx
12 2.220473 1 C py 35 -2.074460 2 C s
64 1.997610 3 C s 56 -1.984492 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.743833D+00
MO Center= 5.7D-01, -5.2D-03, 6.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.100133 7 H s 129 -3.435584 8 H s
39 3.083840 2 C s 35 -2.746224 2 C s
56 -2.583002 2 C dyy 68 -2.130933 3 C s
64 2.080492 3 C s 41 -1.952413 2 C py
72 1.847307 3 C s 10 -1.810677 1 C s
Vector 97 Occ=0.000000D+00 E= 2.759910D+00
MO Center= 3.6D-01, 5.1D-02, 1.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.568989 6 H s 89 -1.114632 4 H s
38 1.089717 2 C pz 67 0.964009 3 C pz
39 -0.893590 2 C s 34 -0.886448 2 C pz
119 -0.884371 7 H s 13 0.831351 1 C pz
26 -0.808223 1 C dxz 63 -0.789621 3 C pz
Vector 98 Occ=0.000000D+00 E= 2.811297D+00
MO Center= 5.1D-01, -2.2D-01, 1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.527575 3 C s 139 3.590118 9 H s
14 -3.332686 1 C s 129 3.057811 8 H s
43 -2.873730 2 C s 68 -2.508190 3 C s
45 2.234096 2 C py 89 -2.196667 4 H s
109 -2.025314 6 H s 39 1.960960 2 C s
Vector 99 Occ=0.000000D+00 E= 2.898115D+00
MO Center= 7.1D-01, -3.2D-01, 8.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.283023 2 C pz 67 -1.249099 3 C pz
63 0.880202 3 C pz 34 -0.859339 2 C pz
72 0.781458 3 C s 86 -0.710147 3 C dyz
43 -0.671140 2 C s 26 -0.540670 1 C dxz
57 -0.525678 2 C dyz 84 0.522285 3 C dxz
Vector 100 Occ=0.000000D+00 E= 2.943904D+00
MO Center= 5.8D-01, -3.5D-01, 9.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.870144 9 H s 69 -2.968718 3 C px
6 -2.738017 1 C s 39 -2.746592 2 C s
99 2.559540 5 H s 53 2.151339 2 C dxx
35 2.120078 2 C s 119 -2.077529 7 H s
89 1.966877 4 H s 64 -1.880607 3 C s
Vector 101 Occ=0.000000D+00 E= 3.044408D+00
MO Center= -3.4D-01, 7.7D-02, -4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.417432 1 C s 43 -4.642683 2 C s
129 3.960222 8 H s 64 -3.803042 3 C s
109 3.549905 6 H s 6 -3.421883 1 C s
89 3.374754 4 H s 85 -2.915606 3 C dyy
99 2.860422 5 H s 82 -2.645636 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113331D+00
MO Center= -1.3D-01, 1.7D-01, -7.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.950361 6 H s 13 1.140101 1 C pz
89 -1.056631 4 H s 12 -0.855416 1 C py
51 -0.844514 2 C dyz 99 -0.789379 5 H s
78 -0.783129 3 C dxz 28 0.760019 1 C dyz
54 -0.630604 2 C dxy 57 0.611071 2 C dyz
Vector 103 Occ=0.000000D+00 E= 3.151348D+00
MO Center= -4.7D-01, 1.2D-01, 2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.907251 1 C s 89 -2.543271 4 H s
119 -1.706279 7 H s 40 1.475238 2 C px
53 1.359227 2 C dxx 35 1.299320 2 C s
70 -1.073878 3 C py 39 -0.996266 2 C s
13 0.938917 1 C pz 12 0.933261 1 C py
Vector 104 Occ=0.000000D+00 E= 3.162145D+00
MO Center= 6.4D-01, -4.4D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.155658 3 C dyz 26 1.096680 1 C dxz
109 -0.883925 6 H s 13 -0.865879 1 C pz
10 0.859991 1 C s 49 0.819849 2 C dxz
89 0.811441 4 H s 14 -0.723159 1 C s
78 0.675564 3 C dxz 40 0.670329 2 C px
Vector 105 Occ=0.000000D+00 E= 3.173082D+00
MO Center= 4.2D-01, -2.6D-01, 4.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.259658 3 C s 43 2.184849 2 C s
68 -1.950271 3 C s 139 -1.919012 9 H s
82 1.892666 3 C dxx 54 1.525253 2 C dxy
72 -1.475577 3 C s 39 -1.419211 2 C s
99 -1.145858 5 H s 83 1.134484 3 C dxy
Vector 106 Occ=0.000000D+00 E= 3.206358D+00
MO Center= -8.1D-02, 1.2D-01, 3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.002822 1 C s 40 2.974882 2 C px
119 -2.341918 7 H s 41 1.753450 2 C py
70 -1.556761 3 C py 99 -1.534051 5 H s
109 -1.454214 6 H s 69 -1.402533 3 C px
43 1.349099 2 C s 11 1.276133 1 C px
Vector 107 Occ=0.000000D+00 E= 3.232949D+00
MO Center= -5.5D-01, 1.5D-01, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.508046 3 C s 99 1.436479 5 H s
43 -1.384174 2 C s 14 1.354345 1 C s
25 -1.140477 1 C dxy 28 -1.089161 1 C dyz
109 -1.076707 6 H s 70 0.841819 3 C py
45 0.831089 2 C py 39 -0.823110 2 C s
Vector 108 Occ=0.000000D+00 E= 3.240131D+00
MO Center= 1.2D-01, -1.1D-01, 7.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.877706 3 C s 41 2.119501 2 C py
43 -2.126269 2 C s 69 -1.845646 3 C px
10 1.814257 1 C s 40 1.640853 2 C px
83 -1.553318 3 C dxy 25 -1.401677 1 C dxy
72 1.375035 3 C s 39 -1.211333 2 C s
Vector 109 Occ=0.000000D+00 E= 3.390905D+00
MO Center= 4.5D-01, -1.7D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.603051 1 C s 40 4.717338 2 C px
72 4.211044 3 C s 39 -3.046457 2 C s
11 2.546840 1 C px 43 -2.377145 2 C s
45 2.244820 2 C py 68 -2.053427 3 C s
85 -1.775058 3 C dyy 120 -1.706583 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414980D+00
MO Center= -1.4D-01, 2.2D-01, -3.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.828670 3 C s 43 -2.271294 2 C s
10 2.245733 1 C s 68 -1.642676 3 C s
40 1.382336 2 C px 11 1.191891 1 C px
89 1.133362 4 H s 6 -1.041272 1 C s
26 0.970622 1 C dxz 27 -0.955494 1 C dyy
Vector 111 Occ=0.000000D+00 E= 3.436826D+00
MO Center= -4.4D-02, 1.8D-01, -1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.371638 3 C s 68 3.998878 3 C s
43 2.989491 2 C s 44 2.462111 2 C px
109 -2.454435 6 H s 41 2.312618 2 C py
39 -2.023505 2 C s 6 1.987762 1 C s
89 -1.904515 4 H s 74 -1.745066 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483609D+00
MO Center= 1.9D-01, -2.9D-01, 2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.964744 9 H s 64 -1.939174 3 C s
65 -1.939082 3 C px 145 -1.687684 9 H px
82 -1.635549 3 C dxx 25 1.388297 1 C dxy
10 -1.244968 1 C s 14 -0.988403 1 C s
39 0.947315 2 C s 85 -0.914981 3 C dyy
Vector 113 Occ=0.000000D+00 E= 3.525691D+00
MO Center= -3.7D-01, 2.0D-01, -7.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.759129 6 H s 13 1.745484 1 C pz
28 1.531406 1 C dyz 55 1.465711 2 C dxz
129 -1.389313 8 H s 99 1.347623 5 H s
26 1.336722 1 C dxz 64 1.164542 3 C s
6 -1.015085 1 C s 27 -1.004246 1 C dyy
Vector 114 Occ=0.000000D+00 E= 3.539495D+00
MO Center= -2.5D-01, 5.7D-02, 1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.140182 5 H s 129 -2.760580 8 H s
64 2.617672 3 C s 68 -2.043456 3 C s
8 1.926303 1 C py 85 1.867904 3 C dyy
12 1.720297 1 C py 139 -1.585335 9 H s
39 1.475472 2 C s 6 -1.428529 1 C s
Vector 115 Occ=0.000000D+00 E= 3.595636D+00
MO Center= -6.5D-01, 2.0D-01, -5.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.372935 4 H s 9 -2.974623 1 C pz
109 -2.420834 6 H s 13 -2.175654 1 C pz
28 -2.183061 1 C dyz 39 1.862734 2 C s
43 -1.695163 2 C s 129 -1.463289 8 H s
26 1.352888 1 C dxz 66 -1.222862 3 C py
Vector 116 Occ=0.000000D+00 E= 3.608777D+00
MO Center= -2.4D-01, 1.3D-01, -5.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.407557 2 C s 109 2.350443 6 H s
119 -2.111107 7 H s 43 -2.061839 2 C s
53 2.003674 2 C dxx 11 -1.930477 1 C px
14 1.853704 1 C s 99 -1.842663 5 H s
8 -1.664819 1 C py 35 1.651294 2 C s
Vector 117 Occ=0.000000D+00 E= 3.664744D+00
MO Center= -1.0D-01, -7.1D-03, -4.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.449002 2 C s 43 -4.397617 2 C s
64 -4.373571 3 C s 129 4.214896 8 H s
85 -3.588860 3 C dyy 53 3.079826 2 C dxx
139 3.076856 9 H s 82 -2.957151 3 C dxx
14 2.616604 1 C s 35 2.309725 2 C s
Vector 118 Occ=0.000000D+00 E= 3.677584D+00
MO Center= 4.6D-01, -9.3D-02, 4.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.753508 2 C s 43 -1.404007 2 C s
72 1.194346 3 C s 99 1.194243 5 H s
57 1.149265 2 C dyz 86 1.104058 3 C dyz
51 -1.058935 2 C dyz 41 -1.044881 2 C py
55 -0.989685 2 C dxz 64 -0.984762 3 C s
Vector 119 Occ=0.000000D+00 E= 3.745196D+00
MO Center= 1.4D-02, 1.1D-01, -5.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.543106 2 C dxy 83 -3.055120 3 C dxy
72 -2.225274 3 C s 37 2.208249 2 C py
119 -2.083376 7 H s 66 1.982823 3 C py
14 1.895212 1 C s 25 1.884276 1 C dxy
129 1.811578 8 H s 53 1.449677 2 C dxx
Vector 120 Occ=0.000000D+00 E= 3.790410D+00
MO Center= -6.0D-01, 1.1D-01, -1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.366521 1 C s 139 2.099565 9 H s
68 2.038287 3 C s 44 1.997832 2 C px
83 -1.979960 3 C dxy 41 1.782231 2 C py
129 1.726619 8 H s 72 -1.607878 3 C s
40 -1.461716 2 C px 54 1.413743 2 C dxy
Vector 121 Occ=0.000000D+00 E= 3.820246D+00
MO Center= -4.2D-01, 6.5D-02, 2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.251416 7 H s 56 -2.873203 2 C dyy
129 2.170521 8 H s 43 -1.830699 2 C s
54 -1.774583 2 C dxy 6 -1.748854 1 C s
35 -1.688503 2 C s 29 -1.623283 1 C dzz
44 1.480273 2 C px 14 1.460064 1 C s
Vector 122 Occ=0.000000D+00 E= 3.830961D+00
MO Center= 1.3D-01, -2.4D-01, 7.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.554402 9 H s 82 -4.026639 3 C dxx
119 -3.750212 7 H s 54 3.030089 2 C dxy
56 2.542709 2 C dyy 65 -2.368529 3 C px
64 -1.693195 3 C s 145 -1.617567 9 H px
68 1.590998 3 C s 37 1.484830 2 C py
Vector 123 Occ=0.000000D+00 E= 3.935671D+00
MO Center= 9.2D-01, -9.8D-02, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.754580 2 C s 124 -0.698200 7 H pz
72 -0.661306 3 C s 144 -0.657130 9 H pz
55 -0.635445 2 C dxz 134 -0.588432 8 H pz
127 0.574508 7 H pz 137 0.513763 8 H pz
49 0.500806 2 C dxz 86 0.498297 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.951471D+00
MO Center= -9.4D-01, 2.4D-01, 4.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.947212 1 C dxz 68 -0.844846 3 C s
89 0.808411 4 H s 72 -0.783811 3 C s
92 0.668635 4 H px 9 -0.628296 1 C pz
97 -0.623244 4 H pz 112 -0.604908 6 H px
39 0.586916 2 C s 20 -0.582926 1 C dxz
Vector 125 Occ=0.000000D+00 E= 3.992182D+00
MO Center= 8.1D-01, -5.6D-01, 5.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.018635 2 C s 14 -1.641408 1 C s
10 -1.103161 1 C s 56 0.874582 2 C dyy
53 -0.816468 2 C dxx 143 -0.795807 9 H py
12 0.692565 1 C py 100 0.657391 5 H s
119 -0.592786 7 H s 72 -0.575614 3 C s
Vector 126 Occ=0.000000D+00 E= 3.996376D+00
MO Center= 1.1D+00, -3.7D-01, 2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.013812 1 C s 43 -1.013123 2 C s
84 -0.862771 3 C dxz 144 -0.860804 9 H pz
78 0.809531 3 C dxz 147 0.758249 9 H pz
57 0.504866 2 C dyz 55 0.456983 2 C dxz
127 -0.428670 7 H pz 129 0.419127 8 H s
Vector 127 Occ=0.000000D+00 E= 4.011786D+00
MO Center= -1.3D-01, 7.6D-02, -2.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.646047 3 C s 43 -1.695416 2 C s
68 -1.394453 3 C s 45 1.365317 2 C py
10 1.178472 1 C s 40 1.088082 2 C px
54 -1.091679 2 C dxy 39 1.021585 2 C s
73 -0.853959 3 C px 56 -0.782190 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.023805D+00
MO Center= -2.8D-02, 1.5D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.973971 3 C s 43 2.905346 2 C s
10 -1.519741 1 C s 45 -1.521184 2 C py
54 1.509791 2 C dxy 40 -1.210809 2 C px
56 1.095290 2 C dyy 82 -1.065951 3 C dxx
8 0.883611 1 C py 73 0.883739 3 C px
Vector 129 Occ=0.000000D+00 E= 4.049756D+00
MO Center= -6.0D-01, 2.3D-01, -8.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.500867 1 C s 72 -3.379180 3 C s
39 -2.987330 2 C s 68 1.594409 3 C s
129 -1.442641 8 H s 36 -1.352126 2 C px
119 1.285313 7 H s 7 -1.241518 1 C px
99 -1.212806 5 H s 27 1.200601 1 C dyy
Vector 130 Occ=0.000000D+00 E= 4.115930D+00
MO Center= -1.3D+00, 1.7D-01, -4.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.908162 1 C pz 104 0.853083 5 H pz
107 -0.835565 5 H pz 28 -0.798091 1 C dyz
43 0.652970 2 C s 72 -0.606040 3 C s
113 0.598109 6 H py 9 -0.547383 1 C pz
22 0.540211 1 C dyz 116 -0.513331 6 H py
Vector 131 Occ=0.000000D+00 E= 4.133729D+00
MO Center= -1.4D+00, 6.3D-01, 1.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.226859 1 C py 39 1.188879 2 C s
93 0.874269 4 H py 96 -0.875389 4 H py
10 -0.799208 1 C s 72 -0.781948 3 C s
41 -0.761906 2 C py 43 0.632629 2 C s
54 -0.618992 2 C dxy 8 -0.583804 1 C py
Vector 132 Occ=0.000000D+00 E= 4.148115D+00
MO Center= -7.3D-02, -1.6D-01, -4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.823105 2 C s 119 3.439677 7 H s
43 -3.047644 2 C s 10 -3.017229 1 C s
56 -2.946623 2 C dyy 14 2.720283 1 C s
35 -2.492253 2 C s 54 -1.937000 2 C dxy
82 1.922748 3 C dxx 64 1.725504 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201164D+00
MO Center= 4.2D-01, -5.0D-01, 7.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.649823 3 C s 39 -3.304384 2 C s
72 -2.933037 3 C s 43 2.611074 2 C s
70 1.796517 3 C py 64 -1.786057 3 C s
10 -1.773398 1 C s 40 -1.581973 2 C px
35 1.435482 2 C s 41 1.434608 2 C py
Vector 134 Occ=0.000000D+00 E= 4.259309D+00
MO Center= -3.0D-01, 6.7D-01, -5.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.823594 3 C s 39 -3.282952 2 C s
41 2.248364 2 C py 53 1.989827 2 C dxx
72 -1.897110 3 C s 85 -1.733517 3 C dyy
14 1.569753 1 C s 129 1.359786 8 H s
43 1.257632 2 C s 40 -1.188405 2 C px
Vector 135 Occ=0.000000D+00 E= 4.442612D+00
MO Center= 8.9D-03, 4.0D-02, 9.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.435310 1 C s 39 3.213111 2 C s
139 2.773912 9 H s 43 -2.495610 2 C s
68 -2.304383 3 C s 119 -2.157991 7 H s
82 -2.109804 3 C dxx 129 1.793137 8 H s
54 1.369524 2 C dxy 64 -1.302792 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643003D+00
MO Center= 7.3D-01, -3.4D-01, 9.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.296314 1 C s 43 -3.740500 2 C s
129 -2.443691 8 H s 53 -2.006772 2 C dxx
85 2.012027 3 C dyy 68 1.963147 3 C s
44 1.906326 2 C px 35 -1.886482 2 C s
139 -1.832642 9 H s 6 1.719929 1 C s
Vector 137 Occ=0.000000D+00 E= 4.912250D+00
MO Center= 5.5D-02, 3.6D-01, -1.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.211764 1 C s 53 -2.171623 2 C dxx
10 -1.910693 1 C s 139 -1.868155 9 H s
24 1.729327 1 C dxx 7 1.671792 1 C px
36 1.528659 2 C px 64 1.390902 3 C s
82 1.388783 3 C dxx 29 1.366937 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.060368D+00
MO Center= -1.7D-01, -3.7D-01, 9.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.698829 2 C px 14 1.537406 1 C s
74 -0.998778 3 C py 66 0.967652 3 C py
73 -0.970959 3 C px 130 -0.945619 8 H s
72 -0.867141 3 C s 9 -0.832437 1 C pz
140 0.823443 9 H s 77 -0.681134 3 C dxy
Vector 139 Occ=0.000000D+00 E= 5.064588D+00
MO Center= -9.4D-01, 3.4D-01, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.419351 2 C s 9 -1.228336 1 C pz
22 -1.088529 1 C dyz 72 -1.003573 3 C s
109 -0.893775 6 H s 14 -0.882790 1 C s
20 0.851214 1 C dxz 73 0.796244 3 C px
89 0.747373 4 H s 44 -0.679691 2 C px
Vector 140 Occ=0.000000D+00 E= 5.181966D+00
MO Center= 1.6D-01, -1.1D-01, -1.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.066412 2 C s 54 -3.022925 2 C dxy
37 -2.559358 2 C py 119 2.392717 7 H s
66 -2.369284 3 C py 72 -2.362612 3 C s
139 -1.755967 9 H s 83 1.738127 3 C dxy
39 -1.507403 2 C s 129 -1.410499 8 H s
Vector 141 Occ=0.000000D+00 E= 5.212435D+00
MO Center= -6.8D-02, -2.4D-02, -4.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.520374 2 C dyy 119 -1.947131 7 H s
82 -1.895359 3 C dxx 35 1.721427 2 C s
54 1.622869 2 C dxy 64 -1.416647 3 C s
45 1.267789 2 C py 8 1.210902 1 C py
65 1.112181 3 C px 73 -1.116700 3 C px
Vector 142 Occ=0.000000D+00 E= 8.654300D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.371984 3 C s 43 5.238401 2 C s
39 -4.735908 2 C s 35 -4.441099 2 C s
68 -3.486413 3 C s 14 -2.785156 1 C s
76 2.295005 3 C dxx 79 2.265920 3 C dyy
81 2.271398 3 C dzz 47 2.221372 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.812055D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.119380 1 C s 6 6.670843 1 C s
21 -3.165039 1 C dyy 23 -3.176266 1 C dzz
18 -3.131617 1 C dxx 27 -2.496683 1 C dyy
24 -2.391191 1 C dxx 29 -2.401152 1 C dzz
43 -2.231463 2 C s 2 -1.796515 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949029D+00
MO Center= 6.3D-01, -1.6D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.760973 2 C s 68 -5.905565 3 C s
35 4.406970 2 C s 64 -4.266489 3 C s
43 -3.735831 2 C s 72 3.736452 3 C s
50 -2.316876 2 C dyy 52 -2.305934 2 C dzz
47 -2.271705 2 C dxx 79 2.193885 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.464967D+01
MO Center= 6.8D-01, -2.6D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.057923 2 C s 64 -5.085523 3 C s
39 -4.979951 2 C s 68 -4.781829 3 C s
35 -3.411523 2 C s 14 -3.331726 1 C s
60 3.340536 3 C s 31 2.812380 2 C s
72 -2.026843 3 C s 79 2.009209 3 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532048D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.636403 1 C s 6 5.690161 1 C s
2 -4.383766 1 C s 39 -3.567635 2 C s
27 -2.763747 1 C dyy 23 -2.690942 1 C dzz
21 -2.673311 1 C dyy 18 -2.630702 1 C dxx
24 -2.607621 1 C dxx 29 -2.579262 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561872D+01
MO Center= 5.9D-01, -1.2D-01, 6.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.832853 2 C s 68 -6.695114 3 C s
43 -5.476563 2 C s 72 4.870640 3 C s
35 4.171932 2 C s 64 -3.652562 3 C s
31 -3.354524 2 C s 60 3.012885 3 C s
53 -2.495757 2 C dxx 58 -2.264155 2 C dzz
center of mass
--------------
x = 0.05173357 y = -0.00191030 z = 0.00419454
moments of inertia (a.u.)
------------------
69.385574655084 59.489120511100 -19.234000522966
59.489120511100 165.246982447712 9.858548213592
-19.234000522966 9.858548213592 218.196365144653
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.136729 -0.068365 -0.068365 0.000000
1 0 1 0 0.086681 0.043340 0.043340 0.000000
1 0 0 1 -0.007982 -0.003991 -0.003991 0.000000
2 2 0 0 -14.578388 -58.023148 -58.023148 101.467909
2 1 1 0 0.030950 17.735670 17.735670 -35.440391
2 1 0 1 0.182773 -5.919765 -5.919765 12.022304
2 0 2 0 -14.280304 -28.800880 -28.800880 43.321456
2 0 1 1 -0.166939 3.016517 3.016517 -6.199973
2 0 0 2 -16.352870 -11.775921 -11.775921 7.198971
Task times cpu: 17.6s wall: 18.0s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17377296 0.38304329 -0.14468342
2 C 6.0000 0.31663204 0.35308229 0.00451858
3 C 6.0000 1.05047804 -0.74306071 0.15611958
4 H 1.0000 -1.65787196 0.69761829 0.78265758
5 H 1.0000 -1.56089496 -0.61235871 -0.37741142
6 H 1.0000 -1.48271996 1.06126629 -0.93969942
7 H 1.0000 0.81610904 1.31726029 -0.00629842
8 H 1.0000 0.60069504 -1.72844471 0.17542058
9 H 1.0000 2.12466004 -0.69373071 0.26960258
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8717635269
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 103.41779
24 Torsion 3 2 1 5 -15.00217
25 Torsion 3 2 1 6 -135.51676
26 Torsion 4 1 2 7 -76.02418
27 Torsion 5 1 2 7 165.55586
28 Torsion 6 1 2 7 45.04127
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17377296 0.38304329 -0.14468342
C 0.31663204 0.35308229 0.00451858
C 1.05047804 -0.74306071 0.15611958
H -1.65787196 0.69761829 0.78265758
H -1.56089496 -0.61235871 -0.37741142
H -1.48271996 1.06126629 -0.93969942
H 0.81610904 1.31726029 -0.00629842
H 0.60069504 -1.72844471 0.17542058
H 2.12466004 -0.69373071 0.26960258
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 478.2
Time prior to 1st pass: 478.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9509758091 -1.89D+02 4.00D-04 8.15D-03 482.4
d= 0,ls=0.0,diis 2 -117.9524797222 -1.50D-03 5.45D-05 5.38D-05 486.7
d= 0,ls=0.0,diis 3 -117.9524950879 -1.54D-05 1.08D-05 2.04D-06 491.0
d= 0,ls=0.0,diis 4 -117.9524949456 1.42D-07 6.10D-06 3.34D-06 495.2
Total DFT energy = -117.952494945618
One electron energy = -297.157271438711
Coulomb energy = 126.841700270660
Exchange-Corr. energy = -18.508687304427
Nuclear repulsion energy = 70.871763526860
Numeric. integr. density = 24.000004971750
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017913D+01
MO Center= 3.2D-01, 3.5D-01, 4.6D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452875 2 C s
39 0.068544 2 C s 43 -0.055222 2 C s
72 0.032875 3 C s 35 0.029985 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016938D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452969 1 C s
10 0.058610 1 C s 6 0.035728 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016318D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564846 3 C s 60 0.452958 3 C s
68 0.057990 3 C s 64 0.036743 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911126D-01
MO Center= 8.1D-02, 6.0D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343815 2 C s 64 0.256696 3 C s
6 0.252644 1 C s 39 0.139174 2 C s
31 -0.128636 2 C s 68 0.098267 3 C s
60 -0.096781 3 C s 2 -0.093372 1 C s
30 -0.086630 2 C s 10 0.080063 1 C s
Vector 5 Occ=2.000000D+00 E=-6.896797D-01
MO Center= -2.6D-01, 9.3D-03, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342326 1 C s 64 -0.306920 3 C s
10 0.149028 1 C s 2 -0.126249 1 C s
68 -0.118179 3 C s 36 -0.112004 2 C px
60 0.110417 3 C s 109 0.084714 6 H s
1 -0.084231 1 C s 89 0.081142 4 H s
Vector 6 Occ=2.000000D+00 E=-5.579416D-01
MO Center= 3.8D-01, -7.8D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301136 2 C s 64 -0.232659 3 C s
119 0.140266 7 H s 39 0.133204 2 C s
6 -0.128855 1 C s 129 -0.116617 8 H s
66 0.115019 3 C py 118 0.114506 7 H s
68 -0.110524 3 C s 31 -0.101790 2 C s
Vector 7 Occ=2.000000D+00 E=-4.712647D-01
MO Center= 4.7D-01, -6.0D-02, 2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205402 3 C px 139 0.172692 9 H s
37 0.159376 2 C py 61 0.151700 3 C px
138 0.125596 9 H s 8 0.123423 1 C py
119 0.122325 7 H s 33 0.117852 2 C py
69 0.098282 3 C px 109 0.096407 6 H s
Vector 8 Occ=2.000000D+00 E=-4.269343D-01
MO Center= -8.6D-03, -3.3D-01, 2.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223030 3 C py 129 -0.179327 8 H s
36 0.169617 2 C px 62 0.163902 3 C py
7 -0.160922 1 C px 128 -0.123281 8 H s
37 -0.120137 2 C py 32 0.119134 2 C px
70 0.115270 3 C py 99 0.114102 5 H s
Vector 9 Occ=2.000000D+00 E=-4.186194D-01
MO Center= -1.1D+00, 4.7D-01, -2.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.273487 1 C pz 89 0.206808 4 H s
5 0.195167 1 C pz 13 0.164295 1 C pz
109 -0.159798 6 H s 88 0.145442 4 H s
108 -0.112637 6 H s 38 0.098356 2 C pz
90 0.090577 4 H s 99 -0.078655 5 H s
Vector 10 Occ=2.000000D+00 E=-3.757047D-01
MO Center= -5.5D-01, 1.3D-01, -1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.227513 1 C py 99 -0.176410 5 H s
4 0.163680 1 C py 109 0.158464 6 H s
65 -0.155378 3 C px 12 0.151034 1 C py
37 -0.124981 2 C py 98 -0.120783 5 H s
139 -0.120414 9 H s 108 0.113893 6 H s
Vector 11 Occ=2.000000D+00 E=-3.495814D-01
MO Center= 3.3D-01, -4.1D-02, 2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.178489 7 H s 7 0.176198 1 C px
36 -0.169080 2 C px 129 -0.144375 8 H s
139 0.135007 9 H s 118 -0.131890 7 H s
37 -0.130192 2 C py 3 0.121836 1 C px
65 0.118474 3 C px 32 -0.116098 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631596D-01
MO Center= 5.3D-01, -1.7D-01, 8.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274562 3 C pz 38 0.253190 2 C pz
71 0.235764 3 C pz 42 0.211161 2 C pz
63 0.183175 3 C pz 34 0.167659 2 C pz
89 -0.104250 4 H s 90 -0.091267 4 H s
9 -0.078401 1 C pz 109 0.075133 6 H s
Vector 13 Occ=0.000000D+00 E=-4.576312D-03
MO Center= -6.1D-01, 4.8D-01, -1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.034905 1 C s 43 -3.652518 2 C s
72 2.437365 3 C s 44 1.798499 2 C px
121 -1.595819 7 H s 45 1.238035 2 C py
91 -1.052045 4 H s 131 -1.056385 8 H s
111 -1.007167 6 H s 101 -0.950475 5 H s
Vector 14 Occ=0.000000D+00 E=-7.993389D-04
MO Center= 5.2D-01, -3.3D-01, 5.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.167104 3 C s 43 -1.038539 2 C s
46 -0.829882 2 C pz 75 0.738685 3 C pz
91 0.593925 4 H s 101 -0.548876 5 H s
14 0.526150 1 C s 45 0.475286 2 C py
42 -0.415440 2 C pz 71 0.354706 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.544690D-02
MO Center= 5.1D-01, 3.5D-01, -2.3D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.061672 1 C s 121 2.316080 7 H s
72 -1.848758 3 C s 141 1.768692 9 H s
43 -1.668269 2 C s 101 -1.568168 5 H s
45 -0.975915 2 C py 91 -0.760154 4 H s
131 -0.592930 8 H s 73 -0.578797 3 C px
Vector 16 Occ=0.000000D+00 E= 1.748796D-02
MO Center= 5.0D-01, -9.7D-01, 8.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.345052 3 C s 43 -3.702032 2 C s
131 -2.510017 8 H s 111 1.299050 6 H s
141 -1.232698 9 H s 121 1.084153 7 H s
91 0.634919 4 H s 15 0.487792 1 C px
73 -0.356125 3 C px 74 -0.323788 3 C py
Vector 17 Occ=0.000000D+00 E= 3.506271D-02
MO Center= -1.4D+00, 1.3D+00, 4.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.372685 2 C s 72 -4.106401 3 C s
91 -3.906052 4 H s 111 3.043134 6 H s
17 1.713929 1 C pz 45 -1.470676 2 C py
73 1.144076 3 C px 101 1.027674 5 H s
14 -0.814636 1 C s 141 -0.544473 9 H s
Vector 18 Occ=0.000000D+00 E= 4.509930D-02
MO Center= 7.7D-01, -1.2D-01, 3.3D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.772551 9 H s 121 -5.191565 7 H s
131 -4.541918 8 H s 73 -3.718048 3 C px
43 3.099701 2 C s 44 3.036828 2 C px
45 2.716014 2 C py 74 -2.522600 3 C py
111 1.620234 6 H s 91 1.083347 4 H s
Vector 19 Occ=0.000000D+00 E= 5.598822D-02
MO Center= -8.9D-01, -9.9D-01, -4.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.269726 5 H s 131 -3.907304 8 H s
111 -2.741725 6 H s 72 -2.149308 3 C s
141 2.030651 9 H s 16 1.846002 1 C py
43 1.604476 2 C s 44 1.546310 2 C px
74 -1.421527 3 C py 91 -1.288621 4 H s
Vector 20 Occ=0.000000D+00 E= 7.882083D-02
MO Center= -4.6D-01, 1.2D-01, -5.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.601533 2 C s 72 -8.545056 3 C s
14 -7.558964 1 C s 121 4.029703 7 H s
45 -3.793344 2 C py 15 -3.516493 1 C px
44 -2.756063 2 C px 91 -2.470263 4 H s
16 2.343856 1 C py 73 2.191318 3 C px
Vector 21 Occ=0.000000D+00 E= 8.793177D-02
MO Center= 5.6D-01, -3.8D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.687616 2 C s 72 -7.379124 3 C s
14 -5.493361 1 C s 45 -3.451114 2 C py
121 2.685523 7 H s 73 2.474480 3 C px
111 -2.005855 6 H s 15 -1.699730 1 C px
44 -1.648927 2 C px 141 -1.379878 9 H s
Vector 22 Occ=0.000000D+00 E= 9.136372D-02
MO Center= -5.5D-01, -2.5D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.401226 2 C s 72 -11.142567 3 C s
14 -5.314453 1 C s 45 -5.041749 2 C py
17 -3.234704 1 C pz 111 -2.739958 6 H s
73 2.694521 3 C px 121 2.644041 7 H s
16 2.533212 1 C py 74 -2.434594 3 C py
Vector 23 Occ=0.000000D+00 E= 9.977270D-02
MO Center= -4.3D-01, 1.1D+00, 8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.453324 2 C s 14 -15.918326 1 C s
72 -9.606065 3 C s 73 5.138092 3 C px
44 -5.054183 2 C px 45 -4.820994 2 C py
15 -4.752218 1 C px 121 4.529850 7 H s
141 -4.419167 9 H s 131 3.712467 8 H s
Vector 24 Occ=0.000000D+00 E= 1.130205D-01
MO Center= 4.7D-01, -4.6D-02, 7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.727082 2 C s 14 -11.077375 1 C s
44 -5.977993 2 C px 73 3.989978 3 C px
15 -2.155608 1 C px 141 -2.040969 9 H s
74 -1.798383 3 C py 121 1.778101 7 H s
68 1.549125 3 C s 131 -1.551625 8 H s
Vector 25 Occ=0.000000D+00 E= 1.222878D-01
MO Center= -8.6D-01, 4.9D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.149036 1 C s 72 4.048632 3 C s
43 -3.477186 2 C s 101 -3.474045 5 H s
44 3.420888 2 C px 111 -2.846173 6 H s
91 -2.368866 4 H s 45 2.355253 2 C py
141 -2.257804 9 H s 121 -1.950098 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377043D-01
MO Center= 2.9D-01, 1.2D-01, 9.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.358448 1 C s 72 -14.183567 3 C s
44 11.718022 2 C px 15 6.832288 1 C px
74 -5.901095 3 C py 121 -5.197629 7 H s
91 2.923596 4 H s 16 -2.452478 1 C py
111 2.191987 6 H s 131 -2.125415 8 H s
Vector 27 Occ=0.000000D+00 E= 1.380140D-01
MO Center= 2.9D-01, -9.2D-02, -5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.040841 1 C s 72 -8.513433 3 C s
43 -6.121697 2 C s 44 6.149215 2 C px
74 -4.948185 3 C py 131 -4.410840 8 H s
121 3.526971 7 H s 101 -3.499885 5 H s
15 3.031542 1 C px 45 -2.426159 2 C py
Vector 28 Occ=0.000000D+00 E= 1.438712D-01
MO Center= 3.4D-01, -4.8D-01, -3.8D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.472168 3 C s 111 4.232934 6 H s
14 -4.090185 1 C s 131 -3.266841 8 H s
141 -3.085021 9 H s 91 -3.016961 4 H s
17 2.684739 1 C pz 101 2.458957 5 H s
68 -2.112273 3 C s 73 1.514510 3 C px
Vector 29 Occ=0.000000D+00 E= 1.465233D-01
MO Center= 3.3D-01, -1.1D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.091176 1 C s 44 7.015406 2 C px
131 -6.832940 8 H s 43 -4.954659 2 C s
74 -4.454063 3 C py 101 3.894975 5 H s
15 3.318934 1 C px 91 2.966874 4 H s
111 -2.590048 6 H s 16 2.501166 1 C py
Vector 30 Occ=0.000000D+00 E= 1.597320D-01
MO Center= 6.5D-01, 2.4D-01, 9.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.699368 3 C s 45 11.820798 2 C py
14 -10.670757 1 C s 73 -10.133628 3 C px
121 -9.346292 7 H s 141 9.059975 9 H s
131 -5.923499 8 H s 15 -3.618039 1 C px
16 -3.156848 1 C py 101 -2.833791 5 H s
Vector 31 Occ=0.000000D+00 E= 1.659299D-01
MO Center= -1.7D-01, 9.7D-02, 2.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.140884 3 C s 43 -39.461213 2 C s
44 -15.762173 2 C px 45 15.287494 2 C py
74 13.828039 3 C py 14 -11.466279 1 C s
101 -9.029604 5 H s 16 -6.557000 1 C py
131 6.374813 8 H s 91 4.983821 4 H s
Vector 32 Occ=0.000000D+00 E= 1.848846D-01
MO Center= -8.9D-01, 3.7D-01, -6.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.722185 8 H s 43 3.525904 2 C s
111 3.431892 6 H s 101 -3.249338 5 H s
72 -2.933363 3 C s 73 2.571619 3 C px
110 -2.502243 6 H s 121 -2.503599 7 H s
141 -2.340676 9 H s 14 2.036564 1 C s
Vector 33 Occ=0.000000D+00 E= 2.025734D-01
MO Center= -2.1D-01, 2.5D-01, 9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.748177 3 C s 43 -12.405703 2 C s
14 -11.514766 1 C s 44 -7.459299 2 C px
73 -5.947292 3 C px 45 5.281868 2 C py
74 3.977265 3 C py 141 3.616546 9 H s
15 -3.589475 1 C px 90 2.424610 4 H s
Vector 34 Occ=0.000000D+00 E= 2.085764D-01
MO Center= 1.2D-01, -2.4D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.277713 1 C s 43 -22.217509 2 C s
44 14.820743 2 C px 15 8.764277 1 C px
74 -5.450401 3 C py 72 -4.789189 3 C s
131 -4.044953 8 H s 130 -3.700670 8 H s
68 3.577184 3 C s 45 -2.694675 2 C py
Vector 35 Occ=0.000000D+00 E= 2.211057D-01
MO Center= 3.8D-01, -1.5D-02, 7.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.771358 2 C s 72 -54.368680 3 C s
14 -24.027708 1 C s 45 -18.999926 2 C py
74 -9.323948 3 C py 73 6.676036 3 C px
121 6.423583 7 H s 15 -5.810158 1 C px
16 4.840582 1 C py 39 -4.326556 2 C s
Vector 36 Occ=0.000000D+00 E= 2.602382D-01
MO Center= -1.5D-01, 2.7D-01, 3.3D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.238184 1 C s 44 15.326478 2 C px
72 -11.407139 3 C s 74 -6.785972 3 C py
15 6.695970 1 C px 121 -6.523765 7 H s
43 -6.414664 2 C s 73 -5.874371 3 C px
131 -5.517226 8 H s 141 5.472833 9 H s
Vector 37 Occ=0.000000D+00 E= 2.868985D-01
MO Center= -1.2D+00, 2.3D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.642393 1 C s 72 -16.715092 3 C s
10 8.082778 1 C s 45 -7.744038 2 C py
73 7.128064 3 C px 39 -5.532775 2 C s
90 -5.417918 4 H s 110 -4.727515 6 H s
100 -4.662597 5 H s 121 4.200622 7 H s
Vector 38 Occ=0.000000D+00 E= 3.488650D-01
MO Center= 3.3D-01, -1.7D-01, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.698477 1 C s 43 -18.610148 2 C s
44 12.900127 2 C px 72 12.923332 3 C s
73 -12.842487 3 C px 45 12.077570 2 C py
121 -8.287362 7 H s 131 -7.190010 8 H s
141 7.213817 9 H s 10 5.707945 1 C s
Vector 39 Occ=0.000000D+00 E= 3.732272D-01
MO Center= 3.1D-01, -3.5D-01, -9.7D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.887609 3 C s 68 -8.878288 3 C s
39 7.644273 2 C s 14 -6.570595 1 C s
44 -5.718082 2 C px 43 -4.835407 2 C s
74 4.719110 3 C py 41 -4.030698 2 C py
70 -3.910944 3 C py 45 3.071226 2 C py
Vector 40 Occ=0.000000D+00 E= 4.061650D-01
MO Center= 2.1D-01, -6.9D-02, 4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.478098 2 C s 68 -6.357422 3 C s
14 -6.035077 1 C s 72 -5.812987 3 C s
45 -4.262888 2 C py 44 -2.712852 2 C px
121 2.432507 7 H s 15 -2.362593 1 C px
64 2.217350 3 C s 10 1.972473 1 C s
Vector 41 Occ=0.000000D+00 E= 4.314916D-01
MO Center= -4.9D-01, 1.7D-01, -2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.115944 2 C s 14 -8.158696 1 C s
39 -5.210401 2 C s 10 -3.657766 1 C s
73 -3.622272 3 C px 141 3.242076 9 H s
90 2.472097 4 H s 130 -2.367751 8 H s
35 2.289472 2 C s 131 -2.209694 8 H s
Vector 42 Occ=0.000000D+00 E= 4.431044D-01
MO Center= -3.2D-01, 1.6D-01, 5.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.531789 2 C s 72 -11.867075 3 C s
14 -10.207163 1 C s 10 -5.532531 1 C s
45 -4.459744 2 C py 74 -3.581972 3 C py
110 3.177247 6 H s 131 -2.308187 8 H s
120 2.270448 7 H s 121 2.275907 7 H s
Vector 43 Occ=0.000000D+00 E= 4.632760D-01
MO Center= 3.8D-01, -4.6D-02, 8.5D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.380241 2 C s 39 -5.716166 2 C s
72 -5.025821 3 C s 44 3.696993 2 C px
74 -3.249843 3 C py 14 2.754594 1 C s
131 -2.460855 8 H s 68 -2.290389 3 C s
120 -2.153289 7 H s 17 2.072172 1 C pz
Vector 44 Occ=0.000000D+00 E= 4.698884D-01
MO Center= -1.0D+00, 5.2D-01, -1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.599141 3 C s 43 -7.822628 2 C s
45 6.863113 2 C py 16 -4.836049 1 C py
101 -4.075496 5 H s 68 3.829261 3 C s
10 3.491061 1 C s 74 3.128220 3 C py
44 -2.809809 2 C px 121 -2.524694 7 H s
Vector 45 Occ=0.000000D+00 E= 5.078458D-01
MO Center= 5.2D-02, -9.5D-02, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.087350 2 C s 72 -16.446208 3 C s
10 -10.275388 1 C s 14 -4.508155 1 C s
45 -4.431206 2 C py 39 3.812218 2 C s
6 3.226617 1 C s 73 2.344554 3 C px
130 2.246074 8 H s 110 1.837676 6 H s
Vector 46 Occ=0.000000D+00 E= 5.144160D-01
MO Center= -2.2D-01, 3.3D-02, 2.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.068826 1 C s 39 -3.911295 2 C s
14 3.370381 1 C s 6 -2.760272 1 C s
43 -2.367081 2 C s 90 -2.319957 4 H s
68 2.297651 3 C s 13 1.760828 1 C pz
130 -1.727013 8 H s 120 1.700424 7 H s
Vector 47 Occ=0.000000D+00 E= 5.268370D-01
MO Center= 5.1D-01, -4.2D-02, 4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.594891 2 C py 72 2.606040 3 C s
68 1.929292 3 C s 14 -1.419860 1 C s
120 -1.378379 7 H s 121 -1.354492 7 H s
110 1.012082 6 H s 43 -0.992425 2 C s
13 0.889980 1 C pz 10 -0.863993 1 C s
Vector 48 Occ=0.000000D+00 E= 5.388922D-01
MO Center= 3.7D-01, -6.0D-01, 1.2D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.465587 3 C s 68 -11.176625 3 C s
39 8.669541 2 C s 43 -8.326372 2 C s
10 -5.235940 1 C s 64 3.615843 3 C s
44 -3.538036 2 C px 14 -3.256741 1 C s
35 -2.975976 2 C s 121 2.521744 7 H s
Vector 49 Occ=0.000000D+00 E= 5.513979D-01
MO Center= 1.3D-01, 1.3D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.523053 2 C s 72 -11.497275 3 C s
10 8.391483 1 C s 68 -5.439286 3 C s
140 3.472094 9 H s 39 -3.036737 2 C s
6 -2.773914 1 C s 45 -2.732883 2 C py
74 -2.717807 3 C py 14 -2.687645 1 C s
Vector 50 Occ=0.000000D+00 E= 5.601678D-01
MO Center= -2.0D-01, 4.0D-01, 3.8D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.219582 1 C s 43 -7.492054 2 C s
39 5.739680 2 C s 10 4.084048 1 C s
44 4.095033 2 C px 90 -2.647224 4 H s
15 2.507371 1 C px 120 -2.454016 7 H s
91 2.338910 4 H s 73 -1.775084 3 C px
Vector 51 Occ=0.000000D+00 E= 5.641352D-01
MO Center= -2.0D-01, 1.2D-01, -5.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.920894 1 C s 72 -6.653682 3 C s
44 5.908610 2 C px 68 5.425321 3 C s
110 -2.984973 6 H s 15 2.640069 1 C px
111 2.601191 6 H s 10 2.431768 1 C s
74 -2.399943 3 C py 13 -1.973915 1 C pz
Vector 52 Occ=0.000000D+00 E= 5.832969D-01
MO Center= -6.5D-01, -5.5D-01, -1.8D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.794306 2 C s 72 -13.365075 3 C s
10 -9.484555 1 C s 68 4.823014 3 C s
45 -4.552094 2 C py 14 -4.398250 1 C s
100 4.307794 5 H s 39 -3.383217 2 C s
131 2.642814 8 H s 6 2.603150 1 C s
Vector 53 Occ=0.000000D+00 E= 5.989094D-01
MO Center= -8.9D-02, 1.4D-01, 3.0D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.187468 2 C s 39 -6.933651 2 C s
72 -6.901217 3 C s 14 -4.343835 1 C s
10 3.502549 1 C s 91 -2.195783 4 H s
68 2.109021 3 C s 44 -2.042233 2 C px
15 -2.019617 1 C px 45 -1.856453 2 C py
Vector 54 Occ=0.000000D+00 E= 6.039668D-01
MO Center= -4.4D-02, 1.2D-01, -3.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.949606 2 C s 72 -15.492154 3 C s
39 -13.557957 2 C s 10 8.511156 1 C s
45 -5.377235 2 C py 14 -4.589217 1 C s
15 -3.392340 1 C px 35 3.335853 2 C s
44 -3.351288 2 C px 68 3.277654 3 C s
Vector 55 Occ=0.000000D+00 E= 6.440879D-01
MO Center= 4.0D-01, 8.8D-03, 3.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.925452 1 C s 39 -3.537856 2 C s
43 3.486706 2 C s 72 -3.116929 3 C s
90 -2.258448 4 H s 13 1.937573 1 C pz
6 -1.348291 1 C s 14 1.252014 1 C s
40 1.077144 2 C px 35 1.058899 2 C s
Vector 56 Occ=0.000000D+00 E= 6.753410D-01
MO Center= 4.6D-01, -8.0D-02, 7.9D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.941281 2 C s 14 4.688503 1 C s
39 3.138074 2 C s 10 -2.847267 1 C s
44 2.111796 2 C px 72 2.025914 3 C s
73 -1.510376 3 C px 45 1.316465 2 C py
42 -1.206476 2 C pz 130 -1.201260 8 H s
Vector 57 Occ=0.000000D+00 E= 6.885113D-01
MO Center= 8.8D-01, -2.6D-01, 7.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.382869 1 C s 43 -14.103740 2 C s
44 10.608352 2 C px 73 -9.286935 3 C px
45 8.632838 2 C py 72 8.016508 3 C s
120 -6.357993 7 H s 121 -5.861251 7 H s
130 -5.836809 8 H s 10 4.837299 1 C s
Vector 58 Occ=0.000000D+00 E= 7.041711D-01
MO Center= -9.0D-01, 2.1D-01, -5.7D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.486268 1 C s 43 -10.935542 2 C s
10 -9.368748 1 C s 72 -5.806710 3 C s
44 5.738063 2 C px 15 4.719843 1 C px
39 4.650692 2 C s 40 -4.183143 2 C px
11 -3.905251 1 C px 90 -2.962851 4 H s
Vector 59 Occ=0.000000D+00 E= 7.239635D-01
MO Center= 7.4D-01, -2.0D-01, 6.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.057538 3 C s 43 -21.636939 2 C s
68 -15.581657 3 C s 39 15.487251 2 C s
45 7.132980 2 C py 41 -6.687464 2 C py
74 6.679788 3 C py 70 -6.539164 3 C py
44 -5.909388 2 C px 40 5.246728 2 C px
Vector 60 Occ=0.000000D+00 E= 7.874368D-01
MO Center= 6.4D-03, 3.3D-01, -8.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.726677 1 C s 41 4.791932 2 C py
72 -4.501551 3 C s 68 4.305291 3 C s
45 -3.373961 2 C py 119 -2.867462 7 H s
121 2.527265 7 H s 43 -2.105104 2 C s
73 1.935368 3 C px 12 -1.587562 1 C py
Vector 61 Occ=0.000000D+00 E= 7.924418D-01
MO Center= -3.2D-02, -1.3D-01, -1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.663191 2 C s 10 -4.283641 1 C s
43 -4.255165 2 C s 14 4.203969 1 C s
69 3.466780 3 C px 40 -3.380364 2 C px
44 2.644173 2 C px 139 -2.276107 9 H s
73 -2.081101 3 C px 131 -1.902049 8 H s
Vector 62 Occ=0.000000D+00 E= 8.659693D-01
MO Center= -1.1D+00, 2.4D-01, -9.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.780121 3 C px 40 1.720785 2 C px
41 1.329156 2 C py 72 -1.141247 3 C s
14 1.019464 1 C s 10 0.931389 1 C s
70 -0.816261 3 C py 139 0.815322 9 H s
120 -0.808132 7 H s 129 -0.758839 8 H s
Vector 63 Occ=0.000000D+00 E= 9.161572D-01
MO Center= 1.1D+00, -9.7D-01, 1.6D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.240253 1 C s 69 3.554840 3 C px
43 -3.133655 2 C s 40 -3.030274 2 C px
44 2.671459 2 C px 70 2.113744 3 C py
39 2.078431 2 C s 139 -1.674398 9 H s
72 -1.432077 3 C s 41 -1.390127 2 C py
Vector 64 Occ=0.000000D+00 E= 9.395944D-01
MO Center= 1.1D-01, 6.6D-02, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.536877 2 C s 10 -2.589922 1 C s
68 -2.347603 3 C s 72 -1.850746 3 C s
41 -1.784724 2 C py 43 1.662188 2 C s
42 1.202704 2 C pz 69 1.184359 3 C px
45 -1.098756 2 C py 40 -1.002502 2 C px
Vector 65 Occ=0.000000D+00 E= 9.434093D-01
MO Center= 1.4D-01, -1.1D-02, 1.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.533514 1 C s 39 -5.908249 2 C s
72 5.781978 3 C s 40 5.714831 2 C px
11 3.238612 1 C px 14 -3.096299 1 C s
45 2.719746 2 C py 120 -1.658578 7 H s
69 -1.637374 3 C px 68 -1.292340 3 C s
Vector 66 Occ=0.000000D+00 E= 9.961939D-01
MO Center= -3.3D-03, 3.8D-01, 1.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.032758 1 C s 10 1.423516 1 C s
28 1.389488 1 C dyz 39 -1.396328 2 C s
109 1.264510 6 H s 6 -0.955791 1 C s
26 -0.859624 1 C dxz 27 -0.846015 1 C dyy
127 -0.826021 7 H pz 40 -0.779841 2 C px
Vector 67 Occ=0.000000D+00 E= 1.012259D+00
MO Center= 7.7D-01, -6.2D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.437197 1 C s 39 -2.167719 2 C s
71 -1.521560 3 C pz 42 1.450114 2 C pz
72 1.295897 3 C s 137 1.211263 8 H pz
40 0.901271 2 C px 127 -0.818439 7 H pz
13 -0.812533 1 C pz 41 0.728534 2 C py
Vector 68 Occ=0.000000D+00 E= 1.053035D+00
MO Center= -3.4D-02, -7.0D-03, -6.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.866576 2 C s 10 -5.753641 1 C s
41 -4.601178 2 C py 43 -3.776940 2 C s
35 -3.277762 2 C s 72 3.241565 3 C s
68 -2.865938 3 C s 58 -2.097689 2 C dzz
6 1.935613 1 C s 27 1.755767 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.093725D+00
MO Center= -8.3D-01, 8.3D-02, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.486048 2 C s 72 -5.860700 3 C s
14 -4.562695 1 C s 45 -3.386484 2 C py
12 -2.849905 1 C py 68 -2.787758 3 C s
10 -2.411029 1 C s 16 2.091589 1 C py
99 -1.841083 5 H s 101 1.589912 5 H s
Vector 70 Occ=0.000000D+00 E= 1.104908D+00
MO Center= -1.5D-01, -1.3D-01, -4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.472626 2 C s 39 -3.882282 2 C s
72 -2.878128 3 C s 68 -2.781078 3 C s
10 2.765380 1 C s 35 2.311200 2 C s
13 -1.969038 1 C pz 14 -1.917134 1 C s
40 1.620931 2 C px 45 -1.595490 2 C py
Vector 71 Occ=0.000000D+00 E= 1.139458D+00
MO Center= 6.8D-02, -2.8D-01, 1.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.409476 1 C s 43 -3.915365 2 C s
70 3.435654 3 C py 68 3.387477 3 C s
40 -3.085142 2 C px 41 3.018474 2 C py
44 2.493323 2 C px 12 -2.059222 1 C py
35 -1.958123 2 C s 15 1.633876 1 C px
Vector 72 Occ=0.000000D+00 E= 1.160409D+00
MO Center= -6.2D-01, 1.2D-01, -2.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.929648 2 C s 14 -3.650762 1 C s
72 -3.128612 3 C s 13 2.834397 1 C pz
12 2.332473 1 C py 41 -1.776236 2 C py
68 -1.752877 3 C s 89 -1.564792 4 H s
44 -1.364213 2 C px 10 -1.286224 1 C s
Vector 73 Occ=0.000000D+00 E= 1.183805D+00
MO Center= -7.9D-01, 2.1D-01, -8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.993049 1 C s 43 -4.635963 2 C s
72 4.357984 3 C s 11 3.945246 1 C px
35 -2.741260 2 C s 64 2.509610 3 C s
56 -2.350023 2 C dyy 68 -1.832392 3 C s
53 -1.694023 2 C dxx 82 1.658349 3 C dxx
Vector 74 Occ=0.000000D+00 E= 1.200449D+00
MO Center= -2.4D-01, 1.2D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.141430 1 C s 68 4.319622 3 C s
39 -3.790298 2 C s 12 -2.371285 1 C py
64 -2.365277 3 C s 40 2.197883 2 C px
82 -2.022517 3 C dxx 45 1.816870 2 C py
120 -1.686356 7 H s 6 -1.623170 1 C s
Vector 75 Occ=0.000000D+00 E= 1.220102D+00
MO Center= -4.2D-02, 9.2D-02, 5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.268281 3 C s 39 -3.211163 2 C s
64 -2.787336 3 C s 69 -2.442701 3 C px
43 -2.061494 2 C s 85 -2.007108 3 C dyy
41 1.814220 2 C py 89 -1.672613 4 H s
87 -1.636948 3 C dzz 82 -1.609434 3 C dxx
Vector 76 Occ=0.000000D+00 E= 1.271173D+00
MO Center= 2.9D-01, 5.3D-02, -1.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.208926 3 C s 64 -2.504644 3 C s
10 -2.175650 1 C s 72 -2.052809 3 C s
85 -1.831919 3 C dyy 69 -1.781975 3 C px
87 -1.748322 3 C dzz 82 -1.724461 3 C dxx
41 1.542351 2 C py 83 -1.541467 3 C dxy
Vector 77 Occ=0.000000D+00 E= 1.300418D+00
MO Center= 1.1D-01, -8.5D-02, 4.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.716521 3 C s 72 -7.282925 3 C s
10 -6.891769 1 C s 43 5.486287 2 C s
39 -4.594661 2 C s 40 -3.641965 2 C px
11 -3.328291 1 C px 70 3.257440 3 C py
41 2.560220 2 C py 69 -2.228702 3 C px
Vector 78 Occ=0.000000D+00 E= 1.306535D+00
MO Center= -4.1D-01, 6.6D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.176709 1 C s 68 -7.238656 3 C s
40 6.980832 2 C px 72 6.808932 3 C s
43 -5.240041 2 C s 70 -2.581195 3 C py
41 -2.566263 2 C py 44 -1.908064 2 C px
11 1.862212 1 C px 45 1.725767 2 C py
Vector 79 Occ=0.000000D+00 E= 1.385280D+00
MO Center= -1.4D-01, 3.5D-02, -5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.164283 2 C s 43 -14.876636 2 C s
72 11.091963 3 C s 68 -6.877965 3 C s
41 -4.168863 2 C py 35 -3.444449 2 C s
58 -3.194724 2 C dzz 69 2.847697 3 C px
45 2.687823 2 C py 70 -2.554390 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390243D+00
MO Center= -4.0D-01, 4.3D-01, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.398866 2 C s 43 -7.115273 2 C s
72 5.212967 3 C s 68 -4.725903 3 C s
35 -2.097971 2 C s 56 -1.897737 2 C dyy
13 -1.815716 1 C pz 57 -1.679089 2 C dyz
58 -1.676411 2 C dzz 24 -1.656921 1 C dxx
Vector 81 Occ=0.000000D+00 E= 1.411292D+00
MO Center= -5.0D-01, 1.3D-01, 1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.200071 3 C s 43 -6.224745 2 C s
99 -2.661001 5 H s 45 2.441243 2 C py
74 2.422955 3 C py 44 -2.389183 2 C px
41 -2.188494 2 C py 27 2.104442 1 C dyy
70 -2.071914 3 C py 40 1.972793 2 C px
Vector 82 Occ=0.000000D+00 E= 1.419790D+00
MO Center= 3.5D-01, 1.2D-01, 1.4D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.538229 3 C s 10 -4.193462 1 C s
70 2.861992 3 C py 41 2.414002 2 C py
129 2.109875 8 H s 25 -1.743302 1 C dxy
83 -1.743164 3 C dxy 27 1.707172 1 C dyy
130 1.616856 8 H s 72 -1.607236 3 C s
Vector 83 Occ=0.000000D+00 E= 1.444839D+00
MO Center= -5.9D-01, 1.9D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.010793 1 C dyz 10 -2.686700 1 C s
109 2.422605 6 H s 41 -2.281374 2 C py
68 -2.252071 3 C s 89 -2.258528 4 H s
57 -2.199399 2 C dyz 13 1.907302 1 C pz
39 1.769427 2 C s 44 -1.726459 2 C px
Vector 84 Occ=0.000000D+00 E= 1.448538D+00
MO Center= -3.6D-01, -2.1D-01, -9.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.727650 1 C s 39 -7.650117 2 C s
72 -6.186562 3 C s 43 5.442479 2 C s
68 4.568290 3 C s 29 -4.462234 1 C dzz
6 -3.898217 1 C s 24 -3.206654 1 C dxx
44 2.489954 2 C px 109 2.495226 6 H s
Vector 85 Occ=0.000000D+00 E= 1.478835D+00
MO Center= 4.9D-01, -4.0D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.733722 3 C s 10 8.793577 1 C s
72 -6.996027 3 C s 39 -6.598661 2 C s
85 -4.730142 3 C dyy 64 -4.209296 3 C s
35 3.662118 2 C s 6 -3.352226 1 C s
82 -3.075308 3 C dxx 27 -2.981323 1 C dyy
Vector 86 Occ=0.000000D+00 E= 1.510729D+00
MO Center= 5.8D-01, -1.0D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.233719 1 C s 68 7.419725 3 C s
44 6.165767 2 C px 43 -5.927520 2 C s
130 -4.009171 8 H s 39 -3.357746 2 C s
73 -3.326434 3 C px 45 2.944085 2 C py
121 -2.894151 7 H s 129 -2.841257 8 H s
Vector 87 Occ=0.000000D+00 E= 1.519197D+00
MO Center= 1.4D-01, 2.7D-01, 3.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.740670 2 C s 26 -3.517869 1 C dxz
43 -2.937334 2 C s 89 -2.897905 4 H s
14 2.479725 1 C s 120 -2.360889 7 H s
73 -2.165623 3 C px 44 2.044120 2 C px
55 -2.039824 2 C dxz 45 1.999945 2 C py
Vector 88 Occ=0.000000D+00 E= 1.537698D+00
MO Center= 4.6D-01, 2.8D-01, -5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.472859 2 C s 39 -9.493297 2 C s
14 -8.036704 1 C s 72 -6.010937 3 C s
45 -4.791631 2 C py 73 4.410102 3 C px
44 -4.206789 2 C px 120 3.689902 7 H s
68 3.285138 3 C s 70 2.762998 3 C py
Vector 89 Occ=0.000000D+00 E= 1.548976D+00
MO Center= -6.2D-01, -1.4D-01, -3.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.426274 1 C s 10 7.918177 1 C s
43 -6.942494 2 C s 100 -2.910377 5 H s
72 2.543071 3 C s 129 2.540814 8 H s
139 -2.305770 9 H s 24 -2.221976 1 C dxx
83 -2.189603 3 C dxy 90 -2.072157 4 H s
Vector 90 Occ=0.000000D+00 E= 1.590437D+00
MO Center= -8.0D-01, 1.7D-01, -7.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.770855 1 C s 6 6.330187 1 C s
72 -6.099607 3 C s 10 -4.521765 1 C s
27 4.222382 1 C dyy 109 -3.794683 6 H s
29 3.636884 1 C dzz 11 -2.835346 1 C px
89 -2.609864 4 H s 45 -2.558454 2 C py
Vector 91 Occ=0.000000D+00 E= 1.714730D+00
MO Center= -2.9D-01, 4.9D-01, -1.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.690740 1 C s 54 5.142524 2 C dxy
25 4.292627 1 C dxy 43 -4.161945 2 C s
10 -4.088644 1 C s 99 -3.368854 5 H s
39 3.345118 2 C s 6 3.269273 1 C s
27 2.907302 1 C dyy 56 -2.854615 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.857975D+00
MO Center= 1.7D-01, -2.8D-03, 3.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.815319 7 H s 56 7.113980 2 C dyy
82 -6.669635 3 C dxx 139 6.489539 9 H s
10 6.046170 1 C s 54 5.653836 2 C dxy
35 3.978887 2 C s 72 3.400886 3 C s
64 -2.922724 3 C s 43 -2.759779 2 C s
Vector 93 Occ=0.000000D+00 E= 1.991570D+00
MO Center= 4.3D-01, -2.4D-02, 5.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.628146 2 C dxx 64 -6.500813 3 C s
129 6.409505 8 H s 14 -6.140548 1 C s
85 -5.966085 3 C dyy 6 -5.924701 1 C s
43 5.914278 2 C s 10 5.611083 1 C s
82 -5.302643 3 C dxx 35 4.701536 2 C s
Vector 94 Occ=0.000000D+00 E= 2.590900D+00
MO Center= -9.4D-01, 4.5D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.046466 2 C s 72 -3.451671 3 C s
109 -2.980714 6 H s 89 1.954441 4 H s
13 -1.580564 1 C pz 45 -1.198014 2 C py
17 1.173525 1 C pz 39 -1.112023 2 C s
108 1.094877 6 H s 91 -0.924038 4 H s
Vector 95 Occ=0.000000D+00 E= 2.678900D+00
MO Center= -1.0D+00, -1.6D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.649371 2 C s 99 3.598504 5 H s
68 -3.444462 3 C s 10 -3.159971 1 C s
139 -2.691639 9 H s 82 2.341207 3 C dxx
12 2.097639 1 C py 35 -2.085465 2 C s
56 -2.021243 2 C dyy 64 1.978938 3 C s
Vector 96 Occ=0.000000D+00 E= 2.746452D+00
MO Center= 6.0D-01, -6.7D-02, 6.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.894890 7 H s 129 -3.539904 8 H s
39 2.840784 2 C s 35 -2.571584 2 C s
56 -2.417123 2 C dyy 64 1.991388 3 C s
68 -1.813427 3 C s 10 -1.801017 1 C s
41 -1.784269 2 C py 6 1.459659 1 C s
Vector 97 Occ=0.000000D+00 E= 2.760968D+00
MO Center= 3.7D-01, 3.1D-02, 1.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.534293 6 H s 38 1.090423 2 C pz
39 -1.077312 2 C s 89 -1.035801 4 H s
43 -0.998690 2 C s 10 0.959058 1 C s
67 0.963700 3 C pz 119 -0.959018 7 H s
34 -0.882876 2 C pz 68 0.858554 3 C s
Vector 98 Occ=0.000000D+00 E= 2.811999D+00
MO Center= 5.6D-01, -1.8D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.640135 3 C s 139 3.685064 9 H s
14 -3.215269 1 C s 43 -2.993271 2 C s
129 2.805209 8 H s 68 -2.576550 3 C s
45 2.341940 2 C py 89 -2.205061 4 H s
39 2.067573 2 C s 41 -1.944551 2 C py
Vector 99 Occ=0.000000D+00 E= 2.896761D+00
MO Center= 7.0D-01, -3.2D-01, 8.0D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.271245 2 C pz 67 -1.249104 3 C pz
72 1.095171 3 C s 43 -0.978845 2 C s
63 0.875922 3 C pz 34 -0.852941 2 C pz
99 0.709888 5 H s 86 -0.688332 3 C dyz
139 0.602636 9 H s 26 -0.542862 1 C dxz
Vector 100 Occ=0.000000D+00 E= 2.947722D+00
MO Center= 5.2D-01, -3.0D-01, 9.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.775239 9 H s 39 -3.005924 2 C s
69 -2.960702 3 C px 6 -2.801313 1 C s
99 2.621421 5 H s 119 -2.255848 7 H s
35 2.219919 2 C s 53 2.172858 2 C dxx
89 2.110956 4 H s 64 -1.864892 3 C s
Vector 101 Occ=0.000000D+00 E= 3.036852D+00
MO Center= -3.9D-01, 8.2D-02, -5.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.736936 1 C s 43 -4.539735 2 C s
129 4.038459 8 H s 64 -3.784031 3 C s
109 3.703058 6 H s 6 -3.481142 1 C s
89 3.487884 4 H s 99 2.912823 5 H s
85 -2.800687 3 C dyy 82 -2.660149 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.111228D+00
MO Center= -8.3D-02, 1.3D-01, -8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.836698 6 H s 12 -1.189423 1 C py
99 -1.150597 5 H s 51 -0.855586 2 C dyz
54 -0.832507 2 C dxy 13 0.823668 1 C pz
10 -0.800441 1 C s 139 -0.793947 9 H s
78 -0.764478 3 C dxz 28 0.716543 1 C dyz
Vector 103 Occ=0.000000D+00 E= 3.151476D+00
MO Center= -5.0D-01, 1.4D-01, 2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.818066 1 C s 89 -2.533769 4 H s
119 -1.678938 7 H s 40 1.491267 2 C px
53 1.414243 2 C dxx 35 1.281778 2 C s
13 1.161427 1 C pz 70 -1.117385 3 C py
72 1.120246 3 C s 99 0.809936 5 H s
Vector 104 Occ=0.000000D+00 E= 3.162202D+00
MO Center= 5.5D-01, -4.0D-01, 9.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.151471 1 C dxz 10 1.093490 1 C s
80 1.069375 3 C dyz 89 1.036231 4 H s
13 -0.956356 1 C pz 40 0.868880 2 C px
109 -0.852776 6 H s 14 -0.840921 1 C s
49 0.795450 2 C dxz 70 -0.763336 3 C py
Vector 105 Occ=0.000000D+00 E= 3.172107D+00
MO Center= 4.4D-01, -3.0D-01, 4.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.256330 2 C s 64 2.077938 3 C s
139 -1.834936 9 H s 82 1.814502 3 C dxx
68 -1.726450 3 C s 72 -1.592234 3 C s
39 -1.438322 2 C s 54 1.386798 2 C dxy
99 -1.136495 5 H s 83 1.010941 3 C dxy
Vector 106 Occ=0.000000D+00 E= 3.202368D+00
MO Center= -5.3D-02, 9.6D-02, 3.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.770924 1 C s 40 2.768671 2 C px
119 -2.378635 7 H s 41 1.706954 2 C py
109 -1.552019 6 H s 69 -1.498272 3 C px
70 -1.374789 3 C py 68 1.277091 3 C s
85 -1.244609 3 C dyy 11 1.180893 1 C px
Vector 107 Occ=0.000000D+00 E= 3.233077D+00
MO Center= -4.2D-01, 4.6D-02, -1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.846251 3 C s 43 -1.967638 2 C s
99 1.633233 5 H s 25 -1.620190 1 C dxy
14 1.601179 1 C s 41 1.526968 2 C py
69 -1.238001 3 C px 39 -1.212567 2 C s
72 1.143768 3 C s 45 1.085033 2 C py
Vector 108 Occ=0.000000D+00 E= 3.249518D+00
MO Center= 2.3D-02, -1.8D-02, 3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.379226 3 C s 40 1.695964 2 C px
10 1.608623 1 C s 41 1.492746 2 C py
69 -1.447234 3 C px 43 -1.277767 2 C s
83 -1.280146 3 C dxy 119 -1.152787 7 H s
26 -1.009001 1 C dxz 72 0.830838 3 C s
Vector 109 Occ=0.000000D+00 E= 3.389077D+00
MO Center= 4.7D-01, -3.4D-02, 5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.899791 1 C s 40 4.307649 2 C px
72 3.482062 3 C s 39 -3.106601 2 C s
11 2.224311 1 C px 45 2.042685 2 C py
85 -1.825458 3 C dyy 43 -1.781272 2 C s
120 -1.723550 7 H s 68 -1.623154 3 C s
Vector 110 Occ=0.000000D+00 E= 3.410542D+00
MO Center= -1.4D-01, 1.1D-01, -2.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.868883 3 C s 10 3.819569 1 C s
43 -3.018023 2 C s 68 -2.350286 3 C s
40 2.314843 2 C px 11 1.789069 1 C px
6 -1.411919 1 C s 27 -1.322065 1 C dyy
70 -1.103399 3 C py 89 1.071867 4 H s
Vector 111 Occ=0.000000D+00 E= 3.434537D+00
MO Center= -3.4D-02, 1.5D-01, -5.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.930756 3 C s 72 -3.802490 3 C s
43 2.464152 2 C s 44 2.285685 2 C px
109 -2.262241 6 H s 41 2.145328 2 C py
39 -1.817837 2 C s 6 1.800259 1 C s
10 -1.738656 1 C s 14 1.593612 1 C s
Vector 112 Occ=0.000000D+00 E= 3.484576D+00
MO Center= 1.4D-01, -2.6D-01, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.966183 9 H s 64 -1.954034 3 C s
65 -1.904435 3 C px 145 -1.677040 9 H px
82 -1.641228 3 C dxx 25 1.413975 1 C dxy
10 -1.168559 1 C s 39 0.964967 2 C s
85 -0.953587 3 C dyy 129 0.917455 8 H s
Vector 113 Occ=0.000000D+00 E= 3.524177D+00
MO Center= -3.4D-01, 1.8D-01, -7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.034396 6 H s 13 1.901172 1 C pz
99 1.872296 5 H s 129 -1.826979 8 H s
64 1.550775 3 C s 55 1.422560 2 C dxz
27 -1.384807 1 C dyy 6 -1.315167 1 C s
28 1.294310 1 C dyz 85 1.245868 3 C dyy
Vector 114 Occ=0.000000D+00 E= 3.543343D+00
MO Center= -3.1D-01, 8.7D-02, 1.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.753618 5 H s 129 -2.226763 8 H s
64 2.167126 3 C s 68 -2.021781 3 C s
8 1.821942 1 C py 12 1.610527 1 C py
39 1.512140 2 C s 85 1.476032 3 C dyy
83 1.280110 3 C dxy 106 1.261228 5 H py
Vector 115 Occ=0.000000D+00 E= 3.597219D+00
MO Center= -3.7D-01, 9.4D-02, -1.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.201083 4 H s 9 -2.656857 1 C pz
39 2.364661 2 C s 43 -2.164109 2 C s
109 -1.950408 6 H s 13 -1.938802 1 C pz
129 -1.785992 8 H s 28 -1.773053 1 C dyz
66 -1.562160 3 C py 26 1.254954 1 C dxz
Vector 116 Occ=0.000000D+00 E= 3.612930D+00
MO Center= -4.5D-01, 2.2D-01, -8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.982672 2 C s 109 2.715427 6 H s
99 -1.986654 5 H s 119 -1.945851 7 H s
8 -1.931847 1 C py 14 1.922160 1 C s
53 1.924960 2 C dxx 28 1.873623 1 C dyz
11 -1.828631 1 C px 12 -1.744354 1 C py
Vector 117 Occ=0.000000D+00 E= 3.664241D+00
MO Center= -9.5D-02, -4.8D-03, -6.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.410148 3 C s 129 4.334148 8 H s
43 -4.152766 2 C s 39 4.079562 2 C s
85 -3.630008 3 C dyy 53 3.114086 2 C dxx
139 3.104402 9 H s 82 -2.964089 3 C dxx
14 2.711117 1 C s 35 2.345572 2 C s
Vector 118 Occ=0.000000D+00 E= 3.678769D+00
MO Center= 4.7D-01, -1.0D-01, 5.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.008088 2 C s 43 -1.601208 2 C s
99 1.504275 5 H s 72 1.391580 3 C s
64 -1.226963 3 C s 41 -1.194282 2 C py
68 -1.133425 3 C s 57 1.101798 2 C dyz
86 1.097624 3 C dyz 51 -1.044968 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.744796D+00
MO Center= -1.4D-01, 1.4D-01, -9.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.438088 2 C dxy 83 -2.670679 3 C dxy
37 2.120759 2 C py 119 -2.127904 7 H s
25 1.962385 1 C dxy 66 1.753577 3 C py
72 -1.754774 3 C s 129 1.526907 8 H s
14 1.390525 1 C s 53 1.271052 2 C dxx
Vector 120 Occ=0.000000D+00 E= 3.784999D+00
MO Center= -2.9D-01, 2.6D-02, -6.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.774134 1 C s 68 2.523200 3 C s
83 -2.426818 3 C dxy 44 2.334100 2 C px
139 2.305474 9 H s 41 2.231150 2 C py
54 1.938380 2 C dxy 129 1.943802 8 H s
72 -1.885567 3 C s 70 1.688794 3 C py
Vector 121 Occ=0.000000D+00 E= 3.819367D+00
MO Center= -3.7D-01, 8.5D-02, 1.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.912886 7 H s 56 -3.281584 2 C dyy
54 -2.331346 2 C dxy 43 -2.099160 2 C s
129 1.990367 8 H s 35 -1.928887 2 C s
39 1.730626 2 C s 6 -1.614697 1 C s
37 -1.570160 2 C py 29 -1.445257 1 C dzz
Vector 122 Occ=0.000000D+00 E= 3.832440D+00
MO Center= -1.3D-01, -1.8D-01, -2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.251034 9 H s 82 -3.690624 3 C dxx
119 -2.990375 7 H s 54 2.480346 2 C dxy
65 -2.249740 3 C px 56 2.050164 2 C dyy
64 -1.621127 3 C s 145 -1.527200 9 H px
68 1.221352 3 C s 37 1.144157 2 C py
Vector 123 Occ=0.000000D+00 E= 3.936117D+00
MO Center= 9.7D-01, -1.8D-01, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.987858 2 C s 72 -0.823068 3 C s
124 -0.689672 7 H pz 144 -0.654017 9 H pz
134 -0.624342 8 H pz 55 -0.617413 2 C dxz
127 0.572324 7 H pz 137 0.541180 8 H pz
14 -0.517975 1 C s 86 0.509979 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.955997D+00
MO Center= -8.6D-01, 2.5D-01, 9.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.216418 3 C s 72 1.042008 3 C s
26 -0.940142 1 C dxz 89 -0.847690 4 H s
39 -0.800373 2 C s 43 -0.757959 2 C s
6 0.749768 1 C s 29 0.667276 1 C dzz
92 -0.667348 4 H px 97 0.655575 4 H pz
Vector 125 Occ=0.000000D+00 E= 3.987251D+00
MO Center= 6.2D-01, -5.3D-01, 5.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.966491 2 C s 14 -1.655969 1 C s
10 -1.095447 1 C s 53 -0.828698 2 C dxx
143 -0.803048 9 H py 56 0.763436 2 C dyy
100 0.654029 5 H s 12 0.645538 1 C py
129 -0.612435 8 H s 146 0.564340 9 H py
Vector 126 Occ=0.000000D+00 E= 3.996560D+00
MO Center= 1.2D+00, -3.9D-01, 2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.946071 3 C dxz 144 0.893822 9 H pz
78 -0.856614 3 C dxz 147 -0.788773 9 H pz
14 -0.694494 1 C s 43 0.589644 2 C s
57 -0.532912 2 C dyz 127 0.426755 7 H pz
68 -0.416023 3 C s 55 -0.411316 2 C dxz
Vector 127 Occ=0.000000D+00 E= 4.010512D+00
MO Center= 3.2D-02, -4.0D-02, -1.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.012462 3 C s 43 -1.162660 2 C s
68 -1.116908 3 C s 45 1.030218 2 C py
10 0.846639 1 C s 40 0.819279 2 C px
39 0.812531 2 C s 54 -0.788154 2 C dxy
124 0.659282 7 H pz 134 -0.644815 8 H pz
Vector 128 Occ=0.000000D+00 E= 4.029345D+00
MO Center= -2.2D-01, 2.3D-01, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.426082 2 C s 72 -3.365356 3 C s
54 1.834983 2 C dxy 10 -1.746326 1 C s
45 -1.731913 2 C py 40 -1.391095 2 C px
82 -1.282304 3 C dxx 56 1.161608 2 C dyy
14 -1.073171 1 C s 139 1.009922 9 H s
Vector 129 Occ=0.000000D+00 E= 4.049257D+00
MO Center= -6.1D-01, 2.4D-01, -9.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.507214 1 C s 72 -3.388269 3 C s
39 -2.987476 2 C s 68 1.660189 3 C s
129 -1.389325 8 H s 36 -1.353693 2 C px
119 1.309514 7 H s 7 -1.244619 1 C px
27 1.229110 1 C dyy 45 -1.220948 2 C py
Vector 130 Occ=0.000000D+00 E= 4.115623D+00
MO Center= -1.3D+00, 2.7D-01, -4.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.923230 1 C pz 43 0.912278 2 C s
104 0.780781 5 H pz 107 -0.758936 5 H pz
72 -0.752660 3 C s 14 -0.741584 1 C s
113 0.614286 6 H py 28 -0.603258 1 C dyz
116 -0.543912 6 H py 117 -0.539986 6 H pz
Vector 131 Occ=0.000000D+00 E= 4.135456D+00
MO Center= -1.4D+00, 4.9D-01, 1.9D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.226614 1 C py 43 0.929593 2 C s
93 0.907965 4 H py 96 -0.904295 4 H py
72 -0.875200 3 C s 41 -0.640623 2 C py
64 -0.629621 3 C s 25 -0.616200 1 C dxy
28 0.605954 1 C dyz 85 -0.591370 3 C dyy
Vector 132 Occ=0.000000D+00 E= 4.149925D+00
MO Center= 6.1D-02, -9.1D-02, -3.9D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.877853 2 C s 119 3.347121 7 H s
10 -3.167898 1 C s 56 -2.890824 2 C dyy
43 -2.603963 2 C s 14 2.494021 1 C s
35 -2.377578 2 C s 54 -1.941441 2 C dxy
82 1.819420 3 C dxx 40 -1.767391 2 C px
Vector 133 Occ=0.000000D+00 E= 4.197992D+00
MO Center= 2.0D-01, -4.7D-01, 4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.359953 3 C s 39 -3.084926 2 C s
72 -2.573954 3 C s 43 2.247743 2 C s
10 -1.774640 1 C s 70 1.700944 3 C py
64 -1.601425 3 C s 40 -1.429829 2 C px
56 1.414584 2 C dyy 41 1.379692 2 C py
Vector 134 Occ=0.000000D+00 E= 4.250601D+00
MO Center= -1.7D-01, 6.4D-01, -4.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.332679 3 C s 39 -3.678868 2 C s
41 2.281209 2 C py 53 2.103565 2 C dxx
72 -2.065036 3 C s 85 -1.882587 3 C dyy
43 1.541984 2 C s 64 -1.456033 3 C s
129 1.442719 8 H s 70 1.342589 3 C py
Vector 135 Occ=0.000000D+00 E= 4.441120D+00
MO Center= 1.3D-02, 3.4D-02, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.216430 1 C s 39 3.228476 2 C s
139 2.775738 9 H s 43 -2.430464 2 C s
68 -2.312721 3 C s 119 -2.134697 7 H s
82 -2.108345 3 C dxx 129 1.782261 8 H s
54 1.377844 2 C dxy 64 -1.288905 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642653D+00
MO Center= 7.2D-01, -3.5D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.273350 1 C s 43 -3.770913 2 C s
129 -2.432505 8 H s 53 -1.997234 2 C dxx
68 1.996915 3 C s 85 1.998623 3 C dyy
44 1.894010 2 C px 35 -1.871902 2 C s
139 -1.799797 9 H s 6 1.695706 1 C s
Vector 137 Occ=0.000000D+00 E= 4.910728D+00
MO Center= 5.5D-02, 3.6D-01, 4.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.160489 1 C s 53 -2.155164 2 C dxx
10 -1.890021 1 C s 139 -1.842303 9 H s
24 1.705877 1 C dxx 7 1.671765 1 C px
36 1.516042 2 C px 64 1.375231 3 C s
82 1.368334 3 C dxx 29 1.328315 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.060524D+00
MO Center= 4.0D-02, -5.6D-01, 7.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.807113 2 C px 14 1.650236 1 C s
73 -1.090085 3 C px 66 1.045293 3 C py
74 -1.039795 3 C py 130 -1.029126 8 H s
140 0.890083 9 H s 77 -0.738832 3 C dxy
72 -0.734431 3 C s 131 -0.733278 8 H s
Vector 139 Occ=0.000000D+00 E= 5.066834D+00
MO Center= -1.2D+00, 5.3D-01, -9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.845631 2 C s 72 -1.612596 3 C s
9 -1.346183 1 C pz 22 -1.084278 1 C dyz
109 -0.942793 6 H s 20 0.936281 1 C dxz
89 0.861793 4 H s 45 -0.732147 2 C py
94 -0.730129 4 H pz 73 0.671904 3 C px
Vector 140 Occ=0.000000D+00 E= 5.179502D+00
MO Center= -9.9D-02, -1.3D-01, -6.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.198272 2 C dxy 43 2.974768 2 C s
119 2.565557 7 H s 37 -2.402580 2 C py
66 -2.287282 3 C py 72 -2.266993 3 C s
139 -1.827791 9 H s 83 1.583116 3 C dxy
39 -1.398839 2 C s 129 -1.391064 8 H s
Vector 141 Occ=0.000000D+00 E= 5.204402D+00
MO Center= 2.4D-01, -9.6D-03, -1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.338096 2 C dyy 35 1.746158 2 C s
82 -1.615717 3 C dxx 119 -1.439293 7 H s
64 -1.401048 3 C s 65 1.330089 3 C px
83 1.187482 3 C dxy 45 1.135438 2 C py
37 -1.073829 2 C py 48 -1.060503 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.653546D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.367284 3 C s 43 5.048782 2 C s
39 -4.711525 2 C s 35 -4.450328 2 C s
68 -3.480870 3 C s 14 -2.775347 1 C s
76 2.292585 3 C dxx 79 2.263756 3 C dyy
81 2.269247 3 C dzz 47 2.223196 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811488D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.083704 1 C s 6 6.662740 1 C s
21 -3.163627 1 C dyy 23 -3.174534 1 C dzz
18 -3.130283 1 C dxx 27 -2.497847 1 C dyy
29 -2.404163 1 C dzz 24 -2.390479 1 C dxx
43 -2.220072 2 C s 2 -1.795655 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949137D+00
MO Center= 6.2D-01, -1.6D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.762703 2 C s 68 -5.907945 3 C s
35 4.403011 2 C s 64 -4.271002 3 C s
43 -3.653962 2 C s 72 3.653938 3 C s
50 -2.314894 2 C dyy 52 -2.303951 2 C dzz
47 -2.269797 2 C dxx 10 -2.216178 1 C s
Vector 145 Occ=0.000000D+00 E= 3.464485D+01
MO Center= 6.8D-01, -2.6D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.853943 2 C s 64 -5.064272 3 C s
39 -4.976939 2 C s 68 -4.757701 3 C s
35 -3.433992 2 C s 60 3.327348 3 C s
14 -3.306658 1 C s 31 2.825436 2 C s
53 2.002436 2 C dxx 76 1.994311 3 C dxx
Vector 146 Occ=0.000000D+00 E= 3.531669D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.608337 1 C s 6 5.713570 1 C s
2 -4.397334 1 C s 39 -3.409083 2 C s
27 -2.770399 1 C dyy 23 -2.699138 1 C dzz
21 -2.681017 1 C dyy 18 -2.639602 1 C dxx
24 -2.612520 1 C dxx 29 -2.585660 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561625D+01
MO Center= 6.1D-01, -1.3D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.892268 2 C s 68 -6.737876 3 C s
43 -5.368989 2 C s 72 4.799851 3 C s
35 4.176681 2 C s 64 -3.679869 3 C s
31 -3.363349 2 C s 60 3.024986 3 C s
53 -2.487214 2 C dxx 58 -2.272519 2 C dzz
center of mass
--------------
x = 0.05172722 y = -0.00185549 z = 0.00426868
moments of inertia (a.u.)
------------------
69.383418108235 59.479677312031 -19.244519758048
59.479677312031 165.236595577213 9.863988034096
-19.244519758048 9.863988034096 218.201244540253
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137885 -0.068942 -0.068942 -0.000000
1 0 1 0 0.084714 0.042357 0.042357 -0.000000
1 0 0 1 -0.005805 -0.002902 -0.002902 0.000000
2 2 0 0 -14.583205 -58.024744 -58.024744 101.466283
2 1 1 0 0.034529 17.732855 17.732855 -35.431182
2 1 0 1 0.181207 -5.925659 -5.925659 12.032526
2 0 2 0 -14.275762 -28.801867 -28.801867 43.327972
2 0 1 1 -0.170977 3.017199 3.017199 -6.205376
2 0 0 2 -16.355469 -11.772880 -11.772880 7.190292
Task times cpu: 17.6s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17378154 0.38310321 -0.14458554
2 C 6.0000 0.31662346 0.35314221 0.00461646
3 C 6.0000 1.05046946 -0.74300079 0.15621746
4 H 1.0000 -1.66188254 0.61190421 0.80550846
5 H 1.0000 -1.55185554 -0.59166279 -0.46355554
6 H 1.0000 -1.48756854 1.12502621 -0.87846154
7 H 1.0000 0.81610046 1.31732021 -0.00620054
8 H 1.0000 0.60068646 -1.72838479 0.17551846
9 H 1.0000 2.12465146 -0.69367079 0.26970046
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8707810842
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62060
18 Bend 4 1 6 108.32890
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 98.41778
24 Torsion 3 2 1 5 -20.00214
25 Torsion 3 2 1 6 -140.51675
26 Torsion 4 1 2 7 -81.02419
27 Torsion 5 1 2 7 160.55589
28 Torsion 6 1 2 7 40.04128
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17378154 0.38310321 -0.14458554
C 0.31662346 0.35314221 0.00461646
C 1.05046946 -0.74300079 0.15621746
H -1.66188254 0.61190421 0.80550846
H -1.55185554 -0.59166279 -0.46355554
H -1.48756854 1.12502621 -0.87846154
H 0.81610046 1.31732021 -0.00620054
H 0.60068646 -1.72838479 0.17551846
H 2.12465146 -0.69367079 0.26970046
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 496.0
Time prior to 1st pass: 496.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9506447100 -1.89D+02 3.96D-04 8.14D-03 500.2
d= 0,ls=0.0,diis 2 -117.9521526322 -1.51D-03 5.51D-05 5.42D-05 504.4
d= 0,ls=0.0,diis 3 -117.9521680616 -1.54D-05 1.15D-05 2.52D-06 508.5
d= 0,ls=0.0,diis 4 -117.9521679454 1.16D-07 6.29D-06 3.61D-06 512.7
Total DFT energy = -117.952167945350
One electron energy = -297.156169810095
Coulomb energy = 126.842064445364
Exchange-Corr. energy = -18.508843664813
Nuclear repulsion energy = 70.870781084194
Numeric. integr. density = 24.000006705673
Total iterative time = 16.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017903D+01
MO Center= 3.2D-01, 3.5D-01, 4.7D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452878 2 C s
39 0.068516 2 C s 43 -0.053442 2 C s
72 0.030983 3 C s 35 0.030014 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016927D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452971 1 C s
10 0.058352 1 C s 6 0.035644 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016308D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564846 3 C s 60 0.452958 3 C s
68 0.058109 3 C s 64 0.036728 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910691D-01
MO Center= 8.1D-02, 6.0D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343849 2 C s 64 0.256683 3 C s
6 0.252880 1 C s 39 0.138649 2 C s
31 -0.128633 2 C s 68 0.098279 3 C s
60 -0.096764 3 C s 2 -0.093390 1 C s
30 -0.086628 2 C s 10 0.080512 1 C s
Vector 5 Occ=2.000000D+00 E=-6.896366D-01
MO Center= -2.6D-01, 8.6D-03, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342110 1 C s 64 -0.307061 3 C s
10 0.149294 1 C s 2 -0.126228 1 C s
68 -0.117817 3 C s 36 -0.111985 2 C px
60 0.110440 3 C s 109 0.085272 6 H s
1 -0.084217 1 C s 89 0.080681 4 H s
Vector 6 Occ=2.000000D+00 E=-5.578531D-01
MO Center= 3.8D-01, -7.7D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301181 2 C s 64 -0.232751 3 C s
119 0.140047 7 H s 39 0.133391 2 C s
6 -0.128909 1 C s 129 -0.116535 8 H s
66 0.115029 3 C py 118 0.114497 7 H s
68 -0.110428 3 C s 31 -0.101792 2 C s
Vector 7 Occ=2.000000D+00 E=-4.712130D-01
MO Center= 4.7D-01, -5.1D-02, 1.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205213 3 C px 139 0.172735 9 H s
37 0.159682 2 C py 61 0.151534 3 C px
138 0.125446 9 H s 8 0.123713 1 C py
119 0.122193 7 H s 33 0.118053 2 C py
109 0.102087 6 H s 69 0.098131 3 C px
Vector 8 Occ=2.000000D+00 E=-4.271814D-01
MO Center= -1.5D-02, -3.2D-01, 2.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222264 3 C py 129 -0.179389 8 H s
36 0.168807 2 C px 62 0.163314 3 C py
7 -0.160291 1 C px 128 -0.123261 8 H s
32 0.118605 2 C px 37 -0.118936 2 C py
70 0.114397 3 C py 3 -0.110201 1 C px
Vector 9 Occ=2.000000D+00 E=-4.182480D-01
MO Center= -1.1D+00, 4.2D-01, -2.9D-05, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.273180 1 C pz 89 0.209094 4 H s
5 0.194919 1 C pz 13 0.164742 1 C pz
88 0.147133 4 H s 109 -0.144843 6 H s
108 -0.101962 6 H s 38 0.098420 2 C pz
99 -0.098092 5 H s 90 0.090916 4 H s
Vector 10 Occ=2.000000D+00 E=-3.759862D-01
MO Center= -5.3D-01, 1.6D-01, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226393 1 C py 99 -0.170033 5 H s
109 0.169824 6 H s 4 0.162753 1 C py
65 -0.155930 3 C px 12 0.150483 1 C py
37 -0.125085 2 C py 108 0.122267 6 H s
139 -0.120743 9 H s 98 -0.116479 5 H s
Vector 11 Occ=2.000000D+00 E=-3.493605D-01
MO Center= 3.3D-01, -3.6D-02, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.179299 7 H s 7 0.175765 1 C px
36 -0.168374 2 C px 129 -0.144211 8 H s
139 0.134827 9 H s 118 -0.132123 7 H s
37 -0.130746 2 C py 3 0.121501 1 C px
65 0.117791 3 C px 32 -0.115655 2 C px
Vector 12 Occ=2.000000D+00 E=-2.628807D-01
MO Center= 5.3D-01, -1.8D-01, 8.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274683 3 C pz 38 0.253098 2 C pz
71 0.235839 3 C pz 42 0.211629 2 C pz
63 0.183165 3 C pz 34 0.167589 2 C pz
89 -0.105863 4 H s 90 -0.093668 4 H s
9 -0.079405 1 C pz 88 -0.068247 4 H s
Vector 13 Occ=0.000000D+00 E=-4.563204D-03
MO Center= -6.0D-01, 4.7D-01, 1.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.956287 1 C s 43 -3.620973 2 C s
72 2.428649 3 C s 44 1.772007 2 C px
121 -1.561575 7 H s 45 1.203814 2 C py
91 -1.063527 4 H s 131 -1.065050 8 H s
111 -1.007044 6 H s 101 -0.919330 5 H s
Vector 14 Occ=0.000000D+00 E=-1.694074D-03
MO Center= 4.9D-01, -3.4D-01, 3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.314454 3 C s 43 -1.187122 2 C s
46 -0.797339 2 C pz 75 0.712429 3 C pz
14 0.698910 1 C s 101 -0.664069 5 H s
91 0.603278 4 H s 45 0.548439 2 C py
42 -0.408772 2 C pz 121 -0.366124 7 H s
Vector 15 Occ=0.000000D+00 E= 1.540568D-02
MO Center= 5.1D-01, 3.7D-01, -8.3D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.078032 1 C s 121 2.366571 7 H s
72 -1.965587 3 C s 141 1.743461 9 H s
43 -1.581047 2 C s 101 -1.522376 5 H s
45 -1.052550 2 C py 91 -0.814208 4 H s
131 -0.603921 8 H s 111 -0.560276 6 H s
Vector 16 Occ=0.000000D+00 E= 1.747142D-02
MO Center= 5.0D-01, -9.2D-01, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.958386 3 C s 43 -3.327340 2 C s
131 -2.479748 8 H s 111 1.387894 6 H s
141 -1.281954 9 H s 121 1.110953 7 H s
91 0.502752 4 H s 15 0.490618 1 C px
74 -0.376023 3 C py 16 -0.296742 1 C py
Vector 17 Occ=0.000000D+00 E= 3.530638D-02
MO Center= -1.4D+00, 1.1D+00, 5.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.293836 2 C s 72 -4.896244 3 C s
91 -3.994435 4 H s 111 2.942530 6 H s
17 1.747769 1 C pz 45 -1.704726 2 C py
73 1.387506 3 C px 101 1.250141 5 H s
14 -1.035986 1 C s 141 -0.662107 9 H s
Vector 18 Occ=0.000000D+00 E= 4.524012D-02
MO Center= 8.0D-01, -1.5D-01, 4.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.819284 9 H s 121 -5.105439 7 H s
131 -4.651812 8 H s 43 3.714140 2 C s
73 -3.658501 3 C px 44 3.128615 2 C px
74 -2.670942 3 C py 45 2.476048 2 C py
111 1.581730 6 H s 72 -1.155822 3 C s
Vector 19 Occ=0.000000D+00 E= 5.579143D-02
MO Center= -8.7D-01, -9.0D-01, -5.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 5.034731 5 H s 131 -3.785377 8 H s
111 -2.942002 6 H s 141 1.925847 9 H s
16 1.723832 1 C py 44 1.468862 2 C px
73 -1.328017 3 C px 74 -1.179591 3 C py
72 -1.021098 3 C s 91 -0.961785 4 H s
Vector 20 Occ=0.000000D+00 E= 7.928091D-02
MO Center= -4.9D-01, 8.9D-02, -7.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.437318 2 C s 14 -7.226517 1 C s
72 -6.383153 3 C s 121 3.665668 7 H s
15 -3.540259 1 C px 44 -2.877691 2 C px
45 -2.831647 2 C py 91 -2.602754 4 H s
131 1.974679 8 H s 73 1.800072 3 C px
Vector 21 Occ=0.000000D+00 E= 8.819231D-02
MO Center= 5.1D-01, -3.4D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.580548 2 C s 72 -9.249490 3 C s
14 -7.181606 1 C s 45 -4.325813 2 C py
121 3.454493 7 H s 73 3.108719 3 C px
15 -2.261616 1 C px 44 -2.201246 2 C px
111 -2.098357 6 H s 141 -1.770846 9 H s
Vector 22 Occ=0.000000D+00 E= 9.018684D-02
MO Center= -4.4D-01, -2.7D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.367361 2 C s 72 -12.818412 3 C s
14 -6.005156 1 C s 45 -5.849483 2 C py
16 3.094606 1 C py 121 3.095750 7 H s
73 3.035966 3 C px 101 2.795635 5 H s
74 -2.771938 3 C py 111 -2.745633 6 H s
Vector 23 Occ=0.000000D+00 E= 1.007152D-01
MO Center= -4.4D-01, 1.1D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.134086 2 C s 14 -15.044799 1 C s
72 -8.909726 3 C s 73 4.801817 3 C px
44 -4.684046 2 C px 45 -4.455228 2 C py
15 -4.432463 1 C px 141 -4.207434 9 H s
121 4.133210 7 H s 131 3.598533 8 H s
Vector 24 Occ=0.000000D+00 E= 1.136990D-01
MO Center= 4.0D-01, 1.1D-02, 5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.753368 2 C s 14 -10.650567 1 C s
44 -6.093081 2 C px 73 3.656990 3 C px
15 -2.173443 1 C px 141 -2.002314 9 H s
16 -1.900276 1 C py 46 -1.700610 2 C pz
68 1.512710 3 C s 121 1.446815 7 H s
Vector 25 Occ=0.000000D+00 E= 1.224964D-01
MO Center= -8.6D-01, 4.8D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.750470 1 C s 72 3.763257 3 C s
101 -3.359633 5 H s 44 3.310411 2 C px
43 -2.956561 2 C s 111 -2.968979 6 H s
91 -2.342053 4 H s 141 -2.297480 9 H s
45 2.047597 2 C py 121 -1.747461 7 H s
Vector 26 Occ=0.000000D+00 E= 1.378005D-01
MO Center= 3.6D-01, 4.9D-01, 2.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 6.390387 7 H s 44 -5.196182 2 C px
72 4.721761 3 C s 15 -3.369588 1 C px
14 -3.235182 1 C s 45 -2.749229 2 C py
101 -2.249932 5 H s 91 -2.218650 4 H s
43 -2.070257 2 C s 141 1.628710 9 H s
Vector 27 Occ=0.000000D+00 E= 1.379868D-01
MO Center= 2.4D-01, -3.7D-01, 9.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.262886 1 C s 72 -15.550679 3 C s
44 11.950892 2 C px 74 -7.445073 3 C py
15 6.623179 1 C px 43 -5.695289 2 C s
131 -4.664109 8 H s 16 -2.864489 1 C py
46 2.705984 2 C pz 101 -2.633244 5 H s
Vector 28 Occ=0.000000D+00 E= 1.432340D-01
MO Center= 3.6D-01, -4.8D-01, -3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.191815 3 C s 14 -5.689956 1 C s
111 4.283020 6 H s 141 -3.425619 9 H s
131 -3.097975 8 H s 91 -2.905316 4 H s
17 2.696024 1 C pz 101 2.348370 5 H s
68 -2.149003 3 C s 73 1.860534 3 C px
Vector 29 Occ=0.000000D+00 E= 1.466405D-01
MO Center= 3.4D-01, -1.1D+00, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.907912 1 C s 44 8.831312 2 C px
131 -7.208682 8 H s 74 -5.531480 3 C py
101 4.262132 5 H s 15 3.942227 1 C px
43 -3.879765 2 C s 16 3.066855 1 C py
111 -2.656511 6 H s 91 2.612689 4 H s
Vector 30 Occ=0.000000D+00 E= 1.596942D-01
MO Center= 6.1D-01, 1.5D-01, 1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.767726 3 C s 45 12.069262 2 C py
14 -11.458839 1 C s 73 -10.423251 3 C px
121 -9.045835 7 H s 141 9.089292 9 H s
131 -6.114130 8 H s 15 -3.745102 1 C px
16 -2.989159 1 C py 101 -2.750601 5 H s
Vector 31 Occ=0.000000D+00 E= 1.655084D-01
MO Center= -2.2D-02, 1.0D-01, 2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.353863 3 C s 43 -39.294170 2 C s
44 -14.935452 2 C px 45 13.643875 2 C py
74 13.115312 3 C py 14 -10.362606 1 C s
101 -7.694342 5 H s 131 5.507472 8 H s
91 5.215792 4 H s 16 -5.119909 1 C py
Vector 32 Occ=0.000000D+00 E= 1.835759D-01
MO Center= -8.9D-01, 2.8D-01, -7.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.062005 5 H s 131 -4.075140 8 H s
111 -3.568923 6 H s 121 3.163783 7 H s
45 -2.800894 2 C py 110 2.422980 6 H s
16 2.357203 1 C py 141 2.292624 9 H s
73 -2.203765 3 C px 74 -1.984150 3 C py
Vector 33 Occ=0.000000D+00 E= 2.055032D-01
MO Center= -2.2D-01, 1.9D-01, 8.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.753729 3 C s 14 -17.692774 1 C s
44 -10.176933 2 C px 43 -7.178194 2 C s
45 5.616180 2 C py 73 -5.336853 3 C px
15 -5.301043 1 C px 74 5.060249 3 C py
141 3.341770 9 H s 90 2.679655 4 H s
Vector 34 Occ=0.000000D+00 E= 2.090348D-01
MO Center= 7.7D-02, -9.4D-02, -2.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.230837 1 C s 43 -18.595415 2 C s
44 12.017424 2 C px 15 6.852665 1 C px
74 -4.810179 3 C py 131 -3.905865 8 H s
130 -3.711337 8 H s 72 -3.566773 3 C s
68 3.009679 3 C s 73 -2.795796 3 C px
Vector 35 Occ=0.000000D+00 E= 2.195855D-01
MO Center= 3.9D-01, -4.1D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.144529 2 C s 72 -52.122156 3 C s
14 -26.759911 1 C s 45 -17.926595 2 C py
74 -8.302726 3 C py 73 6.847497 3 C px
15 -6.664820 1 C px 121 6.301673 7 H s
39 -4.195327 2 C s 16 4.135490 1 C py
Vector 36 Occ=0.000000D+00 E= 2.594186D-01
MO Center= -2.4D-01, 2.7D-01, 5.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.129273 1 C s 44 15.386422 2 C px
72 -11.246552 3 C s 43 -7.698989 2 C s
15 6.950107 1 C px 74 -6.680518 3 C py
121 -6.319815 7 H s 73 -5.599549 3 C px
131 -5.393968 8 H s 141 5.234918 9 H s
Vector 37 Occ=0.000000D+00 E= 2.854114D-01
MO Center= -1.2D+00, 2.4D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.382638 1 C s 72 -13.567732 3 C s
10 8.194910 1 C s 45 -7.371818 2 C py
73 7.195334 3 C px 39 -5.745105 2 C s
90 -5.353648 4 H s 100 -4.663990 5 H s
121 4.649061 7 H s 110 -4.571833 6 H s
Vector 38 Occ=0.000000D+00 E= 3.480800D-01
MO Center= 3.2D-01, -1.7D-01, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.939630 1 C s 43 -17.194823 2 C s
44 13.235995 2 C px 73 -12.573984 3 C px
45 11.201362 2 C py 72 11.029495 3 C s
121 -7.956086 7 H s 131 -7.317087 8 H s
141 7.162374 9 H s 74 -6.028861 3 C py
Vector 39 Occ=0.000000D+00 E= 3.707779D-01
MO Center= 3.4D-01, -4.0D-01, -1.6D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.370863 3 C s 68 -8.992263 3 C s
39 7.760151 2 C s 14 -6.950626 1 C s
44 -5.985465 2 C px 43 -5.147784 2 C s
74 4.860547 3 C py 41 -4.127184 2 C py
70 -3.929142 3 C py 45 3.170642 2 C py
Vector 40 Occ=0.000000D+00 E= 4.065525D-01
MO Center= 1.7D-01, -1.1D-02, 3.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.737350 2 C s 72 -6.469905 3 C s
68 -6.245763 3 C s 14 -5.707878 1 C s
45 -4.593599 2 C py 121 2.590683 7 H s
44 -2.536198 2 C px 64 2.250500 3 C s
15 -2.211592 1 C px 10 1.953401 1 C s
Vector 41 Occ=0.000000D+00 E= 4.305903D-01
MO Center= -4.1D-01, 1.6D-01, -2.2D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.126098 2 C s 14 -8.224414 1 C s
39 -5.437421 2 C s 73 -3.932271 3 C px
10 -3.663210 1 C s 141 3.422883 9 H s
35 2.418028 2 C s 130 -2.424818 8 H s
121 -2.385559 7 H s 90 2.362884 4 H s
Vector 42 Occ=0.000000D+00 E= 4.423741D-01
MO Center= -1.5D-01, 1.9D-01, 4.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.525114 2 C s 72 -12.376914 3 C s
14 -9.279106 1 C s 10 -5.749937 1 C s
45 -4.827809 2 C py 74 -3.560744 3 C py
110 3.072217 6 H s 121 2.679181 7 H s
120 2.580490 7 H s 131 -2.185000 8 H s
Vector 43 Occ=0.000000D+00 E= 4.636279D-01
MO Center= -2.8D-01, 3.4D-02, -1.4D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.378750 2 C s 72 -10.214199 3 C s
45 -4.970445 2 C py 74 -4.285416 3 C py
44 4.203871 2 C px 68 -3.961634 3 C s
39 -3.571539 2 C s 101 3.471283 5 H s
16 3.186753 1 C py 131 -3.173949 8 H s
Vector 44 Occ=0.000000D+00 E= 4.704531D-01
MO Center= -6.1D-01, 4.2D-01, -3.1D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.052924 3 C s 45 4.276675 2 C py
39 -4.088983 2 C s 16 -3.515711 1 C py
121 -2.604074 7 H s 10 2.404326 1 C s
101 -2.299033 5 H s 120 -2.133169 7 H s
111 1.910873 6 H s 68 1.770199 3 C s
Vector 45 Occ=0.000000D+00 E= 5.079303D-01
MO Center= 1.7D-01, -2.2D-01, -7.5D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.466341 2 C s 72 -18.866929 3 C s
10 -10.910357 1 C s 45 -5.318998 2 C py
14 -5.139920 1 C s 39 3.965124 2 C s
6 3.352828 1 C s 73 2.632204 3 C px
130 2.319518 8 H s 140 1.866341 9 H s
Vector 46 Occ=0.000000D+00 E= 5.178269D-01
MO Center= -2.5D-01, -1.7D-02, 1.9D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.229905 1 C s 72 -4.507475 3 C s
39 -3.672478 2 C s 14 3.064500 1 C s
45 -2.577466 2 C py 6 -2.498389 1 C s
68 2.396154 3 C s 90 -2.406720 4 H s
13 1.770717 1 C pz 120 1.760708 7 H s
Vector 47 Occ=0.000000D+00 E= 5.261445D-01
MO Center= 5.3D-01, 6.5D-02, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 2.586364 2 C py 68 2.056381 3 C s
14 -1.941409 1 C s 10 -1.809805 1 C s
72 1.761797 3 C s 120 -1.735657 7 H s
121 -1.395421 7 H s 110 1.298279 6 H s
13 0.947693 1 C pz 64 -0.923425 3 C s
Vector 48 Occ=0.000000D+00 E= 5.387691D-01
MO Center= 4.0D-01, -6.1D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.299044 3 C s 68 -11.095820 3 C s
39 8.417014 2 C s 43 -8.213762 2 C s
10 -5.642108 1 C s 64 3.660124 3 C s
44 -3.465702 2 C px 14 -3.160608 1 C s
35 -2.948001 2 C s 121 2.511036 7 H s
Vector 49 Occ=0.000000D+00 E= 5.505146D-01
MO Center= -1.0D-01, 1.7D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.514807 2 C s 72 -9.685258 3 C s
10 8.939588 1 C s 68 -5.248704 3 C s
140 3.325747 9 H s 6 -2.938742 1 C s
39 -2.612154 2 C s 74 -2.545121 3 C py
90 -2.429448 4 H s 14 -2.374836 1 C s
Vector 50 Occ=0.000000D+00 E= 5.600063D-01
MO Center= -2.6D-02, 4.5D-01, 3.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.062673 2 C s 14 8.447035 1 C s
39 6.410419 2 C s 10 4.069145 1 C s
44 3.962748 2 C px 120 -2.642283 7 H s
15 2.538878 1 C px 90 -2.387021 4 H s
91 2.141724 4 H s 73 -2.058488 3 C px
Vector 51 Occ=0.000000D+00 E= 5.654287D-01
MO Center= -2.4D-01, 1.3D-01, -4.6D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.201039 1 C s 72 -6.437792 3 C s
68 6.024088 3 C s 44 5.540970 2 C px
110 -2.944865 6 H s 111 2.696719 6 H s
15 2.346349 1 C px 74 -2.227224 3 C py
13 -2.127484 1 C pz 121 -1.955655 7 H s
Vector 52 Occ=0.000000D+00 E= 5.817871D-01
MO Center= -7.1D-01, -5.1D-01, -2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.569252 2 C s 72 -12.183751 3 C s
10 -8.874642 1 C s 68 4.571728 3 C s
100 4.194797 5 H s 45 -3.949836 2 C py
14 -3.865918 1 C s 39 -3.161502 2 C s
131 2.631856 8 H s 6 2.435323 1 C s
Vector 53 Occ=0.000000D+00 E= 5.986934D-01
MO Center= -1.2D-01, 1.0D-01, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.810902 2 C s 39 -9.266854 2 C s
72 -8.995847 3 C s 14 -5.874603 1 C s
10 4.657155 1 C s 44 -2.942686 2 C px
15 -2.736283 1 C px 68 2.674350 3 C s
45 -2.596570 2 C py 11 2.412072 1 C px
Vector 54 Occ=0.000000D+00 E= 6.030275D-01
MO Center= 6.9D-02, 1.0D-01, -3.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.699248 2 C s 72 -12.812855 3 C s
39 -11.874924 2 C s 10 7.280824 1 C s
45 -4.789312 2 C py 14 -4.183876 1 C s
44 -3.326543 2 C px 15 -3.101730 1 C px
35 2.920600 2 C s 11 2.781682 1 C px
Vector 55 Occ=0.000000D+00 E= 6.453000D-01
MO Center= 3.8D-01, -3.4D-02, 3.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.683803 1 C s 39 -4.011311 2 C s
43 3.674572 2 C s 72 -3.319893 3 C s
90 -2.412110 4 H s 13 1.906556 1 C pz
6 -1.574652 1 C s 14 1.535534 1 C s
35 1.228101 2 C s 40 1.211253 2 C px
Vector 56 Occ=0.000000D+00 E= 6.755482D-01
MO Center= 4.2D-01, -5.8D-02, -1.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.914067 2 C s 14 5.715776 1 C s
39 3.926141 2 C s 10 -3.656262 1 C s
44 2.341941 2 C px 72 2.329845 3 C s
73 -1.572575 3 C px 45 1.418756 2 C py
130 -1.217924 8 H s 6 1.203082 1 C s
Vector 57 Occ=0.000000D+00 E= 6.884928D-01
MO Center= 9.0D-01, -2.6D-01, 7.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.796044 1 C s 43 -12.853543 2 C s
44 10.347856 2 C px 73 -9.377176 3 C px
45 8.463688 2 C py 72 7.719175 3 C s
120 -6.309125 7 H s 130 -5.879001 8 H s
121 -5.800449 7 H s 10 5.276230 1 C s
Vector 58 Occ=0.000000D+00 E= 7.034830D-01
MO Center= -8.9D-01, 1.9D-01, -4.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.004977 1 C s 43 -12.158781 2 C s
10 -8.858914 1 C s 44 6.085957 2 C px
39 5.008690 2 C s 15 4.787461 1 C px
72 -4.603855 3 C s 40 -3.982383 2 C px
11 -3.803830 1 C px 90 -2.957191 4 H s
Vector 59 Occ=0.000000D+00 E= 7.233863D-01
MO Center= 7.5D-01, -2.0D-01, 5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.541154 3 C s 43 -20.876950 2 C s
68 -15.548896 3 C s 39 15.255172 2 C s
45 6.794398 2 C py 41 -6.628858 2 C py
74 6.562868 3 C py 70 -6.473376 3 C py
44 -5.948102 2 C px 40 5.224391 2 C px
Vector 60 Occ=0.000000D+00 E= 7.859864D-01
MO Center= 2.0D-01, -8.4D-02, -4.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.460310 2 C s 41 -3.604458 2 C py
68 -3.394065 3 C s 69 3.403225 3 C px
40 -3.194750 2 C px 72 2.856085 3 C s
73 -2.768712 3 C px 45 2.665870 2 C py
10 -2.457353 1 C s 119 2.417263 7 H s
Vector 61 Occ=0.000000D+00 E= 7.953621D-01
MO Center= -2.8D-01, 3.2D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.516487 1 C s 43 -4.442003 2 C s
41 2.952984 2 C py 10 -2.872781 1 C s
68 2.707959 3 C s 72 -2.590987 3 C s
39 2.473284 2 C s 44 2.050075 2 C px
12 -1.999002 1 C py 45 -1.870049 2 C py
Vector 62 Occ=0.000000D+00 E= 8.693080D-01
MO Center= -1.0D+00, 1.9D-01, -8.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.940020 3 C px 40 1.903121 2 C px
41 1.380234 2 C py 72 -1.230447 3 C s
14 1.157476 1 C s 70 -0.964508 3 C py
120 -0.881794 7 H s 139 0.866074 9 H s
129 -0.837335 8 H s 119 -0.792791 7 H s
Vector 63 Occ=0.000000D+00 E= 9.171081D-01
MO Center= 1.1D+00, -9.8D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.480305 1 C s 69 3.504326 3 C px
43 -2.848271 2 C s 40 -2.701826 2 C px
44 2.477048 2 C px 39 2.296061 2 C s
70 2.051589 3 C py 139 -1.639118 9 H s
41 -1.470706 2 C py 129 1.439404 8 H s
Vector 64 Occ=0.000000D+00 E= 9.419314D-01
MO Center= 1.7D-01, -9.2D-03, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.350502 1 C s 39 -7.296428 2 C s
72 4.707467 3 C s 40 4.172045 2 C px
11 2.627768 1 C px 45 2.378350 2 C py
41 2.291641 2 C py 69 -2.175907 3 C px
68 1.771819 3 C s 120 -1.742438 7 H s
Vector 65 Occ=0.000000D+00 E= 9.466669D-01
MO Center= -3.8D-02, 3.1D-02, 7.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.429287 1 C s 40 3.927075 2 C px
72 3.255264 3 C s 14 -3.237343 1 C s
39 -2.966455 2 C s 68 -2.520073 3 C s
11 2.136328 1 C px 45 1.315335 2 C py
43 1.210125 2 C s 42 1.146647 2 C pz
Vector 66 Occ=0.000000D+00 E= 9.891037D-01
MO Center= 1.5D-02, 4.4D-01, 5.2D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.560502 1 C s 10 1.417199 1 C s
109 1.324115 6 H s 28 1.315044 1 C dyz
39 -1.243300 2 C s 6 -1.114923 1 C s
40 -1.090294 2 C px 43 -1.033108 2 C s
27 -1.015458 1 C dyy 44 0.914626 2 C px
Vector 67 Occ=0.000000D+00 E= 1.012824D+00
MO Center= 8.0D-01, -7.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.854409 1 C s 39 -2.708112 2 C s
72 1.535736 3 C s 71 -1.516662 3 C pz
42 1.324937 2 C pz 137 1.232793 8 H pz
40 1.147656 2 C px 14 -1.041952 1 C s
41 0.969224 2 C py 11 0.853081 1 C px
Vector 68 Occ=0.000000D+00 E= 1.048591D+00
MO Center= -5.9D-02, 7.4D-03, -7.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.619500 2 C s 41 -4.488485 2 C py
43 -4.271069 2 C s 72 3.984504 3 C s
10 -3.881947 1 C s 68 -2.994377 3 C s
35 -2.893492 2 C s 58 -1.844138 2 C dzz
12 1.703988 1 C py 27 1.531456 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.092584D+00
MO Center= -8.1D-01, 1.1D-01, -1.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.761247 2 C s 72 -5.773850 3 C s
14 -4.983689 1 C s 68 -3.645348 3 C s
45 -3.283595 2 C py 12 -2.629964 1 C py
10 -2.562475 1 C s 16 1.991092 1 C py
99 -1.839020 5 H s 27 1.477121 1 C dyy
Vector 70 Occ=0.000000D+00 E= 1.104979D+00
MO Center= -1.1D-01, -1.1D-01, -5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.477788 2 C s 43 -3.958102 2 C s
10 -3.628349 1 C s 68 2.737443 3 C s
35 -2.507341 2 C s 72 2.375203 3 C s
13 1.826921 1 C pz 40 -1.810600 2 C px
58 -1.581686 2 C dzz 14 1.459306 1 C s
Vector 71 Occ=0.000000D+00 E= 1.140531D+00
MO Center= 2.3D-02, -2.7D-01, -3.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.445379 1 C s 70 3.112919 3 C py
41 2.873269 2 C py 40 -2.700155 2 C px
68 2.707348 3 C s 43 -2.428019 2 C s
44 2.091778 2 C px 12 -1.742728 1 C py
13 1.623275 1 C pz 35 -1.597546 2 C s
Vector 72 Occ=0.000000D+00 E= 1.160493D+00
MO Center= -6.5D-01, 1.7D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.718378 2 C s 14 -4.728012 1 C s
72 -3.211456 3 C s 12 2.756385 1 C py
13 2.746188 1 C pz 41 -2.254212 2 C py
68 -1.970906 3 C s 44 -1.938224 2 C px
89 -1.707124 4 H s 99 1.626674 5 H s
Vector 73 Occ=0.000000D+00 E= 1.188447D+00
MO Center= -8.1D-01, 2.0D-01, -8.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.484018 1 C s 43 -4.581381 2 C s
72 4.396311 3 C s 11 4.075606 1 C px
35 -2.746242 2 C s 64 2.368298 3 C s
56 -2.347613 2 C dyy 68 -2.085595 3 C s
53 -1.698187 2 C dxx 85 1.580575 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.199026D+00
MO Center= -2.2D-01, 1.4D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.719086 3 C s 10 5.454374 1 C s
39 -4.215273 2 C s 64 -3.085289 3 C s
40 2.616082 2 C px 82 -2.386172 3 C dxx
12 -2.198301 1 C py 45 1.924730 2 C py
85 -1.728220 3 C dyy 87 -1.730086 3 C dzz
Vector 75 Occ=0.000000D+00 E= 1.217416D+00
MO Center= -2.1D-02, 7.3D-02, 6.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.051945 3 C s 10 -2.893664 1 C s
43 -2.585566 2 C s 69 -2.373960 3 C px
64 -2.068787 3 C s 39 -1.992018 2 C s
26 -1.799630 1 C dxz 41 1.670405 2 C py
6 1.637650 1 C s 85 -1.602798 3 C dyy
Vector 76 Occ=0.000000D+00 E= 1.277171D+00
MO Center= 4.4D-01, 4.6D-02, -1.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.236062 3 C s 64 -2.173369 3 C s
72 -1.918332 3 C s 85 -1.732708 3 C dyy
83 -1.633046 3 C dxy 82 -1.568548 3 C dxx
130 -1.513102 8 H s 10 -1.503453 1 C s
87 -1.501675 3 C dzz 69 -1.392852 3 C px
Vector 77 Occ=0.000000D+00 E= 1.302998D+00
MO Center= -7.6D-02, -5.8D-02, 2.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.407146 3 C s 10 -8.593455 1 C s
72 -8.257289 3 C s 43 6.056235 2 C s
40 -4.745806 2 C px 39 -4.417179 2 C s
70 3.725123 3 C py 11 -3.470698 1 C px
41 3.015291 2 C py 29 2.455928 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.311009D+00
MO Center= -3.8D-01, 5.9D-01, -1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.930581 1 C s 40 6.276548 2 C px
68 -5.842177 3 C s 72 5.323711 3 C s
43 -4.208720 2 C s 70 -2.288756 3 C py
41 -2.272793 2 C py 44 -1.668318 2 C px
27 -1.459185 1 C dyy 11 1.323093 1 C px
Vector 79 Occ=0.000000D+00 E= 1.382843D+00
MO Center= -3.0D-01, 1.5D-01, -1.6D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.188193 2 C s 43 -10.389415 2 C s
72 7.708001 3 C s 68 -3.996432 3 C s
41 -3.262489 2 C py 69 2.380916 3 C px
58 -2.218366 2 C dzz 35 -2.193778 2 C s
45 2.093328 2 C py 70 -2.010460 3 C py
Vector 80 Occ=0.000000D+00 E= 1.389153D+00
MO Center= -2.5D-01, 3.0D-01, -7.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.581989 2 C s 43 -11.656005 2 C s
72 8.472790 3 C s 68 -7.588614 3 C s
35 -3.263742 2 C s 41 -2.856218 2 C py
58 -2.747258 2 C dzz 56 -2.695421 2 C dyy
24 -2.437753 1 C dxx 6 -2.157852 1 C s
Vector 81 Occ=0.000000D+00 E= 1.409224D+00
MO Center= -4.6D-01, 1.2D-01, 7.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.443379 3 C s 43 -6.261646 2 C s
68 -2.976432 3 C s 45 2.555911 2 C py
70 -2.419093 3 C py 99 -2.305509 5 H s
41 -2.258118 2 C py 74 2.224996 3 C py
44 -1.970421 2 C px 83 1.968521 3 C dxy
Vector 82 Occ=0.000000D+00 E= 1.418517D+00
MO Center= 2.9D-01, 1.3D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.839610 3 C s 10 4.485522 1 C s
43 2.169043 2 C s 27 -2.060928 1 C dyy
70 -2.024211 3 C py 129 -1.965572 8 H s
39 -1.817707 2 C s 140 1.745460 9 H s
25 1.661240 1 C dxy 139 1.625093 9 H s
Vector 83 Occ=0.000000D+00 E= 1.445005D+00
MO Center= -6.3D-01, 1.7D-01, -1.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.298371 1 C dyz 109 3.334826 6 H s
72 -2.715268 3 C s 57 -2.291946 2 C dyz
43 2.254096 2 C s 99 -2.259326 5 H s
12 -1.922451 1 C py 41 -1.810014 2 C py
39 -1.597430 2 C s 45 -1.522607 2 C py
Vector 84 Occ=0.000000D+00 E= 1.446937D+00
MO Center= -2.2D-01, -1.1D-01, -2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.785574 1 C s 39 -8.002146 2 C s
72 -5.614176 3 C s 68 5.513808 3 C s
43 5.048861 2 C s 29 -4.640304 1 C dzz
6 -4.138975 1 C s 24 -3.408305 1 C dxx
44 3.145400 2 C px 89 3.119683 4 H s
Vector 85 Occ=0.000000D+00 E= 1.479349D+00
MO Center= 4.6D-01, -3.7D-01, 1.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.792936 3 C s 10 8.852749 1 C s
39 -6.899153 2 C s 72 -6.857614 3 C s
85 -4.719444 3 C dyy 64 -4.236540 3 C s
35 3.707885 2 C s 6 -3.344746 1 C s
82 -3.090132 3 C dxx 87 -2.971119 3 C dzz
Vector 86 Occ=0.000000D+00 E= 1.509557D+00
MO Center= 5.8D-01, -1.0D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.012469 1 C s 68 7.521715 3 C s
44 6.095737 2 C px 43 -5.431497 2 C s
130 -4.011956 8 H s 39 -3.507249 2 C s
73 -3.234243 3 C px 129 -2.928110 8 H s
121 -2.841950 7 H s 45 2.805001 2 C py
Vector 87 Occ=0.000000D+00 E= 1.518151D+00
MO Center= 1.3D-01, 2.6D-01, 6.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.740267 2 C s 26 -3.554946 1 C dxz
89 -2.993613 4 H s 43 -2.527183 2 C s
14 2.382087 1 C s 120 -2.273366 7 H s
55 -2.009925 2 C dxz 73 -1.959459 3 C px
44 1.938581 2 C px 68 -1.840820 3 C s
Vector 88 Occ=0.000000D+00 E= 1.538506D+00
MO Center= 2.7D-01, 3.2D-01, -8.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.848550 2 C s 14 -9.869140 1 C s
39 -9.746122 2 C s 72 -6.267430 3 C s
45 -4.733366 2 C py 44 -4.677883 2 C px
73 4.434370 3 C px 10 -4.301008 1 C s
120 3.685847 7 H s 68 3.568738 3 C s
Vector 89 Occ=0.000000D+00 E= 1.546530D+00
MO Center= -5.3D-01, -2.3D-01, -1.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.116151 1 C s 14 6.984258 1 C s
43 -4.329987 2 C s 100 -2.809739 5 H s
83 -2.445243 3 C dxy 129 2.432800 8 H s
90 -2.245075 4 H s 139 -2.154416 9 H s
24 -1.952200 1 C dxx 11 -1.894104 1 C px
Vector 90 Occ=0.000000D+00 E= 1.590196D+00
MO Center= -7.1D-01, 1.5D-01, -6.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.600603 1 C s 6 6.316962 1 C s
10 -5.057367 1 C s 72 -4.891066 3 C s
27 4.290122 1 C dyy 109 -3.932383 6 H s
29 3.595197 1 C dzz 11 -2.679825 1 C px
24 2.586101 1 C dxx 39 2.347751 2 C s
Vector 91 Occ=0.000000D+00 E= 1.710261D+00
MO Center= -3.1D-01, 4.7D-01, -2.0D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.881783 1 C s 54 5.099389 2 C dxy
10 -4.227829 1 C s 25 4.186942 1 C dxy
6 3.506545 1 C s 43 -3.521148 2 C s
99 -3.341386 5 H s 27 3.061672 1 C dyy
39 2.851446 2 C s 56 -2.829455 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.861478D+00
MO Center= 1.6D-01, -1.8D-02, 4.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.923829 7 H s 56 7.205382 2 C dyy
82 -6.720222 3 C dxx 139 6.523667 9 H s
10 5.858853 1 C s 54 5.746422 2 C dxy
35 4.074403 2 C s 72 3.189240 3 C s
64 -2.983384 3 C s 39 -2.707734 2 C s
Vector 93 Occ=0.000000D+00 E= 1.987272D+00
MO Center= 4.4D-01, -2.6D-02, 5.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.634020 2 C dxx 64 -6.469625 3 C s
129 6.430437 8 H s 43 5.974539 2 C s
85 -5.969117 3 C dyy 6 -5.843302 1 C s
14 -5.870765 1 C s 10 5.531626 1 C s
82 -5.246899 3 C dxx 35 4.684102 2 C s
Vector 94 Occ=0.000000D+00 E= 2.601791D+00
MO Center= -9.3D-01, 4.7D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.831328 2 C s 72 -4.008630 3 C s
109 -3.164496 6 H s 89 1.783965 4 H s
13 -1.498362 1 C pz 45 -1.360129 2 C py
39 -1.275908 2 C s 14 -1.170700 1 C s
17 1.163050 1 C pz 108 1.130215 6 H s
Vector 95 Occ=0.000000D+00 E= 2.670820D+00
MO Center= -1.0D+00, -1.4D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.550844 2 C s 99 3.461386 5 H s
68 -3.381801 3 C s 10 -2.935515 1 C s
139 -2.536231 9 H s 82 2.275141 3 C dxx
35 -2.053551 2 C s 89 -2.039504 4 H s
56 -2.021755 2 C dyy 43 -1.965842 2 C s
Vector 96 Occ=0.000000D+00 E= 2.748477D+00
MO Center= 6.0D-01, -1.4D-01, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.668332 7 H s 129 -3.698121 8 H s
39 2.642772 2 C s 35 -2.402565 2 C s
56 -2.245225 2 C dyy 64 1.955478 3 C s
10 -1.944003 1 C s 41 -1.613960 2 C py
68 -1.487538 3 C s 70 -1.361142 3 C py
Vector 97 Occ=0.000000D+00 E= 2.762086D+00
MO Center= 3.9D-01, 1.2D-02, 2.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.452090 6 H s 43 -1.208751 2 C s
38 1.101862 2 C pz 39 -1.056116 2 C s
72 1.050649 3 C s 89 -0.995889 4 H s
10 0.985921 1 C s 67 0.974710 3 C pz
34 -0.887569 2 C pz 68 0.888800 3 C s
Vector 98 Occ=0.000000D+00 E= 2.813788D+00
MO Center= 6.5D-01, -1.5D-01, 1.5D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.707593 3 C s 139 3.829666 9 H s
43 -3.147602 2 C s 14 -2.942430 1 C s
68 -2.618135 3 C s 129 2.473335 8 H s
45 2.452741 2 C py 39 2.180977 2 C s
89 -2.131715 4 H s 119 2.127948 7 H s
Vector 99 Occ=0.000000D+00 E= 2.895167D+00
MO Center= 6.8D-01, -3.2D-01, 7.4D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.332169 3 C s 38 1.254840 2 C pz
67 -1.246702 3 C pz 43 -1.225452 2 C s
99 0.951370 5 H s 63 0.870286 3 C pz
34 -0.843960 2 C pz 139 0.807070 9 H s
86 -0.665724 3 C dyz 12 0.624767 1 C py
Vector 100 Occ=0.000000D+00 E= 2.953260D+00
MO Center= 4.6D-01, -2.3D-01, 8.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.601860 9 H s 39 3.363952 2 C s
69 2.966298 3 C px 6 2.818259 1 C s
99 -2.653021 5 H s 119 2.494788 7 H s
35 -2.319076 2 C s 89 -2.215999 4 H s
53 -2.166856 2 C dxx 41 -2.099615 2 C py
Vector 101 Occ=0.000000D+00 E= 3.027782D+00
MO Center= -4.6D-01, 7.7D-02, -5.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.080660 1 C s 43 -4.412996 2 C s
129 4.103561 8 H s 109 3.875969 6 H s
64 -3.758715 3 C s 89 3.631969 4 H s
6 -3.578012 1 C s 99 3.002386 5 H s
82 -2.667519 3 C dxx 85 -2.663857 3 C dyy
Vector 102 Occ=0.000000D+00 E= 3.108776D+00
MO Center= -5.4D-02, 7.7D-02, -7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.618464 6 H s 99 -1.480977 5 H s
12 -1.412543 1 C py 54 -0.950414 2 C dxy
139 -0.932759 9 H s 10 -0.913056 1 C s
51 -0.868469 2 C dyz 119 0.860701 7 H s
35 -0.820561 2 C s 78 -0.743228 3 C dxz
Vector 103 Occ=0.000000D+00 E= 3.152505D+00
MO Center= -4.2D-01, 1.3D-01, 2.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.771769 1 C s 89 -2.301893 4 H s
119 -1.699474 7 H s 40 1.535949 2 C px
53 1.533926 2 C dxx 35 1.336838 2 C s
72 1.342537 3 C s 70 -1.208737 3 C py
13 1.185931 1 C pz 85 -1.025124 3 C dyy
Vector 104 Occ=0.000000D+00 E= 3.161943D+00
MO Center= 3.5D-01, -3.0D-01, 7.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.328757 1 C s 89 1.314805 4 H s
26 1.198617 1 C dxz 13 -1.097314 1 C pz
40 1.040807 2 C px 39 -0.935287 2 C s
99 -0.894471 5 H s 14 -0.887383 1 C s
70 -0.887397 3 C py 80 0.887603 3 C dyz
Vector 105 Occ=0.000000D+00 E= 3.170512D+00
MO Center= 5.0D-01, -3.6D-01, 5.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.239015 2 C s 64 1.761010 3 C s
72 -1.722782 3 C s 139 -1.634874 9 H s
82 1.580041 3 C dxx 39 -1.359106 2 C s
68 -1.324809 3 C s 10 1.183717 1 C s
54 1.144399 2 C dxy 89 -1.001653 4 H s
Vector 106 Occ=0.000000D+00 E= 3.198732D+00
MO Center= 5.5D-03, 7.3D-02, 3.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.429373 1 C s 40 2.500016 2 C px
119 -2.409352 7 H s 68 1.857168 3 C s
41 1.606792 2 C py 109 -1.601362 6 H s
69 -1.581690 3 C px 64 -1.432696 3 C s
85 -1.287209 3 C dyy 53 1.156515 2 C dxx
Vector 107 Occ=0.000000D+00 E= 3.231074D+00
MO Center= -3.8D-01, 2.2D-02, -9.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.864025 3 C s 43 -1.831655 2 C s
99 1.670590 5 H s 25 -1.589481 1 C dxy
41 1.523026 2 C py 14 1.506262 1 C s
69 -1.253163 3 C px 39 -1.176044 2 C s
83 -1.147390 3 C dxy 72 1.034123 3 C s
Vector 108 Occ=0.000000D+00 E= 3.262305D+00
MO Center= -7.8D-03, 6.0D-03, 2.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.987547 3 C s 40 1.704573 2 C px
10 1.498765 1 C s 69 -1.378698 3 C px
41 1.279420 2 C py 83 -1.236802 3 C dxy
119 -1.166903 7 H s 43 -1.066825 2 C s
26 -0.960372 1 C dxz 85 -0.894059 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.386358D+00
MO Center= 4.7D-01, 1.2D-01, 4.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.880100 1 C s 40 3.716230 2 C px
39 -3.086969 2 C s 72 2.617475 3 C s
85 -1.857711 3 C dyy 11 1.795015 1 C px
45 1.796857 2 C py 120 -1.702530 7 H s
129 1.604379 8 H s 53 1.555261 2 C dxx
Vector 110 Occ=0.000000D+00 E= 3.407246D+00
MO Center= -1.1D-01, -2.6D-02, -1.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.167249 1 C s 72 4.451150 3 C s
43 -3.394951 2 C s 40 3.114457 2 C px
68 -2.750569 3 C s 11 2.216423 1 C px
6 -1.582280 1 C s 27 -1.504684 1 C dyy
70 -1.396780 3 C py 45 1.318308 2 C py
Vector 111 Occ=0.000000D+00 E= 3.431743D+00
MO Center= -1.6D-02, 1.2D-01, -1.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.966370 3 C s 72 -3.443795 3 C s
44 2.157143 2 C px 43 2.098642 2 C s
109 -2.059339 6 H s 41 2.019013 2 C py
10 -1.985525 1 C s 6 1.680489 1 C s
39 -1.635489 2 C s 29 1.550637 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.486377D+00
MO Center= 7.9D-02, -2.1D-01, 3.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.966778 9 H s 64 -1.954899 3 C s
65 -1.855252 3 C px 145 -1.656570 9 H px
82 -1.647934 3 C dxx 25 1.464850 1 C dxy
10 -1.076003 1 C s 39 1.049340 2 C s
129 1.003664 8 H s 85 -0.984694 3 C dyy
Vector 113 Occ=0.000000D+00 E= 3.522144D+00
MO Center= -3.3D-01, 1.6D-01, -6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.133540 6 H s 99 2.073573 5 H s
13 2.005568 1 C pz 129 -1.925933 8 H s
64 1.610118 3 C s 27 -1.574954 1 C dyy
43 1.464942 2 C s 9 1.452877 1 C pz
6 -1.420449 1 C s 55 1.405785 2 C dxz
Vector 114 Occ=0.000000D+00 E= 3.548706D+00
MO Center= -3.5D-01, 1.0D-01, 1.4D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.506121 5 H s 68 -2.094176 3 C s
129 -1.817056 8 H s 64 1.803821 3 C s
8 1.720473 1 C py 39 1.655101 2 C s
12 1.544799 1 C py 26 -1.439150 1 C dxz
9 1.289235 1 C pz 83 1.183200 3 C dxy
Vector 115 Occ=0.000000D+00 E= 3.598418D+00
MO Center= -1.7D-01, 1.9D-02, 9.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.044983 4 H s 39 2.577873 2 C s
9 -2.397553 1 C pz 43 -2.377958 2 C s
129 -1.961944 8 H s 66 -1.760553 3 C py
13 -1.743340 1 C pz 109 -1.596863 6 H s
28 -1.384836 1 C dyz 119 -1.367950 7 H s
Vector 116 Occ=0.000000D+00 E= 3.618248D+00
MO Center= -5.9D-01, 2.8D-01, -8.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.960149 6 H s 39 2.622226 2 C s
8 -2.209598 1 C py 28 2.161002 1 C dyz
99 -2.097924 5 H s 12 -2.007057 1 C py
14 2.008629 1 C s 53 1.841040 2 C dxx
119 -1.738818 7 H s 11 -1.689520 1 C px
Vector 117 Occ=0.000000D+00 E= 3.663869D+00
MO Center= -9.4D-02, -2.2D-03, -8.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.474730 3 C s 129 -4.483923 8 H s
43 3.969906 2 C s 39 -3.778298 2 C s
85 3.697773 3 C dyy 53 -3.190461 2 C dxx
139 -3.146443 9 H s 82 2.990873 3 C dxx
14 -2.797202 1 C s 119 2.488904 7 H s
Vector 118 Occ=0.000000D+00 E= 3.678639D+00
MO Center= 4.7D-01, -1.1D-01, 5.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.947562 2 C s 99 1.648871 5 H s
43 -1.558476 2 C s 64 -1.370891 3 C s
72 1.356285 3 C s 139 1.154945 9 H s
41 -1.126563 2 C py 82 -1.091016 3 C dxx
86 1.083277 3 C dyz 57 1.055061 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.743905D+00
MO Center= -2.9D-01, 1.7D-01, -1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.293725 2 C dxy 119 -2.233063 7 H s
83 -2.159846 3 C dxy 25 2.017202 1 C dxy
37 2.020003 2 C py 66 1.444523 3 C py
72 -1.319478 3 C s 12 1.239294 1 C py
129 1.144076 8 H s 53 1.043141 2 C dxx
Vector 120 Occ=0.000000D+00 E= 3.780869D+00
MO Center= -4.4D-02, -2.8D-02, -2.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.947936 1 C s 68 2.835746 3 C s
83 -2.760850 3 C dxy 41 2.513542 2 C py
54 2.503866 2 C dxy 44 2.476772 2 C px
139 2.381196 9 H s 129 2.028970 8 H s
72 -2.002491 3 C s 70 1.933390 3 C py
Vector 121 Occ=0.000000D+00 E= 3.817003D+00
MO Center= -3.5D-01, 9.9D-02, 1.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.081696 7 H s 56 -3.428218 2 C dyy
54 -2.426340 2 C dxy 43 -2.351222 2 C s
35 -2.006601 2 C s 129 1.914202 8 H s
39 1.825210 2 C s 82 1.733176 3 C dxx
37 -1.607296 2 C py 6 -1.583413 1 C s
Vector 122 Occ=0.000000D+00 E= 3.834017D+00
MO Center= -2.7D-01, -1.3D-01, -4.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.972557 9 H s 82 -3.427424 3 C dxx
119 -2.568574 7 H s 54 2.119885 2 C dxy
65 -2.118848 3 C px 56 1.854216 2 C dyy
64 -1.522821 3 C s 145 -1.432243 9 H px
40 -0.970540 2 C px 37 0.942027 2 C py
Vector 123 Occ=0.000000D+00 E= 3.936483D+00
MO Center= 9.8D-01, -2.3D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.109448 2 C s 72 -0.892657 3 C s
124 -0.680263 7 H pz 144 -0.650716 9 H pz
134 -0.645490 8 H pz 14 -0.637042 1 C s
55 -0.600595 2 C dxz 127 0.567148 7 H pz
137 0.557095 8 H pz 86 0.516096 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.960134D+00
MO Center= -6.9D-01, 2.1D-01, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.519767 3 C s 72 1.146931 3 C s
39 -0.949526 2 C s 26 -0.920307 1 C dxz
6 0.855876 1 C s 56 0.805778 2 C dyy
89 -0.806285 4 H s 10 -0.761476 1 C s
43 -0.748883 2 C s 29 0.742220 1 C dzz
Vector 125 Occ=0.000000D+00 E= 3.980993D+00
MO Center= 4.2D-01, -4.9D-01, 6.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.856838 2 C s 14 -1.534094 1 C s
10 -0.990606 1 C s 53 -0.788876 2 C dxx
143 -0.758068 9 H py 129 -0.612911 8 H s
100 0.597440 5 H s 56 0.581188 2 C dyy
12 0.532009 1 C py 132 -0.533169 8 H px
Vector 126 Occ=0.000000D+00 E= 3.996996D+00
MO Center= 1.2D+00, -4.3D-01, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.975608 3 C dxz 144 0.883424 9 H pz
78 -0.865441 3 C dxz 147 -0.780237 9 H pz
14 -0.549442 1 C s 57 -0.539197 2 C dyz
68 -0.528740 3 C s 43 0.417131 2 C s
119 0.405817 7 H s 86 0.399417 3 C dyz
Vector 127 Occ=0.000000D+00 E= 4.008747D+00
MO Center= 1.8D-01, -8.9D-02, -8.4D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.588759 3 C s 43 -0.898476 2 C s
68 -0.824475 3 C s 45 0.794060 2 C py
124 0.716673 7 H pz 134 -0.692455 8 H pz
39 0.605778 2 C s 10 0.597816 1 C s
127 -0.597676 7 H pz 40 0.593207 2 C px
Vector 128 Occ=0.000000D+00 E= 4.036862D+00
MO Center= -3.7D-01, 2.6D-01, -2.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.679224 2 C s 72 -3.191845 3 C s
54 2.089428 2 C dxy 10 -1.853925 1 C s
14 -1.795252 1 C s 45 -1.685641 2 C py
82 -1.464888 3 C dxx 40 -1.367669 2 C px
139 1.265818 9 H s 56 1.134375 2 C dyy
Vector 129 Occ=0.000000D+00 E= 4.048816D+00
MO Center= -6.3D-01, 2.9D-01, -1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.365495 1 C s 72 -3.690134 3 C s
39 -3.002579 2 C s 68 1.762696 3 C s
45 -1.437703 2 C py 36 -1.339902 2 C px
11 -1.293905 1 C px 27 1.264731 1 C dyy
119 1.256223 7 H s 129 -1.262489 8 H s
Vector 130 Occ=0.000000D+00 E= 4.114885D+00
MO Center= -1.3D+00, 3.7D-01, -5.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.087314 2 C s 14 -0.968298 1 C s
13 0.942119 1 C pz 72 -0.821733 3 C s
104 0.684448 5 H pz 107 -0.655317 5 H pz
64 -0.636141 3 C s 119 -0.609871 7 H s
56 0.606558 2 C dyy 113 0.609159 6 H py
Vector 131 Occ=0.000000D+00 E= 4.136395D+00
MO Center= -1.2D+00, 2.6D-01, 1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.141805 1 C py 43 1.087684 2 C s
64 -0.874418 3 C s 93 0.874099 4 H py
96 -0.871262 4 H py 72 -0.850092 3 C s
14 -0.819408 1 C s 28 0.748307 1 C dyz
85 -0.698183 3 C dyy 25 -0.649962 1 C dxy
Vector 132 Occ=0.000000D+00 E= 4.153362D+00
MO Center= 1.3D-01, 2.0D-02, 1.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.745778 2 C s 10 -3.153530 1 C s
119 3.146409 7 H s 56 -2.768657 2 C dyy
14 2.144899 1 C s 35 -2.154951 2 C s
43 -2.085811 2 C s 54 -1.917707 2 C dxy
40 -1.795215 2 C px 82 1.674477 3 C dxx
Vector 133 Occ=0.000000D+00 E= 4.193627D+00
MO Center= -1.6D-01, -3.1D-01, 1.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.830679 3 C s 39 -2.548541 2 C s
72 -2.089928 3 C s 10 -1.913056 1 C s
43 1.697674 2 C s 70 1.523362 3 C py
40 -1.296338 2 C px 41 1.287354 2 C py
56 1.253148 2 C dyy 64 -1.248678 3 C s
Vector 134 Occ=0.000000D+00 E= 4.243380D+00
MO Center= 3.2D-02, 5.5D-01, -1.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.981821 3 C s 39 -4.256219 2 C s
41 2.362582 2 C py 72 -2.276804 3 C s
53 2.202228 2 C dxx 85 -2.019146 3 C dyy
43 1.880053 2 C s 64 -1.840947 3 C s
70 1.595238 3 C py 35 1.559843 2 C s
Vector 135 Occ=0.000000D+00 E= 4.439534D+00
MO Center= 1.7D-02, 2.7D-02, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.238630 2 C s 14 2.978888 1 C s
139 2.779425 9 H s 43 -2.363278 2 C s
68 -2.319860 3 C s 82 -2.107413 3 C dxx
119 -2.107546 7 H s 129 1.769474 8 H s
54 1.388770 2 C dxy 64 -1.272412 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642287D+00
MO Center= 7.2D-01, -3.5D-01, 9.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.259332 1 C s 43 -3.797550 2 C s
129 -2.419418 8 H s 68 2.046484 3 C s
53 -1.982615 2 C dxx 85 1.980976 3 C dyy
44 1.884834 2 C px 35 -1.851139 2 C s
139 -1.763044 9 H s 6 1.665481 1 C s
Vector 137 Occ=0.000000D+00 E= 4.909016D+00
MO Center= 5.4D-02, 3.5D-01, 9.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.135155 2 C dxx 6 2.098796 1 C s
10 -1.853632 1 C s 139 -1.815654 9 H s
7 1.671081 1 C px 24 1.676681 1 C dxx
36 1.500963 2 C px 64 1.359215 3 C s
82 1.347897 3 C dxx 29 1.284177 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.060192D+00
MO Center= 4.4D-03, -5.7D-01, 4.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.800259 2 C px 14 1.627043 1 C s
73 -1.103625 3 C px 66 1.028918 3 C py
74 -1.027916 3 C py 130 -1.027556 8 H s
140 0.889375 9 H s 99 -0.745155 5 H s
77 -0.731846 3 C dxy 131 -0.731134 8 H s
Vector 139 Occ=0.000000D+00 E= 5.070058D+00
MO Center= -1.2D+00, 5.4D-01, -4.4D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.224764 2 C s 72 -2.019321 3 C s
9 -1.347452 1 C pz 22 -0.972211 1 C dyz
109 -0.958976 6 H s 20 0.950176 1 C dxz
89 0.887109 4 H s 45 -0.827915 2 C py
94 -0.772861 4 H pz 39 -0.744046 2 C s
Vector 140 Occ=0.000000D+00 E= 5.174116D+00
MO Center= -4.5D-01, -1.4D-01, -1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.283959 2 C dxy 119 -2.672003 7 H s
43 -2.619011 2 C s 66 2.038165 3 C py
37 2.018045 2 C py 72 1.946528 3 C s
139 1.806695 9 H s 82 -1.380839 3 C dxx
8 1.353315 1 C py 129 1.273576 8 H s
Vector 141 Occ=0.000000D+00 E= 5.197430D+00
MO Center= 6.5D-01, 5.3D-03, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.010725 2 C dyy 35 1.741568 2 C s
37 -1.662157 2 C py 65 1.604492 3 C px
83 1.541349 3 C dxy 64 -1.366060 3 C s
66 -1.351125 3 C py 48 -1.209606 2 C dxy
82 -1.167746 3 C dxx 39 -1.008695 2 C s
Vector 142 Occ=0.000000D+00 E= 8.652745D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.361453 3 C s 43 -4.842754 2 C s
39 4.685929 2 C s 35 4.459871 2 C s
68 3.472693 3 C s 14 2.765292 1 C s
76 -2.289901 3 C dxx 79 -2.261485 3 C dyy
81 -2.266989 3 C dzz 47 -2.225107 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811042D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.051203 1 C s 6 6.651935 1 C s
21 -3.161914 1 C dyy 23 -3.172480 1 C dzz
18 -3.128714 1 C dxx 27 -2.500041 1 C dyy
29 -2.408054 1 C dzz 24 -2.390541 1 C dxx
43 -2.219275 2 C s 2 -1.794611 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949381D+00
MO Center= 6.2D-01, -1.6D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.767626 2 C s 68 -5.910451 3 C s
35 4.398194 2 C s 64 -4.275482 3 C s
43 -3.563473 2 C s 72 3.564536 3 C s
50 -2.312754 2 C dyy 52 -2.301810 2 C dzz
10 -2.261888 1 C s 47 -2.267752 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463979D+01
MO Center= 6.8D-01, -2.5D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.634255 2 C s 64 -5.038982 3 C s
39 -4.977645 2 C s 68 -4.727006 3 C s
35 -3.459510 2 C s 60 3.312178 3 C s
14 -3.282864 1 C s 31 2.840831 2 C s
53 2.007705 2 C dxx 81 1.994610 3 C dzz
Vector 146 Occ=0.000000D+00 E= 3.531319D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.581250 1 C s 6 5.736672 1 C s
2 -4.411200 1 C s 39 -3.229100 2 C s
27 -2.778002 1 C dyy 23 -2.707552 1 C dzz
21 -2.688904 1 C dyy 18 -2.648871 1 C dxx
24 -2.618562 1 C dxx 29 -2.592565 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561471D+01
MO Center= 6.2D-01, -1.3D-01, 6.9D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.959064 2 C s 68 -6.785171 3 C s
43 -5.247248 2 C s 72 4.716317 3 C s
35 4.180222 2 C s 64 -3.708797 3 C s
31 -3.372071 2 C s 60 3.037536 3 C s
53 -2.476504 2 C dxx 58 -2.281750 2 C dzz
center of mass
--------------
x = 0.05172033 y = -0.00180740 z = 0.00434724
moments of inertia (a.u.)
------------------
69.381998075240 59.471274901120 -19.255811024533
59.471274901120 165.225787662027 9.867748433944
-19.255811024533 9.867748433944 218.206935596793
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.139236 -0.069618 -0.069618 -0.000000
1 0 1 0 0.082146 0.041073 0.041073 -0.000000
1 0 0 1 -0.004232 -0.002116 -0.002116 0.000000
2 2 0 0 -14.589739 -58.027114 -58.027114 101.464490
2 1 1 0 0.038583 17.730784 17.730784 -35.422986
2 1 0 1 0.179848 -5.931827 -5.931827 12.043502
2 0 2 0 -14.270395 -28.802929 -28.802929 43.335463
2 0 1 1 -0.173478 3.017816 3.017816 -6.209110
2 0 0 2 -16.357899 -11.769631 -11.769631 7.181364
Task times cpu: 17.4s wall: 17.5s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17379083 0.38315433 -0.14448283
2 C 6.0000 0.31661417 0.35319333 0.00471917
3 C 6.0000 1.05046017 -0.74294967 0.15632017
4 H 1.0000 -1.66517383 0.52450033 0.82083317
5 H 1.0000 -1.54287883 -0.56349767 -0.54756283
6 H 1.0000 -1.49305883 1.18319133 -0.81193583
7 H 1.0000 0.81609117 1.31737133 -0.00609783
8 H 1.0000 0.60067717 -1.72833367 0.17562117
9 H 1.0000 2.12464217 -0.69361967 0.26980317
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8695731861
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81265
13 Bend 2 1 6 111.53986
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62065
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 93.41779
24 Torsion 3 2 1 5 -25.00218
25 Torsion 3 2 1 6 -145.51677
26 Torsion 4 1 2 7 -86.02418
27 Torsion 5 1 2 7 155.55585
28 Torsion 6 1 2 7 35.04126
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17379083 0.38315433 -0.14448283
C 0.31661417 0.35319333 0.00471917
C 1.05046017 -0.74294967 0.15632017
H -1.66517383 0.52450033 0.82083317
H -1.54287883 -0.56349767 -0.54756283
H -1.49305883 1.18319133 -0.81193583
H 0.81609117 1.31737133 -0.00609783
H 0.60067717 -1.72833367 0.17562117
H 2.12464217 -0.69361967 0.26980317
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 513.6
Time prior to 1st pass: 513.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9502581509 -1.89D+02 3.92D-04 8.13D-03 517.9
d= 0,ls=0.0,diis 2 -117.9517710168 -1.51D-03 5.56D-05 5.46D-05 522.1
d= 0,ls=0.0,diis 3 -117.9517865325 -1.55D-05 1.19D-05 3.05D-06 526.5
d= 0,ls=0.0,diis 4 -117.9517864520 8.05D-08 6.72D-06 3.85D-06 530.8
Total DFT energy = -117.951786451978
One electron energy = -297.154870149232
Coulomb energy = 126.842546272069
Exchange-Corr. energy = -18.509035760881
Nuclear repulsion energy = 70.869573186066
Numeric. integr. density = 24.000004134537
Total iterative time = 17.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017892D+01
MO Center= 3.2D-01, 3.5D-01, 4.8D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452881 2 C s
39 0.068534 2 C s 43 -0.051763 2 C s
35 0.030037 2 C s 72 0.029169 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016913D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452973 1 C s
10 0.058199 1 C s 6 0.035546 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016296D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564847 3 C s 60 0.452956 3 C s
68 0.058227 3 C s 64 0.036705 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910178D-01
MO Center= 8.1D-02, 6.0D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343853 2 C s 64 0.256673 3 C s
6 0.253155 1 C s 39 0.138198 2 C s
31 -0.128629 2 C s 68 0.098212 3 C s
60 -0.096746 3 C s 2 -0.093409 1 C s
30 -0.086625 2 C s 10 0.080951 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895875D-01
MO Center= -2.6D-01, 7.8D-03, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341867 1 C s 64 -0.307220 3 C s
10 0.149578 1 C s 2 -0.126203 1 C s
68 -0.117378 3 C s 36 -0.111960 2 C px
60 0.110467 3 C s 109 0.085812 6 H s
1 -0.084201 1 C s 32 -0.080197 2 C px
Vector 6 Occ=2.000000D+00 E=-5.577479D-01
MO Center= 3.8D-01, -7.6D-02, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301242 2 C s 64 -0.232857 3 C s
119 0.139771 7 H s 39 0.133560 2 C s
6 -0.128968 1 C s 129 -0.116458 8 H s
66 0.115049 3 C py 118 0.114485 7 H s
68 -0.110249 3 C s 31 -0.101795 2 C s
Vector 7 Occ=2.000000D+00 E=-4.711457D-01
MO Center= 4.7D-01, -4.1D-02, 1.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205023 3 C px 139 0.172783 9 H s
37 0.160050 2 C py 61 0.151359 3 C px
138 0.125283 9 H s 8 0.123992 1 C py
119 0.122012 7 H s 33 0.118287 2 C py
109 0.107324 6 H s 69 0.097867 3 C px
Vector 8 Occ=2.000000D+00 E=-4.274249D-01
MO Center= -1.8D-02, -3.1D-01, 2.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.221833 3 C py 129 -0.179738 8 H s
36 0.168387 2 C px 62 0.162975 3 C py
7 -0.159697 1 C px 128 -0.123448 8 H s
32 0.118340 2 C px 37 -0.117956 2 C py
70 0.113726 3 C py 3 -0.109800 1 C px
Vector 9 Occ=2.000000D+00 E=-4.179018D-01
MO Center= -1.1D+00, 3.7D-01, 1.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.273220 1 C pz 89 0.210512 4 H s
5 0.194931 1 C pz 13 0.165379 1 C pz
88 0.148199 4 H s 109 -0.128971 6 H s
99 -0.115917 5 H s 38 0.098930 2 C pz
90 0.090968 4 H s 108 -0.090652 6 H s
Vector 10 Occ=2.000000D+00 E=-3.762740D-01
MO Center= -5.2D-01, 1.9D-01, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.225101 1 C py 109 0.180136 6 H s
4 0.161676 1 C py 99 -0.161891 5 H s
65 -0.156545 3 C px 12 0.149879 1 C py
108 0.129884 6 H s 37 -0.125109 2 C py
139 -0.121119 9 H s 61 -0.114356 3 C px
Vector 11 Occ=2.000000D+00 E=-3.490984D-01
MO Center= 3.2D-01, -3.0D-02, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.180269 7 H s 7 0.175195 1 C px
36 -0.167549 2 C px 129 -0.144015 8 H s
139 0.134566 9 H s 118 -0.132396 7 H s
37 -0.131387 2 C py 3 0.121063 1 C px
65 0.116958 3 C px 32 -0.115137 2 C px
Vector 12 Occ=2.000000D+00 E=-2.625664D-01
MO Center= 5.3D-01, -1.9D-01, 9.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274808 3 C pz 38 0.253012 2 C pz
71 0.235911 3 C pz 42 0.212187 2 C pz
63 0.183150 3 C pz 34 0.167526 2 C pz
89 -0.106541 4 H s 90 -0.094936 4 H s
9 -0.080573 1 C pz 88 -0.069071 4 H s
Vector 13 Occ=0.000000D+00 E=-4.557546D-03
MO Center= -5.9D-01, 4.6D-01, 6.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.850645 1 C s 43 -3.564093 2 C s
72 2.390181 3 C s 44 1.736454 2 C px
121 -1.512169 7 H s 45 1.152952 2 C py
91 -1.090969 4 H s 131 -1.068672 8 H s
111 -1.000559 6 H s 101 -0.866151 5 H s
Vector 14 Occ=0.000000D+00 E=-2.679462D-03
MO Center= 4.6D-01, -3.4D-01, -1.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.428612 3 C s 43 1.353716 2 C s
14 -1.061051 1 C s 101 0.771621 5 H s
46 0.754472 2 C pz 75 -0.684769 3 C pz
45 -0.608232 2 C py 91 -0.566804 4 H s
121 0.448169 7 H s 42 0.399660 2 C pz
Vector 15 Occ=0.000000D+00 E= 1.535500D-02
MO Center= 5.1D-01, 3.9D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.104000 1 C s 121 2.424303 7 H s
72 -2.078317 3 C s 141 1.711782 9 H s
43 -1.503217 2 C s 101 -1.474767 5 H s
45 -1.134294 2 C py 91 -0.871723 4 H s
131 -0.614380 8 H s 111 -0.552821 6 H s
Vector 16 Occ=0.000000D+00 E= 1.744272D-02
MO Center= 5.0D-01, -8.6D-01, -3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.548872 3 C s 43 -2.917807 2 C s
131 -2.438996 8 H s 111 1.479967 6 H s
141 -1.340472 9 H s 121 1.132703 7 H s
15 0.491989 1 C px 74 -0.427252 3 C py
91 0.373179 4 H s 44 0.318936 2 C px
Vector 17 Occ=0.000000D+00 E= 3.569056D-02
MO Center= -1.5D+00, 9.6D-01, 6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.909856 2 C s 72 -5.375928 3 C s
91 -4.053397 4 H s 111 2.850459 6 H s
45 -1.813482 2 C py 17 1.759244 1 C pz
73 1.559907 3 C px 101 1.417034 5 H s
14 -1.217010 1 C s 141 -0.751947 9 H s
Vector 18 Occ=0.000000D+00 E= 4.536573D-02
MO Center= 8.2D-01, -1.9D-01, 5.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.865363 9 H s 121 -5.027882 7 H s
131 -4.752920 8 H s 43 4.289867 2 C s
73 -3.606824 3 C px 44 3.213331 2 C px
74 -2.806126 3 C py 45 2.257506 2 C py
72 -1.741236 3 C s 111 1.531734 6 H s
Vector 19 Occ=0.000000D+00 E= 5.540321D-02
MO Center= -8.6D-01, -7.9D-01, -6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.783677 5 H s 131 -3.665250 8 H s
111 -3.150831 6 H s 141 1.825687 9 H s
16 1.634233 1 C py 73 -1.479951 3 C px
44 1.398566 2 C px 43 -0.986335 2 C s
74 -0.937724 3 C py 121 0.846757 7 H s
Vector 20 Occ=0.000000D+00 E= 7.970586D-02
MO Center= -5.4D-01, 4.4D-02, -8.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.623939 1 C s 43 -6.576142 2 C s
72 3.641480 3 C s 15 3.480933 1 C px
121 -3.133341 7 H s 44 2.949293 2 C px
91 2.655285 4 H s 131 -1.998024 8 H s
45 1.592953 2 C py 17 -1.384622 1 C pz
Vector 21 Occ=0.000000D+00 E= 8.853735D-02
MO Center= 4.9D-01, -2.2D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.890960 2 C s 72 -9.003052 3 C s
14 -7.989177 1 C s 45 -4.228959 2 C py
121 3.706860 7 H s 73 3.253233 3 C px
15 -2.680131 1 C px 44 -2.637087 2 C px
141 -1.977142 9 H s 111 -1.811063 6 H s
Vector 22 Occ=0.000000D+00 E= 8.918873D-02
MO Center= -3.3D-01, -3.6D-01, 3.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.563962 2 C s 72 -15.020640 3 C s
14 -7.803418 1 C s 45 -6.916635 2 C py
121 3.986159 7 H s 73 3.713868 3 C px
16 3.606966 1 C py 101 3.140697 5 H s
74 -3.041347 3 C py 111 -2.927064 6 H s
Vector 23 Occ=0.000000D+00 E= 1.018904D-01
MO Center= -4.5D-01, 1.1D+00, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.638065 2 C s 14 -13.945051 1 C s
72 -8.239090 3 C s 73 4.401436 3 C px
44 -4.187107 2 C px 45 -4.100560 2 C py
15 -4.024077 1 C px 141 -3.930474 9 H s
121 3.674225 7 H s 131 3.421164 8 H s
Vector 24 Occ=0.000000D+00 E= 1.142598D-01
MO Center= 3.3D-01, 7.0D-02, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.793149 2 C s 14 10.106508 1 C s
44 6.118749 2 C px 73 -3.300370 3 C px
16 2.408132 1 C py 72 -2.322922 3 C s
15 2.122652 1 C px 141 1.914214 9 H s
46 1.759048 2 C pz 68 -1.481522 3 C s
Vector 25 Occ=0.000000D+00 E= 1.227255D-01
MO Center= -8.6D-01, 4.7D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.270306 1 C s 72 3.462114 3 C s
101 -3.243503 5 H s 44 3.162925 2 C px
111 -3.084617 6 H s 141 -2.355716 9 H s
43 -2.342638 2 C s 91 -2.333504 4 H s
45 1.702576 2 C py 121 -1.508359 7 H s
Vector 26 Occ=0.000000D+00 E= 1.376629D-01
MO Center= 3.8D-01, 4.5D-01, -4.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.187172 1 C s 121 5.942885 7 H s
43 -3.545453 2 C s 45 -3.494240 2 C py
101 -2.987243 5 H s 72 -2.650880 3 C s
131 -2.436763 8 H s 141 2.002912 9 H s
39 1.599925 2 C s 74 -1.507228 3 C py
Vector 27 Occ=0.000000D+00 E= 1.381543D-01
MO Center= 2.5D-01, -2.3D-01, 8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.283399 1 C s 72 -15.650654 3 C s
44 12.690822 2 C px 15 7.303687 1 C px
74 -7.250472 3 C py 43 -4.566765 2 C s
131 -3.886724 8 H s 46 3.159007 2 C pz
91 2.995980 4 H s 16 -2.856348 1 C py
Vector 28 Occ=0.000000D+00 E= 1.425878D-01
MO Center= 3.7D-01, -4.7D-01, -3.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.045782 3 C s 14 -7.383557 1 C s
111 4.343826 6 H s 141 -3.712643 9 H s
131 -2.948761 8 H s 91 -2.779511 4 H s
17 2.651032 1 C pz 44 -2.663933 2 C px
68 -2.173573 3 C s 101 2.170058 5 H s
Vector 29 Occ=0.000000D+00 E= 1.465852D-01
MO Center= 3.7D-01, -1.0D+00, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.133605 1 C s 44 10.815486 2 C px
131 -7.471836 8 H s 74 -6.707853 3 C py
72 -6.634616 3 C s 15 4.683002 1 C px
101 4.638861 5 H s 16 3.527630 1 C py
45 -3.509245 2 C py 111 -2.605101 6 H s
Vector 30 Occ=0.000000D+00 E= 1.595549D-01
MO Center= 5.8D-01, 1.4D-02, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.292588 3 C s 45 11.991440 2 C py
14 -11.873205 1 C s 73 -10.750392 3 C px
141 9.165666 9 H s 121 -8.592396 7 H s
131 -6.519864 8 H s 15 -3.759861 1 C px
91 3.022436 4 H s 16 -2.525316 1 C py
Vector 31 Occ=0.000000D+00 E= 1.654210D-01
MO Center= 8.4D-02, 9.5D-02, 3.7D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.762976 3 C s 43 -38.897045 2 C s
44 -13.715612 2 C px 74 12.171215 3 C py
45 11.679200 2 C py 14 -8.707949 1 C s
101 -6.188914 5 H s 91 5.313035 4 H s
131 4.528766 8 H s 17 -4.470017 1 C pz
Vector 32 Occ=0.000000D+00 E= 1.826857D-01
MO Center= -9.1D-01, 2.5D-01, -7.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.645949 5 H s 45 -4.186890 2 C py
131 -4.138991 8 H s 121 3.729762 7 H s
72 -3.692898 3 C s 111 -3.550419 6 H s
16 2.805567 1 C py 74 -2.699798 3 C py
110 2.355193 6 H s 141 2.091343 9 H s
Vector 33 Occ=0.000000D+00 E= 2.072181D-01
MO Center= -1.4D-01, -2.0D-01, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.110179 1 C s 72 -21.345835 3 C s
44 13.990367 2 C px 15 7.347415 1 C px
74 -6.975384 3 C py 45 -6.766292 2 C py
68 3.478274 3 C s 73 3.489170 3 C px
90 -2.486840 4 H s 141 -2.165898 9 H s
Vector 34 Occ=0.000000D+00 E= 2.103553D-01
MO Center= -3.4D-02, 3.6D-01, -5.4D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.346484 2 C s 14 -7.616419 1 C s
73 4.441029 3 C px 44 -4.054809 2 C px
120 -3.106138 7 H s 131 2.956715 8 H s
130 2.913205 8 H s 141 -2.845167 9 H s
72 -2.410419 3 C s 74 2.060504 3 C py
Vector 35 Occ=0.000000D+00 E= 2.182086D-01
MO Center= 3.8D-01, -7.4D-02, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.624310 2 C s 72 -49.693491 3 C s
14 -29.549991 1 C s 45 -16.675331 2 C py
15 -7.545357 1 C px 73 7.197094 3 C px
74 -7.137241 3 C py 121 6.121905 7 H s
44 -4.574183 2 C px 39 -3.965669 2 C s
Vector 36 Occ=0.000000D+00 E= 2.584871D-01
MO Center= -3.5D-01, 2.6D-01, 6.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.924785 1 C s 44 15.419198 2 C px
72 -10.608058 3 C s 43 -9.416560 2 C s
15 7.220651 1 C px 74 -6.533652 3 C py
121 -6.121041 7 H s 73 -5.412956 3 C px
131 -5.327339 8 H s 141 5.012502 9 H s
Vector 37 Occ=0.000000D+00 E= 2.850534D-01
MO Center= -1.1D+00, 2.5D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.451055 1 C s 72 -10.344717 3 C s
10 8.239322 1 C s 73 7.187018 3 C px
45 -6.992251 2 C py 39 -5.905040 2 C s
43 -5.364996 2 C s 90 -5.262983 4 H s
121 5.083473 7 H s 141 -4.734369 9 H s
Vector 38 Occ=0.000000D+00 E= 3.474182D-01
MO Center= 3.1D-01, -1.6D-01, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.208431 1 C s 43 -15.927415 2 C s
44 13.554865 2 C px 73 -12.323875 3 C px
45 10.355529 2 C py 72 9.281895 3 C s
121 -7.618254 7 H s 131 -7.440858 8 H s
141 7.104368 9 H s 74 -6.392084 3 C py
Vector 39 Occ=0.000000D+00 E= 3.680922D-01
MO Center= 3.7D-01, -4.4D-01, -1.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.930087 3 C s 68 -9.086549 3 C s
39 7.865972 2 C s 14 -7.174849 1 C s
44 -6.205459 2 C px 43 -5.608417 2 C s
74 4.979170 3 C py 41 -4.219118 2 C py
70 -3.944692 3 C py 45 3.321164 2 C py
Vector 40 Occ=0.000000D+00 E= 4.071714D-01
MO Center= 1.3D-01, 5.2D-02, 2.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.067347 2 C s 72 -7.251657 3 C s
68 -6.148717 3 C s 14 -5.289063 1 C s
45 -4.975019 2 C py 121 2.761855 7 H s
44 -2.332766 2 C px 64 2.292200 3 C s
15 -2.035515 1 C px 10 1.922535 1 C s
Vector 41 Occ=0.000000D+00 E= 4.300643D-01
MO Center= -3.4D-01, 1.3D-01, -2.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.492225 2 C s 14 -8.385488 1 C s
39 -5.564686 2 C s 73 -4.116890 3 C px
10 -3.706072 1 C s 141 3.560813 9 H s
35 2.508295 2 C s 121 -2.475332 7 H s
130 -2.459451 8 H s 90 2.262136 4 H s
Vector 42 Occ=0.000000D+00 E= 4.412133D-01
MO Center= -4.7D-02, 2.0D-01, 3.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.546536 3 C s 43 12.428882 2 C s
14 -8.021962 1 C s 10 -5.826322 1 C s
45 -4.961228 2 C py 74 -3.539795 3 C py
110 2.952336 6 H s 121 2.887957 7 H s
120 2.722584 7 H s 39 2.272173 2 C s
Vector 43 Occ=0.000000D+00 E= 4.614232D-01
MO Center= -6.9D-01, 2.3D-01, -5.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.734741 2 C s 72 -10.926372 3 C s
45 -5.655336 2 C py 68 -4.246615 3 C s
74 -3.971534 3 C py 44 3.751351 2 C px
101 3.622032 5 H s 16 3.438002 1 C py
131 -2.820141 8 H s 17 2.604326 1 C pz
Vector 44 Occ=0.000000D+00 E= 4.737953D-01
MO Center= -3.7D-01, 2.0D-01, 3.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.343263 2 C s 39 -4.200467 2 C s
16 -2.823946 1 C py 45 2.247579 2 C py
121 -2.072682 7 H s 111 2.032151 6 H s
120 -1.895975 7 H s 73 1.794671 3 C px
141 -1.632145 9 H s 140 -1.553247 9 H s
Vector 45 Occ=0.000000D+00 E= 5.069250D-01
MO Center= 2.5D-01, -3.3D-01, -1.1D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.046072 2 C s 72 -20.995474 3 C s
10 -10.167762 1 C s 45 -6.269651 2 C py
14 -5.358438 1 C s 39 3.527318 2 C s
6 3.039820 1 C s 73 2.892948 3 C px
130 2.141244 8 H s 140 2.079662 9 H s
Vector 46 Occ=0.000000D+00 E= 5.207303D-01
MO Center= -2.4D-01, -6.4D-02, 1.8D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.171120 1 C s 72 -5.168045 3 C s
39 -3.998262 2 C s 14 3.900507 1 C s
45 -3.394190 2 C py 6 -2.824545 1 C s
90 -2.482295 4 H s 120 2.316204 7 H s
68 2.109131 3 C s 130 -1.915145 8 H s
Vector 47 Occ=0.000000D+00 E= 5.263948D-01
MO Center= 5.5D-01, 1.6D-01, -1.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.323682 2 C s 68 2.270778 3 C s
14 -2.163309 1 C s 10 -1.847738 1 C s
120 -1.711745 7 H s 110 1.538161 6 H s
72 -1.518754 3 C s 45 1.464457 2 C py
13 1.234272 1 C pz 64 -1.101077 3 C s
Vector 48 Occ=0.000000D+00 E= 5.388604D-01
MO Center= 4.2D-01, -6.3D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.025063 3 C s 68 -11.113920 3 C s
39 8.143715 2 C s 43 -7.982388 2 C s
10 -6.038828 1 C s 64 3.748129 3 C s
44 -3.370275 2 C px 14 -3.139745 1 C s
35 -2.921455 2 C s 121 2.499724 7 H s
Vector 49 Occ=0.000000D+00 E= 5.498661D-01
MO Center= -2.8D-01, 1.9D-01, 1.4D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.421401 1 C s 43 9.178196 2 C s
72 -7.360956 3 C s 68 -5.136605 3 C s
140 3.158849 9 H s 6 -3.076003 1 C s
90 -2.435431 4 H s 74 -2.281036 3 C py
39 -2.252000 2 C s 14 -2.184889 1 C s
Vector 50 Occ=0.000000D+00 E= 5.598808D-01
MO Center= 1.5D-01, 4.6D-01, 3.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.303380 2 C s 14 -8.125684 1 C s
39 -6.972754 2 C s 10 -3.913831 1 C s
44 -3.547337 2 C px 72 -2.778057 3 C s
120 2.717523 7 H s 15 -2.427232 1 C px
73 2.246472 3 C px 90 2.130688 4 H s
Vector 51 Occ=0.000000D+00 E= 5.667443D-01
MO Center= -3.4D-01, 1.9D-01, -4.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.927943 1 C s 68 6.644077 3 C s
72 -6.287645 3 C s 44 5.408579 2 C px
110 -2.999573 6 H s 111 2.832492 6 H s
15 2.188698 1 C px 74 -2.155104 3 C py
13 -2.114953 1 C pz 121 -2.079304 7 H s
Vector 52 Occ=0.000000D+00 E= 5.803456D-01
MO Center= -7.9D-01, -4.6D-01, -2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.535194 2 C s 72 -10.947519 3 C s
10 -8.194529 1 C s 68 4.174182 3 C s
100 4.063572 5 H s 14 -3.605123 1 C s
45 -3.404987 2 C py 39 -2.979531 2 C s
101 -2.644184 5 H s 131 2.577736 8 H s
Vector 53 Occ=0.000000D+00 E= 5.984904D-01
MO Center= -1.6D-01, 7.8D-02, 3.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.500921 2 C s 39 -11.150291 2 C s
72 -10.340888 3 C s 14 -7.187428 1 C s
10 5.701859 1 C s 44 -3.860440 2 C px
15 -3.360504 1 C px 45 -3.177558 2 C py
68 3.003786 3 C s 11 2.902808 1 C px
Vector 54 Occ=0.000000D+00 E= 6.025226D-01
MO Center= 2.0D-01, 7.3D-02, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.776371 2 C s 39 -9.888197 2 C s
72 -9.803633 3 C s 10 6.153948 1 C s
45 -4.041837 2 C py 14 -3.321878 1 C s
44 -3.083408 2 C px 15 -2.657700 1 C px
35 2.436726 2 C s 11 2.356430 1 C px
Vector 55 Occ=0.000000D+00 E= 6.459681D-01
MO Center= 3.6D-01, -8.7D-02, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.325190 1 C s 39 -4.435056 2 C s
43 3.685694 2 C s 72 -3.373484 3 C s
90 -2.505451 4 H s 13 1.845388 1 C pz
14 1.774119 1 C s 6 -1.761630 1 C s
35 1.370883 2 C s 40 1.331486 2 C px
Vector 56 Occ=0.000000D+00 E= 6.760473D-01
MO Center= 3.6D-01, -2.2D-02, -4.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.933217 1 C s 43 -6.887778 2 C s
39 4.660457 2 C s 10 -4.408759 1 C s
72 2.508550 3 C s 44 2.390614 2 C px
6 1.385101 1 C s 73 -1.383256 3 C px
45 1.369095 2 C py 15 1.329518 1 C px
Vector 57 Occ=0.000000D+00 E= 6.882287D-01
MO Center= 9.2D-01, -2.6D-01, 7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.303686 1 C s 43 -11.612173 2 C s
44 10.148943 2 C px 73 -9.471536 3 C px
45 8.252437 2 C py 72 7.324802 3 C s
120 -6.278970 7 H s 130 -5.934470 8 H s
121 -5.725309 7 H s 10 5.499162 1 C s
Vector 58 Occ=0.000000D+00 E= 7.026427D-01
MO Center= -8.4D-01, 1.7D-01, -2.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.351662 1 C s 43 -13.153015 2 C s
10 -8.184038 1 C s 44 6.413673 2 C px
39 5.234200 2 C s 15 4.828188 1 C px
40 -3.757246 2 C px 11 -3.669313 1 C px
72 -3.545538 3 C s 90 -2.933008 4 H s
Vector 59 Occ=0.000000D+00 E= 7.228006D-01
MO Center= 7.6D-01, -2.0D-01, 5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.044725 3 C s 43 -20.161385 2 C s
68 -15.469383 3 C s 39 14.960969 2 C s
41 -6.533360 2 C py 45 6.453212 2 C py
74 6.446499 3 C py 70 -6.396371 3 C py
44 -5.977263 2 C px 40 5.202305 2 C px
Vector 60 Occ=0.000000D+00 E= 7.826266D-01
MO Center= 1.9D-01, -1.4D-01, -6.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.041949 2 C s 69 3.424987 3 C px
40 -3.314244 2 C px 41 -2.791380 2 C py
73 -2.660587 3 C px 68 -2.445470 3 C s
121 -2.189005 7 H s 141 2.190083 9 H s
45 2.166783 2 C py 44 2.127385 2 C px
Vector 61 Occ=0.000000D+00 E= 8.021527D-01
MO Center= -3.1D-01, 4.2D-01, -2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.370359 1 C s 43 -4.163536 2 C s
68 3.562614 3 C s 41 3.509245 2 C py
72 -2.814355 3 C s 10 -2.562729 1 C s
45 -2.178528 2 C py 12 -1.936699 1 C py
119 -1.766709 7 H s 44 1.640614 2 C px
Vector 62 Occ=0.000000D+00 E= 8.721206D-01
MO Center= -9.3D-01, 1.5D-01, -8.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.951282 3 C px 40 1.906671 2 C px
41 1.367457 2 C py 72 -1.348566 3 C s
14 1.327138 1 C s 39 1.207432 2 C s
70 -1.049396 3 C py 120 -0.877403 7 H s
129 -0.866531 8 H s 139 0.826514 9 H s
Vector 63 Occ=0.000000D+00 E= 9.176402D-01
MO Center= 1.1D+00, -9.9D-01, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.615180 1 C s 69 3.468039 3 C px
43 -2.535768 2 C s 39 2.469231 2 C s
40 -2.414798 2 C px 44 2.264421 2 C px
70 1.996713 3 C py 139 -1.629501 9 H s
41 -1.519635 2 C py 73 -1.496120 3 C px
Vector 64 Occ=0.000000D+00 E= 9.419443D-01
MO Center= 1.0D-01, -2.9D-02, 7.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.768396 2 C s 10 8.432672 1 C s
72 4.852951 3 C s 40 4.810326 2 C px
11 3.102756 1 C px 14 -2.664832 1 C s
41 2.658082 2 C py 69 -2.485761 3 C px
45 2.351678 2 C py 120 -1.904676 7 H s
Vector 65 Occ=0.000000D+00 E= 9.515650D-01
MO Center= -1.2D-01, 2.7D-02, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.018844 1 C s 68 -2.829802 3 C s
40 2.701059 2 C px 14 -2.596988 1 C s
72 2.000937 3 C s 39 -1.641701 2 C s
43 1.514051 2 C s 11 1.410444 1 C px
42 1.330251 2 C pz 41 -1.319805 2 C py
Vector 66 Occ=0.000000D+00 E= 9.821712D-01
MO Center= 8.9D-02, 4.4D-01, -1.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.237941 1 C s 43 -1.694910 2 C s
40 -1.598386 2 C px 109 1.403510 6 H s
28 1.276426 1 C dyz 6 -1.144943 1 C s
44 1.136766 2 C px 27 -1.085699 1 C dyy
68 0.977075 3 C s 110 -0.869358 6 H s
Vector 67 Occ=0.000000D+00 E= 1.013148D+00
MO Center= 8.1D-01, -7.3D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.305399 2 C s 10 3.094047 1 C s
71 -1.503858 3 C pz 72 1.466948 3 C s
41 1.327578 2 C py 14 -1.226856 1 C s
137 1.231166 8 H pz 42 1.202311 2 C pz
40 1.177055 2 C px 11 0.922149 1 C px
Vector 68 Occ=0.000000D+00 E= 1.042790D+00
MO Center= -8.7D-02, 3.4D-02, -7.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.006369 2 C s 72 4.768604 3 C s
43 -4.649436 2 C s 41 -4.205118 2 C py
68 -3.050676 3 C s 35 -2.436837 2 C s
12 1.839432 1 C py 45 1.824675 2 C py
10 -1.788431 1 C s 58 -1.543733 2 C dzz
Vector 69 Occ=0.000000D+00 E= 1.091418D+00
MO Center= -7.3D-01, 1.1D-01, -1.6D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.130232 2 C s 72 -5.661108 3 C s
14 -5.320734 1 C s 68 -4.626994 3 C s
45 -3.152620 2 C py 12 -2.349971 1 C py
10 -2.124900 1 C s 16 1.800478 1 C py
99 -1.755395 5 H s 35 1.552274 2 C s
Vector 70 Occ=0.000000D+00 E= 1.106425D+00
MO Center= -1.0D-01, -8.0D-02, -6.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.814014 2 C s 10 -4.143289 1 C s
43 -3.003743 2 C s 35 -2.456640 2 C s
68 2.271290 3 C s 13 1.703888 1 C pz
72 1.699791 3 C s 40 -1.690744 2 C px
58 -1.566031 2 C dzz 41 -1.424333 2 C py
Vector 71 Occ=0.000000D+00 E= 1.141236D+00
MO Center= -8.1D-02, -2.0D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.367233 1 C s 70 2.706191 3 C py
41 2.632477 2 C py 40 -2.341846 2 C px
13 2.174681 1 C pz 68 2.020336 3 C s
72 -1.982436 3 C s 45 -1.898417 2 C py
10 -1.673536 1 C s 44 1.609345 2 C px
Vector 72 Occ=0.000000D+00 E= 1.162172D+00
MO Center= -6.1D-01, 1.7D-01, -8.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.057106 2 C s 14 -5.487386 1 C s
12 3.033341 1 C py 72 -2.980461 3 C s
41 -2.643763 2 C py 13 2.525350 1 C pz
44 -2.337664 2 C px 68 -1.958377 3 C s
99 1.828609 5 H s 70 -1.778825 3 C py
Vector 73 Occ=0.000000D+00 E= 1.192300D+00
MO Center= -4.2D-01, 5.3D-02, 1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.390721 1 C s 43 -4.817623 2 C s
72 4.497824 3 C s 11 3.166913 1 C px
39 -3.135506 2 C s 40 2.700173 2 C px
68 2.542752 3 C s 12 -1.918245 1 C py
27 -1.720330 1 C dyy 6 -1.686256 1 C s
Vector 74 Occ=0.000000D+00 E= 1.195239D+00
MO Center= -6.5D-01, 2.8D-01, -9.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.504771 3 C s 64 -4.099953 3 C s
82 -2.893420 3 C dxx 39 -2.850475 2 C s
35 2.818546 2 C s 11 -2.726228 1 C px
85 -2.544780 3 C dyy 56 2.246766 2 C dyy
87 -2.149813 3 C dzz 72 -1.702044 3 C s
Vector 75 Occ=0.000000D+00 E= 1.219092D+00
MO Center= 1.4D-02, 5.9D-02, 7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.077463 3 C s 10 -4.251012 1 C s
43 -2.883887 2 C s 69 -2.211437 3 C px
6 1.922351 1 C s 26 -1.822703 1 C dxz
41 1.590621 2 C py 90 1.508501 4 H s
29 1.492226 1 C dzz 140 1.474899 9 H s
Vector 76 Occ=0.000000D+00 E= 1.281617D+00
MO Center= 5.4D-01, 3.2D-02, -2.8D-05, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.035583 3 C s 64 -1.788296 3 C s
83 -1.688758 3 C dxy 72 -1.643787 3 C s
85 -1.594600 3 C dyy 130 -1.576956 8 H s
53 -1.381988 2 C dxx 82 -1.352108 3 C dxx
129 1.304774 8 H s 74 -1.283633 3 C py
Vector 77 Occ=0.000000D+00 E= 1.305965D+00
MO Center= -2.1D-01, -1.3D-02, 1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.730783 3 C s 10 -9.857083 1 C s
72 -9.083835 3 C s 43 6.630020 2 C s
40 -5.656938 2 C px 39 -4.317485 2 C s
70 4.167234 3 C py 11 -3.430279 1 C px
41 3.427323 2 C py 29 2.655739 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.315895D+00
MO Center= -3.6D-01, 4.9D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.745743 1 C s 40 5.457913 2 C px
68 -4.260387 3 C s 72 3.679785 3 C s
43 -3.019790 2 C s 70 -1.983854 3 C py
41 -1.940597 2 C py 27 -1.460183 1 C dyy
44 -1.391373 2 C px 14 -1.229316 1 C s
Vector 79 Occ=0.000000D+00 E= 1.377734D+00
MO Center= -3.6D-01, 2.3D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.451667 2 C s 43 -7.131057 2 C s
72 5.212183 3 C s 41 -2.330698 2 C py
10 -2.055417 1 C s 69 1.909138 3 C px
110 1.777323 6 H s 45 1.709509 2 C py
54 -1.581492 2 C dxy 58 -1.533715 2 C dzz
Vector 80 Occ=0.000000D+00 E= 1.388884D+00
MO Center= -1.9D-01, 2.1D-01, -3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.590206 2 C s 43 -12.835646 2 C s
72 9.299941 3 C s 68 -8.691827 3 C s
35 -3.545695 2 C s 41 -3.526025 2 C py
58 -3.058049 2 C dzz 56 -2.833787 2 C dyy
24 -2.785079 1 C dxx 6 -2.555020 1 C s
Vector 81 Occ=0.000000D+00 E= 1.406007D+00
MO Center= -4.5D-01, 1.5D-01, 7.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.033991 3 C s 43 -5.588008 2 C s
68 -3.408846 3 C s 45 2.466603 2 C py
70 -2.313022 3 C py 99 -1.991949 5 H s
83 1.976672 3 C dxy 41 -1.913772 2 C py
13 -1.900864 1 C pz 74 1.903894 3 C py
Vector 82 Occ=0.000000D+00 E= 1.418548D+00
MO Center= 2.6D-01, 1.1D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.659408 2 C s 10 4.397607 1 C s
39 -3.985228 2 C s 72 -3.671433 3 C s
68 -2.976362 3 C s 27 -2.081616 1 C dyy
140 1.883975 9 H s 129 -1.858011 8 H s
139 1.675907 9 H s 13 1.646147 1 C pz
Vector 83 Occ=0.000000D+00 E= 1.443505D+00
MO Center= -6.2D-01, 3.2D-02, -8.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.628972 2 C s 10 5.461515 1 C s
72 -5.018574 3 C s 43 4.320169 2 C s
28 3.739844 1 C dyz 68 3.754378 3 C s
109 3.179397 6 H s 29 -2.799967 1 C dzz
99 -2.672789 5 H s 12 -2.555471 1 C py
Vector 84 Occ=0.000000D+00 E= 1.447498D+00
MO Center= -1.2D-01, 9.4D-02, -2.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.428485 1 C s 39 -6.031622 2 C s
68 4.319351 3 C s 29 -3.568368 1 C dzz
41 3.462526 2 C py 44 3.388531 2 C px
6 -3.131302 1 C s 72 -3.098657 3 C s
43 3.008543 2 C s 89 2.884908 4 H s
Vector 85 Occ=0.000000D+00 E= 1.480118D+00
MO Center= 4.3D-01, -3.3D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.759409 3 C s 10 9.002047 1 C s
39 -7.270928 2 C s 72 -6.642016 3 C s
85 -4.708930 3 C dyy 64 -4.262675 3 C s
35 3.763060 2 C s 6 -3.394611 1 C s
82 -3.095085 3 C dxx 87 -2.944480 3 C dzz
Vector 86 Occ=0.000000D+00 E= 1.508526D+00
MO Center= 5.7D-01, -1.0D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.832596 1 C s 68 7.649429 3 C s
44 6.002096 2 C px 43 -4.973316 2 C s
130 -3.977987 8 H s 39 -3.720958 2 C s
73 -3.110963 3 C px 129 -2.956498 8 H s
121 -2.783427 7 H s 74 -2.672252 3 C py
Vector 87 Occ=0.000000D+00 E= 1.517768D+00
MO Center= 8.8D-02, 2.4D-01, 9.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.673189 2 C s 26 -3.584799 1 C dxz
89 -3.090284 4 H s 14 2.609635 1 C s
43 -2.422327 2 C s 120 -2.168539 7 H s
55 -1.954534 2 C dxz 44 1.927314 2 C px
68 -1.865682 3 C s 73 -1.797408 3 C px
Vector 88 Occ=0.000000D+00 E= 1.537712D+00
MO Center= -3.1D-02, 2.8D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.527994 2 C s 14 -11.258848 1 C s
39 -9.219566 2 C s 72 -6.018881 3 C s
10 -5.858175 1 C s 44 -4.896996 2 C px
45 -4.299741 2 C py 73 4.146539 3 C px
68 3.430098 3 C s 120 3.368111 7 H s
Vector 89 Occ=0.000000D+00 E= 1.545305D+00
MO Center= -3.0D-01, -2.4D-01, 8.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.073859 1 C s 14 4.972857 1 C s
39 -3.620256 2 C s 83 -2.552028 3 C dxy
100 -2.550893 5 H s 90 -2.279723 4 H s
129 2.246454 8 H s 70 2.142005 3 C py
73 1.977616 3 C px 11 -1.956686 1 C px
Vector 90 Occ=0.000000D+00 E= 1.591446D+00
MO Center= -6.2D-01, 1.2D-01, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.661191 1 C s 6 6.256551 1 C s
10 -5.458142 1 C s 27 4.314217 1 C dyy
109 -4.034416 6 H s 29 3.552903 1 C dzz
72 -3.507495 3 C s 39 3.263884 2 C s
24 2.643089 1 C dxx 139 2.538422 9 H s
Vector 91 Occ=0.000000D+00 E= 1.706106D+00
MO Center= -3.3D-01, 4.4D-01, 7.8D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.055356 1 C s 54 5.036053 2 C dxy
10 -4.355267 1 C s 25 4.067081 1 C dxy
6 3.741098 1 C s 99 -3.278157 5 H s
27 3.212777 1 C dyy 43 -2.921004 2 C s
56 -2.802830 2 C dyy 68 2.715585 3 C s
Vector 92 Occ=0.000000D+00 E= 1.865972D+00
MO Center= 1.6D-01, -3.6D-02, 4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.055690 7 H s 56 -7.311103 2 C dyy
82 6.785061 3 C dxx 139 -6.568528 9 H s
54 -5.865068 2 C dxy 10 -5.660715 1 C s
35 -4.188761 2 C s 39 3.155971 2 C s
64 3.057010 3 C s 72 -2.931886 3 C s
Vector 93 Occ=0.000000D+00 E= 1.982790D+00
MO Center= 4.6D-01, -2.8D-02, 5.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.635466 2 C dxx 64 -6.429823 3 C s
129 6.450137 8 H s 43 6.011614 2 C s
85 -5.970849 3 C dyy 6 -5.745594 1 C s
14 -5.605932 1 C s 10 5.419844 1 C s
82 -5.180217 3 C dxx 35 4.654628 2 C s
Vector 94 Occ=0.000000D+00 E= 2.613483D+00
MO Center= -9.3D-01, 4.9D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.341122 2 C s 72 -4.283903 3 C s
109 -3.353921 6 H s 89 1.580070 4 H s
14 -1.460078 1 C s 45 -1.420551 2 C py
13 -1.364676 1 C pz 12 1.286985 1 C py
39 -1.288566 2 C s 108 1.165269 6 H s
Vector 95 Occ=0.000000D+00 E= 2.660871D+00
MO Center= -1.1D+00, -1.1D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.393014 2 C s 99 3.302228 5 H s
68 -3.253824 3 C s 10 -2.645573 1 C s
139 -2.327290 9 H s 43 -2.197569 2 C s
89 -2.189123 4 H s 82 2.154514 3 C dxx
35 -1.968093 2 C s 56 -1.970813 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.748348D+00
MO Center= 5.6D-01, -2.0D-01, 7.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.417436 7 H s 129 -3.836195 8 H s
39 2.515898 2 C s 35 -2.250126 2 C s
10 -2.224532 1 C s 56 -2.079069 2 C dyy
64 1.965617 3 C s 41 -1.460559 2 C py
82 1.376419 3 C dxx 70 -1.315418 3 C py
Vector 97 Occ=0.000000D+00 E= 2.763261D+00
MO Center= 4.1D-01, 6.8D-03, 1.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.388657 6 H s 43 1.315602 2 C s
72 -1.146373 3 C s 38 -1.122245 2 C pz
67 -0.990111 3 C pz 34 0.899737 2 C pz
89 0.900153 4 H s 39 0.887809 2 C s
68 -0.856546 3 C s 10 -0.839341 1 C s
Vector 98 Occ=0.000000D+00 E= 2.816956D+00
MO Center= 8.0D-01, -1.4D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.678400 3 C s 139 4.026569 9 H s
43 -3.344440 2 C s 68 -2.578847 3 C s
45 2.525480 2 C py 14 -2.444422 1 C s
119 2.388064 7 H s 39 2.242484 2 C s
129 2.145106 8 H s 41 -2.083598 2 C py
Vector 99 Occ=0.000000D+00 E= 2.893526D+00
MO Center= 6.6D-01, -3.2D-01, 6.5D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.465297 3 C s 43 1.377949 2 C s
67 1.243266 3 C pz 38 -1.236809 2 C pz
99 -1.156227 5 H s 139 -0.951724 9 H s
63 -0.864993 3 C pz 34 0.834287 2 C pz
12 -0.710526 1 C py 41 0.661854 2 C py
Vector 100 Occ=0.000000D+00 E= 2.960377D+00
MO Center= 4.2D-01, -1.6D-01, 8.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.813041 2 C s 139 -3.300559 9 H s
69 3.020058 3 C px 119 2.747496 7 H s
6 2.673078 1 C s 99 -2.561941 5 H s
41 -2.443634 2 C py 35 -2.351301 2 C s
68 -2.254046 3 C s 89 -2.162885 4 H s
Vector 101 Occ=0.000000D+00 E= 3.018948D+00
MO Center= -5.6D-01, 6.2D-02, -4.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.398813 1 C s 43 -4.241201 2 C s
129 4.117069 8 H s 109 4.072001 6 H s
89 3.845134 4 H s 6 -3.772020 1 C s
64 -3.759065 3 C s 99 3.192266 5 H s
82 -2.673978 3 C dxx 85 -2.538470 3 C dyy
Vector 102 Occ=0.000000D+00 E= 3.106528D+00
MO Center= -3.8D-02, 3.1D-02, -7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.774123 5 H s 12 1.534113 1 C py
109 -1.349293 6 H s 139 1.020956 9 H s
54 0.999458 2 C dxy 119 -0.967927 7 H s
10 0.914926 1 C s 35 0.899174 2 C s
51 0.882027 2 C dyz 64 -0.876567 3 C s
Vector 103 Occ=0.000000D+00 E= 3.154101D+00
MO Center= -2.5D-01, 7.3D-02, 2.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.765837 1 C s 89 -1.881249 4 H s
119 -1.765266 7 H s 53 1.697204 2 C dxx
40 1.590980 2 C px 35 1.471860 2 C s
72 1.412121 3 C s 70 -1.328368 3 C py
85 -1.289314 3 C dyy 43 -1.048762 2 C s
Vector 104 Occ=0.000000D+00 E= 3.160516D+00
MO Center= 4.3D-02, -1.5D-01, 3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.678304 1 C s 43 1.579091 2 C s
39 -1.431373 2 C s 89 1.413741 4 H s
40 1.244753 2 C px 13 -1.146690 1 C pz
26 1.089816 1 C dxz 99 -1.086066 5 H s
109 -1.020987 6 H s 70 -0.971390 3 C py
Vector 105 Occ=0.000000D+00 E= 3.169024D+00
MO Center= 5.6D-01, -4.1D-01, 7.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.811220 2 C s 72 -1.554825 3 C s
89 -1.509778 4 H s 64 1.290915 3 C s
139 -1.278314 9 H s 10 1.123169 1 C s
82 1.126753 3 C dxx 39 -0.989186 2 C s
80 -0.918435 3 C dyz 26 -0.906709 1 C dxz
Vector 106 Occ=0.000000D+00 E= 3.195943D+00
MO Center= 8.9D-02, 4.8D-02, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.031901 1 C s 119 -2.418893 7 H s
68 2.352585 3 C s 40 2.201801 2 C px
64 -1.849725 3 C s 69 -1.626306 3 C px
109 -1.610917 6 H s 41 1.471541 2 C py
139 1.401755 9 H s 85 -1.297848 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.228477D+00
MO Center= -3.8D-01, 1.6D-02, -7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.636238 3 C s 99 1.696273 5 H s
43 -1.581881 2 C s 25 -1.474160 1 C dxy
41 1.397168 2 C py 14 1.336974 1 C s
69 -1.151971 3 C px 83 -1.126494 3 C dxy
28 -1.084359 1 C dyz 39 -1.070814 2 C s
Vector 108 Occ=0.000000D+00 E= 3.275931D+00
MO Center= -1.1D-02, 2.1D-02, 2.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.825277 3 C s 40 1.741117 2 C px
10 1.478129 1 C s 69 -1.392143 3 C px
83 -1.235894 3 C dxy 119 -1.233694 7 H s
41 1.173150 2 C py 43 -1.036422 2 C s
85 -0.924497 3 C dyy 26 -0.887093 1 C dxz
Vector 109 Occ=0.000000D+00 E= 3.383345D+00
MO Center= 4.4D-01, 2.3D-01, 3.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.901595 1 C s 40 3.160674 2 C px
39 -3.005620 2 C s 72 1.908845 3 C s
85 -1.876792 3 C dyy 129 1.670190 8 H s
120 -1.653885 7 H s 45 1.594296 2 C py
35 1.558009 2 C s 53 1.558363 2 C dxx
Vector 110 Occ=0.000000D+00 E= 3.405476D+00
MO Center= -8.1D-02, -1.2D-01, -6.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.960250 1 C s 72 4.619581 3 C s
40 3.576727 2 C px 43 -3.507851 2 C s
68 -2.837481 3 C s 11 2.405008 1 C px
6 -1.585663 1 C s 27 -1.532290 1 C dyy
70 -1.538077 3 C py 45 1.452449 2 C py
Vector 111 Occ=0.000000D+00 E= 3.428646D+00
MO Center= 1.1D-02, 8.5D-02, 7.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.118725 3 C s 72 -3.358497 3 C s
10 -2.458085 1 C s 44 2.069462 2 C px
43 1.956976 2 C s 41 1.928569 2 C py
109 -1.866016 6 H s 6 1.646531 1 C s
11 -1.616768 1 C px 29 1.538857 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.489297D+00
MO Center= -8.3D-03, -1.6D-01, -1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.959072 9 H s 64 -1.932680 3 C s
65 -1.788040 3 C px 82 -1.648164 3 C dxx
145 -1.621533 9 H px 25 1.539776 1 C dxy
39 1.214674 2 C s 41 -1.076718 2 C py
129 1.081222 8 H s 85 -1.005484 3 C dyy
Vector 113 Occ=0.000000D+00 E= 3.520751D+00
MO Center= -3.3D-01, 1.5D-01, -5.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.153211 5 H s 109 2.135134 6 H s
13 2.059727 1 C pz 129 -1.896051 8 H s
43 1.716975 2 C s 27 -1.681899 1 C dyy
72 -1.631729 3 C s 9 1.609371 1 C pz
64 1.525391 3 C s 6 -1.453414 1 C s
Vector 114 Occ=0.000000D+00 E= 3.554485D+00
MO Center= -3.8D-01, 1.1D-01, -8.3D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.354844 5 H s 68 2.206033 3 C s
39 -1.855475 2 C s 8 -1.602741 1 C py
26 1.556364 1 C dxz 64 -1.496447 3 C s
9 -1.488600 1 C pz 12 -1.485845 1 C py
129 1.488939 8 H s 89 1.412876 4 H s
Vector 115 Occ=0.000000D+00 E= 3.599115D+00
MO Center= -5.4D-02, -2.7D-02, 2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.936863 4 H s 39 2.598640 2 C s
43 -2.416177 2 C s 9 -2.208133 1 C pz
129 -2.057957 8 H s 66 -1.869767 3 C py
13 -1.598117 1 C pz 119 -1.545463 7 H s
109 -1.378026 6 H s 83 1.328093 3 C dxy
Vector 116 Occ=0.000000D+00 E= 3.624034D+00
MO Center= -6.5D-01, 3.1D-01, -8.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.136496 6 H s 8 -2.458512 1 C py
28 2.333951 1 C dyz 39 2.318949 2 C s
12 -2.250958 1 C py 99 -2.168303 5 H s
14 2.129016 1 C s 53 1.749847 2 C dxx
11 -1.511030 1 C px 119 -1.490025 7 H s
Vector 117 Occ=0.000000D+00 E= 3.663592D+00
MO Center= -9.2D-02, 6.9D-04, -9.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.618920 8 H s 64 4.517369 3 C s
43 3.824231 2 C s 85 3.766144 3 C dyy
39 -3.533606 2 C s 53 -3.285589 2 C dxx
139 -3.154957 9 H s 82 2.996170 3 C dxx
14 -2.876928 1 C s 119 2.727500 7 H s
Vector 118 Occ=0.000000D+00 E= 3.677052D+00
MO Center= 4.5D-01, -1.1D-01, 5.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.751945 2 C s 99 1.704861 5 H s
64 -1.528988 3 C s 43 -1.445465 2 C s
139 1.350235 9 H s 82 -1.235800 3 C dxx
72 1.200409 3 C s 86 1.059651 3 C dyz
51 -1.002270 2 C dyz 57 0.996497 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.741716D+00
MO Center= -3.7D-01, 1.9D-01, -1.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.128858 2 C dxy 119 -2.411027 7 H s
25 2.034404 1 C dxy 37 1.942857 2 C py
83 -1.593004 3 C dxy 12 1.331708 1 C py
66 1.094505 3 C py 72 -1.057529 3 C s
57 0.932036 2 C dyz 126 0.914006 7 H py
Vector 120 Occ=0.000000D+00 E= 3.778220D+00
MO Center= 1.1D-01, -5.7D-02, 1.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.068175 2 C dxy 68 2.994370 3 C s
83 -2.950188 3 C dxy 14 2.886325 1 C s
41 2.635464 2 C py 44 2.441100 2 C px
139 2.399538 9 H s 70 2.111207 3 C py
39 -2.009190 2 C s 72 -1.998693 3 C s
Vector 121 Occ=0.000000D+00 E= 3.814271D+00
MO Center= -3.9D-01, 1.2D-01, -1.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.936334 7 H s 56 -3.409262 2 C dyy
43 -2.580876 2 C s 54 -2.207571 2 C dxy
35 -1.981839 2 C s 129 1.912545 8 H s
39 1.812430 2 C s 82 1.780987 3 C dxx
14 1.691479 1 C s 72 1.636490 3 C s
Vector 122 Occ=0.000000D+00 E= 3.835197D+00
MO Center= -3.1D-01, -1.0D-01, -5.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.806708 9 H s 82 -3.295863 3 C dxx
119 -2.414478 7 H s 65 -2.026158 3 C px
54 1.926397 2 C dxy 56 1.876710 2 C dyy
64 -1.459373 3 C s 145 -1.370608 9 H px
43 -1.078534 2 C s 37 0.847731 2 C py
Vector 123 Occ=0.000000D+00 E= 3.936788D+00
MO Center= 9.9D-01, -2.6D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.141734 2 C s 72 -0.904041 3 C s
14 -0.688201 1 C s 124 -0.671422 7 H pz
134 -0.656081 8 H pz 144 -0.648588 9 H pz
55 -0.586197 2 C dxz 137 0.565060 8 H pz
127 0.561130 7 H pz 86 0.518429 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.962293D+00
MO Center= -3.1D-01, 1.2D-01, 9.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.680403 3 C s 72 1.082367 3 C s
10 -1.063575 1 C s 39 -0.998215 2 C s
56 0.935353 2 C dyy 6 0.911321 1 C s
26 -0.859837 1 C dxz 14 -0.794973 1 C s
29 0.727215 1 C dzz 65 0.704631 3 C px
Vector 125 Occ=0.000000D+00 E= 3.974311D+00
MO Center= 1.5D-02, -4.3D-01, 8.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.806011 2 C s 14 -1.285106 1 C s
10 -0.733023 1 C s 53 -0.686802 2 C dxx
143 -0.642175 9 H py 129 -0.578066 8 H s
83 0.550517 3 C dxy 132 -0.503349 8 H px
72 -0.500255 3 C s 100 0.500215 5 H s
Vector 126 Occ=0.000000D+00 E= 3.997439D+00
MO Center= 1.1D+00, -5.7D-01, 1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.989800 3 C dxz 78 -0.871949 3 C dxz
144 0.850337 9 H pz 147 -0.751992 9 H pz
68 -0.613267 3 C s 57 -0.501652 2 C dyz
119 0.490508 7 H s 86 0.460177 3 C dyz
14 -0.454893 1 C s 54 -0.445552 2 C dxy
Vector 127 Occ=0.000000D+00 E= 4.007129D+00
MO Center= 3.6D-01, -2.7D-02, -3.2D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.334456 3 C s 43 -0.856415 2 C s
124 0.784176 7 H pz 134 -0.688678 8 H pz
127 -0.663275 7 H pz 45 0.634712 2 C py
137 0.572231 8 H pz 51 -0.541206 2 C dyz
57 0.508839 2 C dyz 80 -0.461956 3 C dyz
Vector 128 Occ=0.000000D+00 E= 4.043795D+00
MO Center= -5.1D-01, 1.8D-01, -1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.963750 1 C s 43 -2.924460 2 C s
54 -2.137326 2 C dxy 10 1.705075 1 C s
39 -1.676552 2 C s 139 -1.605871 9 H s
82 1.578609 3 C dxx 119 1.397612 7 H s
129 -1.173322 8 H s 56 -1.047377 2 C dyy
Vector 129 Occ=0.000000D+00 E= 4.050866D+00
MO Center= -6.4D-01, 4.3D-01, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.792440 3 C s 14 -2.705467 1 C s
43 -2.702494 2 C s 39 2.487870 2 C s
45 2.134112 2 C py 40 1.601472 2 C px
68 -1.524866 3 C s 6 -1.359740 1 C s
109 1.312605 6 H s 73 -1.292758 3 C px
Vector 130 Occ=0.000000D+00 E= 4.113694D+00
MO Center= -1.3D+00, 4.6D-01, -4.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.122458 2 C s 14 1.091857 1 C s
13 -0.956357 1 C pz 72 0.779297 3 C s
119 0.743450 7 H s 56 -0.730834 2 C dyy
64 0.696858 3 C s 35 -0.674986 2 C s
114 -0.659292 6 H pz 117 0.599342 6 H pz
Vector 131 Occ=0.000000D+00 E= 4.135752D+00
MO Center= -9.4D-01, -5.2D-03, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.231374 2 C s 43 -1.026834 2 C s
64 1.020658 3 C s 12 -0.964134 1 C py
14 0.936620 1 C s 56 -0.927775 2 C dyy
40 -0.920351 2 C px 10 -0.876539 1 C s
35 -0.879879 2 C s 28 -0.798276 1 C dyz
Vector 132 Occ=0.000000D+00 E= 4.157603D+00
MO Center= 1.1D-01, 9.5D-02, 1.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.400219 2 C s 10 -2.840150 1 C s
119 2.850794 7 H s 56 -2.602437 2 C dyy
54 -1.863431 2 C dxy 35 -1.841240 2 C s
14 1.716204 1 C s 40 -1.713232 2 C px
43 -1.614163 2 C s 82 1.504482 3 C dxx
Vector 133 Occ=0.000000D+00 E= 4.189767D+00
MO Center= -5.6D-01, -1.2D-02, -4.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.197115 3 C s 10 -2.336966 1 C s
39 -1.640101 2 C s 72 -1.588892 3 C s
40 -1.350444 2 C px 11 -1.318222 1 C px
70 1.302879 3 C py 41 1.215891 2 C py
43 1.024368 2 C s 69 -0.893418 3 C px
Vector 134 Occ=0.000000D+00 E= 4.240060D+00
MO Center= 2.0D-01, 3.6D-01, 1.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.545863 3 C s 39 -4.851934 2 C s
41 2.453310 2 C py 72 -2.436605 3 C s
53 2.230551 2 C dxx 43 2.152157 2 C s
64 -2.148424 3 C s 85 -2.068008 3 C dyy
35 1.895079 2 C s 70 1.811453 3 C py
Vector 135 Occ=0.000000D+00 E= 4.438132D+00
MO Center= 1.9D-02, 1.9D-02, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.239807 2 C s 139 2.788716 9 H s
14 2.752117 1 C s 68 -2.326216 3 C s
43 -2.306618 2 C s 82 -2.111045 3 C dxx
119 -2.079899 7 H s 129 1.755698 8 H s
54 1.404415 2 C dxy 64 -1.256128 3 C s
Vector 136 Occ=0.000000D+00 E= 4.641960D+00
MO Center= 7.2D-01, -3.5D-01, 9.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.258729 1 C s 43 -3.814803 2 C s
129 -2.406226 8 H s 68 2.111280 3 C s
53 -1.963313 2 C dxx 85 1.960158 3 C dyy
44 1.880666 2 C px 35 -1.825018 2 C s
139 -1.727608 9 H s 6 1.631323 1 C s
Vector 137 Occ=0.000000D+00 E= 4.907333D+00
MO Center= 5.4D-02, 3.5D-01, 1.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.113125 2 C dxx 6 2.031678 1 C s
10 -1.800978 1 C s 139 -1.792233 9 H s
7 1.669463 1 C px 24 1.644066 1 C dxx
36 1.484733 2 C px 64 1.344974 3 C s
82 1.330533 3 C dxx 35 -1.256843 2 C s
Vector 138 Occ=0.000000D+00 E= 5.059563D+00
MO Center= -1.4D-01, -5.0D-01, 1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.755179 2 C px 14 1.547141 1 C s
73 -1.060465 3 C px 74 -1.005894 3 C py
130 -0.986377 8 H s 66 0.969156 3 C py
140 0.859852 9 H s 99 -0.765430 5 H s
9 -0.743381 1 C pz 72 -0.718067 3 C s
Vector 139 Occ=0.000000D+00 E= 5.073666D+00
MO Center= -1.1D+00, 4.7D-01, 1.4D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.556940 2 C s 72 -2.283141 3 C s
9 -1.291509 1 C pz 109 -0.969964 6 H s
45 -0.937387 2 C py 20 0.930385 1 C dxz
89 0.870941 4 H s 119 0.875152 7 H s
73 0.862220 3 C px 39 -0.828175 2 C s
Vector 140 Occ=0.000000D+00 E= 5.165477D+00
MO Center= -6.1D-01, -1.2D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.118221 2 C dxy 119 -2.504042 7 H s
43 -1.955683 2 C s 66 1.707810 3 C py
139 1.607112 9 H s 37 1.529238 2 C py
82 -1.446514 3 C dxx 8 1.417268 1 C py
72 1.350744 3 C s 56 1.199389 2 C dyy
Vector 141 Occ=0.000000D+00 E= 5.193568D+00
MO Center= 8.8D-01, 4.1D-03, 7.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.092764 2 C py 83 -1.784084 3 C dxy
66 1.772191 3 C py 65 -1.762283 3 C px
35 -1.662122 2 C s 56 -1.650819 2 C dyy
43 -1.482342 2 C s 64 1.288402 3 C s
48 1.275236 2 C dxy 39 1.262555 2 C s
Vector 142 Occ=0.000000D+00 E= 8.652035D+00
MO Center= 6.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.355015 3 C s 39 4.663122 2 C s
43 -4.651685 2 C s 35 4.468117 2 C s
68 3.461887 3 C s 14 2.758494 1 C s
76 -2.287265 3 C dxx 79 -2.259420 3 C dyy
81 -2.264947 3 C dzz 47 -2.226851 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.810879D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.029839 1 C s 6 6.638532 1 C s
21 -3.159997 1 C dyy 23 -3.170223 1 C dzz
18 -3.127002 1 C dxx 27 -2.503636 1 C dyy
29 -2.412690 1 C dzz 24 -2.391801 1 C dxx
43 -2.237994 2 C s 2 -1.793431 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949796D+00
MO Center= 6.2D-01, -1.6D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.776557 2 C s 68 -5.912184 3 C s
35 4.392738 2 C s 64 -4.279090 3 C s
43 -3.474508 2 C s 72 3.479569 3 C s
10 -2.315262 1 C s 50 -2.310672 2 C dyy
52 -2.299725 2 C dzz 47 -2.265753 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463553D+01
MO Center= 6.7D-01, -2.5D-01, 8.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.434329 2 C s 64 5.012405 3 C s
39 4.984553 2 C s 68 4.691532 3 C s
35 3.484980 2 C s 60 -3.296726 3 C s
14 3.267763 1 C s 31 -2.857181 2 C s
53 -2.014078 2 C dxx 56 -1.989244 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531096D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.562730 1 C s 6 5.756307 1 C s
2 -4.423800 1 C s 39 -3.045019 2 C s
27 -2.786314 1 C dyy 23 -2.715266 1 C dzz
21 -2.696115 1 C dyy 18 -2.657543 1 C dxx
24 -2.625591 1 C dxx 29 -2.599403 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561485D+01
MO Center= 6.3D-01, -1.4D-01, 7.0D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.028136 2 C s 68 -6.831955 3 C s
43 -5.127378 2 C s 72 4.632276 3 C s
35 4.181712 2 C s 64 -3.735555 3 C s
31 -3.379674 2 C s 60 3.048852 3 C s
53 -2.464898 2 C dxx 58 -2.291070 2 C dzz
center of mass
--------------
x = 0.05171287 y = -0.00176636 z = 0.00442968
moments of inertia (a.u.)
------------------
69.381308923405 59.463982478307 -19.267772028343
59.463982478307 165.214869177188 9.869755555356
-19.267772028343 9.869755555356 218.213096098626
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.140718 -0.070359 -0.070359 0.000000
1 0 1 0 0.079143 0.039571 0.039571 0.000000
1 0 0 1 -0.003385 -0.001692 -0.001692 0.000000
2 2 0 0 -14.597552 -58.030033 -58.030033 101.462515
2 1 1 0 0.042893 17.729382 17.729382 -35.415871
2 1 0 1 0.178817 -5.938157 -5.938157 12.055131
2 0 2 0 -14.264445 -28.804024 -28.804024 43.343602
2 0 1 1 -0.174325 3.018389 3.018389 -6.211104
2 0 0 2 -16.360088 -11.766298 -11.766298 7.172508
Task times cpu: 17.4s wall: 18.0s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17380063 0.38319625 -0.14437613
2 C 6.0000 0.31660438 0.35323525 0.00482588
3 C 6.0000 1.05045038 -0.74290775 0.15642688
4 H 1.0000 -1.66772063 0.43607225 0.82851588
5 H 1.0000 -1.53403563 -0.52807875 -0.62879213
6 H 1.0000 -1.49914963 1.23532025 -0.74063013
7 H 1.0000 0.81608138 1.31741325 -0.00599112
8 H 1.0000 0.60066738 -1.72829175 0.17572788
9 H 1.0000 2.12463238 -0.69357775 0.26990988
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8682203648
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62066
18 Bend 4 1 6 108.32883
19 Bend 5 1 6 108.12106
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 88.41782
24 Torsion 3 2 1 5 -30.00217
25 Torsion 3 2 1 6 -150.51679
26 Torsion 4 1 2 7 -91.02415
27 Torsion 5 1 2 7 150.55586
28 Torsion 6 1 2 7 30.04124
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17380063 0.38319625 -0.14437613
C 0.31660438 0.35323525 0.00482588
C 1.05045038 -0.74290775 0.15642688
H -1.66772063 0.43607225 0.82851588
H -1.53403563 -0.52807875 -0.62879213
H -1.49914963 1.23532025 -0.74063013
H 0.81608138 1.31741325 -0.00599112
H 0.60066738 -1.72829175 0.17572788
H 2.12463238 -0.69357775 0.26990988
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 531.6
Time prior to 1st pass: 531.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9498431992 -1.89D+02 3.89D-04 8.12D-03 535.9
d= 0,ls=0.0,diis 2 -117.9513615440 -1.52D-03 5.59D-05 5.51D-05 540.1
d= 0,ls=0.0,diis 3 -117.9513771609 -1.56D-05 1.27D-05 3.58D-06 544.3
d= 0,ls=0.0,diis 4 -117.9513771215 3.94D-08 6.88D-06 4.04D-06 548.6
Total DFT energy = -117.951377121507
One electron energy = -297.153431881593
Coulomb energy = 126.843081737802
Exchange-Corr. energy = -18.509247342551
Nuclear repulsion energy = 70.868220364835
Numeric. integr. density = 23.999999540004
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017879D+01
MO Center= 3.2D-01, 3.5D-01, 4.9D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452883 2 C s
39 0.068612 2 C s 43 -0.050354 2 C s
35 0.030047 2 C s 72 0.027609 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016898D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452974 1 C s
10 0.058195 1 C s 6 0.035439 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016283D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564847 3 C s 60 0.452953 3 C s
68 0.058334 3 C s 64 0.036677 3 C s
Vector 4 Occ=2.000000D+00 E=-7.909622D-01
MO Center= 8.0D-02, 6.0D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343836 2 C s 64 0.256658 3 C s
6 0.253431 1 C s 39 0.137832 2 C s
31 -0.128625 2 C s 68 0.098061 3 C s
60 -0.096728 3 C s 2 -0.093430 1 C s
30 -0.086621 2 C s 10 0.081436 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895353D-01
MO Center= -2.6D-01, 6.9D-03, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341627 1 C s 64 -0.307387 3 C s
10 0.149805 1 C s 2 -0.126177 1 C s
68 -0.116888 3 C s 36 -0.111932 2 C px
60 0.110496 3 C s 109 0.086314 6 H s
1 -0.084184 1 C s 32 -0.080177 2 C px
Vector 6 Occ=2.000000D+00 E=-5.576340D-01
MO Center= 3.8D-01, -7.5D-02, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301313 2 C s 64 -0.232971 3 C s
119 0.139447 7 H s 39 0.133709 2 C s
6 -0.129036 1 C s 129 -0.116392 8 H s
66 0.115077 3 C py 118 0.114471 7 H s
68 -0.110002 3 C s 31 -0.101800 2 C s
Vector 7 Occ=2.000000D+00 E=-4.710691D-01
MO Center= 4.6D-01, -2.9D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204844 3 C px 139 0.172819 9 H s
37 0.160456 2 C py 61 0.151183 3 C px
138 0.125114 9 H s 8 0.124259 1 C py
119 0.121779 7 H s 33 0.118538 2 C py
109 0.112052 6 H s 69 0.097490 3 C px
Vector 8 Occ=2.000000D+00 E=-4.276513D-01
MO Center= -1.8D-02, -3.1D-01, 2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.221691 3 C py 129 -0.180305 8 H s
36 0.168320 2 C px 62 0.162851 3 C py
7 -0.159158 1 C px 128 -0.123794 8 H s
32 0.118315 2 C px 37 -0.117181 2 C py
70 0.113258 3 C py 8 -0.110536 1 C py
Vector 9 Occ=2.000000D+00 E=-4.175923D-01
MO Center= -1.1D+00, 3.2D-01, 2.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.273532 1 C pz 89 0.211085 4 H s
5 0.195149 1 C pz 13 0.166102 1 C pz
88 0.148640 4 H s 99 -0.132197 5 H s
109 -0.112257 6 H s 38 0.099801 2 C pz
98 -0.092197 5 H s 90 0.090803 4 H s
Vector 10 Occ=2.000000D+00 E=-3.765551D-01
MO Center= -5.1D-01, 2.2D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.223716 1 C py 109 0.189300 6 H s
4 0.160517 1 C py 65 -0.157160 3 C px
99 -0.152124 5 H s 12 0.149264 1 C py
108 0.136654 6 H s 37 -0.125090 2 C py
139 -0.121490 9 H s 61 -0.114922 3 C px
Vector 11 Occ=2.000000D+00 E=-3.488141D-01
MO Center= 3.2D-01, -2.3D-02, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.181325 7 H s 7 0.174538 1 C px
36 -0.166673 2 C px 129 -0.143809 8 H s
139 0.134261 9 H s 37 -0.132051 2 C py
118 -0.132679 7 H s 3 0.120559 1 C px
65 0.116062 3 C px 32 -0.114589 2 C px
Vector 12 Occ=2.000000D+00 E=-2.622364D-01
MO Center= 5.2D-01, -1.9D-01, 9.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274928 3 C pz 38 0.252934 2 C pz
71 0.235972 3 C pz 42 0.212800 2 C pz
63 0.183133 3 C pz 34 0.167471 2 C pz
89 -0.106286 4 H s 90 -0.095016 4 H s
9 -0.081835 1 C pz 88 -0.069360 4 H s
Vector 13 Occ=0.000000D+00 E=-4.587609D-03
MO Center= -5.2D-01, 4.0D-01, 2.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.539438 1 C s 43 -3.331617 2 C s
72 2.180528 3 C s 44 1.647043 2 C px
121 -1.393308 7 H s 91 -1.166976 4 H s
131 -1.034662 8 H s 45 1.026451 2 C py
111 -0.953994 6 H s 101 -0.710458 5 H s
Vector 14 Occ=0.000000D+00 E=-3.656148D-03
MO Center= 3.7D-01, -3.0D-01, -1.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.154797 1 C s 43 -1.842213 2 C s
72 1.721460 3 C s 101 -0.936985 5 H s
45 0.749012 2 C py 46 -0.675735 2 C pz
121 -0.670446 7 H s 75 0.634384 3 C pz
44 0.532500 2 C px 111 -0.425894 6 H s
Vector 15 Occ=0.000000D+00 E= 1.529859D-02
MO Center= 5.0D-01, 4.1D-01, -1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.142278 1 C s 121 2.484058 7 H s
72 -2.169098 3 C s 141 1.675194 9 H s
43 -1.450651 2 C s 101 -1.430652 5 H s
45 -1.212092 2 C py 91 -0.929302 4 H s
131 -0.626733 8 H s 111 -0.543113 6 H s
Vector 16 Occ=0.000000D+00 E= 1.739914D-02
MO Center= 5.0D-01, -8.0D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.153554 3 C s 43 -2.502875 2 C s
131 -2.388198 8 H s 111 1.574654 6 H s
141 -1.407459 9 H s 121 1.145271 7 H s
15 0.491229 1 C px 74 -0.471478 3 C py
16 -0.330787 1 C py 44 0.330165 2 C px
Vector 17 Occ=0.000000D+00 E= 3.623567D-02
MO Center= -1.5D+00, 7.8D-01, 7.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.208072 2 C s 72 -5.552290 3 C s
91 -4.084361 4 H s 111 2.748496 6 H s
45 -1.809794 2 C py 17 1.738551 1 C pz
73 1.657199 3 C px 101 1.549453 5 H s
14 -1.342958 1 C s 131 0.826785 8 H s
Vector 18 Occ=0.000000D+00 E= 4.546874D-02
MO Center= 8.3D-01, -2.3D-01, 7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.908629 9 H s 121 -4.959149 7 H s
131 -4.841686 8 H s 43 4.807888 2 C s
73 -3.565004 3 C px 44 3.283457 2 C px
74 -2.922081 3 C py 72 -2.252353 3 C s
45 2.068355 2 C py 111 1.474100 6 H s
Vector 19 Occ=0.000000D+00 E= 5.480621D-02
MO Center= -8.4D-01, -6.6D-01, -7.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.533751 5 H s 131 -3.554130 8 H s
111 -3.376251 6 H s 43 -2.349325 2 C s
141 1.736089 9 H s 73 -1.645452 3 C px
16 1.595101 1 C py 44 1.341393 2 C px
72 1.327474 3 C s 14 1.117972 1 C s
Vector 20 Occ=0.000000D+00 E= 7.999738D-02
MO Center= -6.0D-01, -1.6D-02, -8.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.703970 1 C s 15 3.303541 1 C px
43 -3.182897 2 C s 44 2.916685 2 C px
91 2.602926 4 H s 121 -2.445631 7 H s
131 -1.970136 8 H s 17 -1.501672 1 C pz
74 -1.009714 3 C py 46 0.861016 2 C pz
Vector 21 Occ=0.000000D+00 E= 8.836165D-02
MO Center= 9.9D-02, -1.2D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.684784 2 C s 72 -8.243784 3 C s
45 -3.783443 2 C py 14 -2.810289 1 C s
101 2.659252 5 H s 16 2.509011 1 C py
74 -1.962266 3 C py 121 1.638776 7 H s
46 1.565588 2 C pz 73 1.519022 3 C px
Vector 22 Occ=0.000000D+00 E= 8.910760D-02
MO Center= 1.5D-01, -3.8D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.167392 2 C s 72 -16.497244 3 C s
14 -12.637845 1 C s 45 -7.692354 2 C py
121 5.903450 7 H s 73 5.195393 3 C px
15 -3.754984 1 C px 44 -3.694437 2 C px
16 3.012991 1 C py 111 -3.000937 6 H s
Vector 23 Occ=0.000000D+00 E= 1.032834D-01
MO Center= -4.6D-01, 1.1D+00, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.883204 2 C s 14 -12.559753 1 C s
72 -7.593328 3 C s 73 3.921814 3 C px
45 -3.765062 2 C py 141 -3.577342 9 H s
44 -3.545251 2 C px 15 -3.520146 1 C px
131 3.182450 8 H s 121 3.164470 7 H s
Vector 24 Occ=0.000000D+00 E= 1.146549D-01
MO Center= 2.6D-01, 1.3D-01, 7.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.407336 1 C s 43 -8.887834 2 C s
44 6.019263 2 C px 72 -3.724177 3 C s
73 -2.924041 3 C px 16 2.785690 1 C py
45 -2.158461 2 C py 15 1.992205 1 C px
141 1.769468 9 H s 46 1.727979 2 C pz
Vector 25 Occ=0.000000D+00 E= 1.229504D-01
MO Center= -8.6D-01, 4.5D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.747204 1 C s 111 -3.191764 6 H s
72 3.159002 3 C s 101 -3.136367 5 H s
44 2.990590 2 C px 141 -2.432442 9 H s
91 -2.335869 4 H s 43 -1.670413 2 C s
45 1.344265 2 C py 39 -1.330542 2 C s
Vector 26 Occ=0.000000D+00 E= 1.374494D-01
MO Center= 3.8D-01, 4.8D-01, -6.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.226215 1 C s 121 5.897852 7 H s
72 -4.883842 3 C s 45 -3.933268 2 C py
43 -3.416485 2 C s 101 -3.027014 5 H s
131 -2.490186 8 H s 74 -2.045355 3 C py
141 1.961069 9 H s 39 1.602687 2 C s
Vector 27 Occ=0.000000D+00 E= 1.383773D-01
MO Center= 2.7D-01, -1.5D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.825965 1 C s 72 -14.555617 3 C s
44 12.091992 2 C px 15 7.096208 1 C px
74 -6.827511 3 C py 43 -4.245254 2 C s
131 -3.599764 8 H s 46 3.502270 2 C pz
91 3.216600 4 H s 121 -2.971156 7 H s
Vector 28 Occ=0.000000D+00 E= 1.419594D-01
MO Center= 3.8D-01, -4.5D-01, -2.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.030218 3 C s 14 9.150195 1 C s
111 -4.400367 6 H s 141 3.958230 9 H s
44 3.587186 2 C px 131 2.816675 8 H s
91 2.642245 4 H s 17 -2.546621 1 C pz
73 -2.348780 3 C px 68 2.193471 3 C s
Vector 29 Occ=0.000000D+00 E= 1.462966D-01
MO Center= 4.2D-01, -9.2D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.576460 1 C s 44 12.806428 2 C px
72 -11.631356 3 C s 74 -7.859054 3 C py
131 -7.563608 8 H s 15 5.502498 1 C px
101 4.908550 5 H s 45 -4.653822 2 C py
16 3.744679 1 C py 111 -2.389916 6 H s
Vector 30 Occ=0.000000D+00 E= 1.593846D-01
MO Center= 6.1D-01, -1.7D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.877671 3 C s 14 -11.584158 1 C s
45 11.293621 2 C py 73 -10.994381 3 C px
141 9.351790 9 H s 121 -8.059116 7 H s
131 -7.182909 8 H s 15 -3.590445 1 C px
91 3.154429 4 H s 17 -2.317526 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.658094D-01
MO Center= 9.9D-02, 8.8D-02, 4.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.873060 3 C s 43 -38.305469 2 C s
44 -12.205941 2 C px 74 11.029216 3 C py
45 9.783227 2 C py 14 -6.868331 1 C s
91 5.333713 4 H s 101 -4.660405 5 H s
17 -4.543155 1 C pz 131 3.381800 8 H s
Vector 32 Occ=0.000000D+00 E= 1.822602D-01
MO Center= -9.3D-01, 2.3D-01, -7.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.244582 3 C s 45 5.425569 2 C py
101 -4.995169 5 H s 121 -4.153197 7 H s
131 3.951320 8 H s 43 -3.716915 2 C s
111 3.335787 6 H s 74 3.315323 3 C py
16 -3.000728 1 C py 110 -2.290759 6 H s
Vector 33 Occ=0.000000D+00 E= 2.070916D-01
MO Center= -1.3D-01, -3.1D-01, 8.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.961502 3 C s 14 21.227122 1 C s
44 13.091234 2 C px 45 -7.878246 2 C py
74 -7.514690 3 C py 15 6.349241 1 C px
43 3.692061 2 C s 68 3.489020 3 C s
130 -2.666516 8 H s 73 2.600560 3 C px
Vector 34 Occ=0.000000D+00 E= 2.127729D-01
MO Center= 3.8D-02, 4.7D-01, -8.3D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.142087 1 C s 73 3.914199 3 C px
141 -3.347981 9 H s 43 -3.172292 2 C s
120 -2.988252 7 H s 15 2.433503 1 C px
39 2.342623 2 C s 140 -2.330071 9 H s
44 2.141827 2 C px 45 2.061256 2 C py
Vector 35 Occ=0.000000D+00 E= 2.173094D-01
MO Center= 2.8D-01, -7.0D-02, 2.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.958393 2 C s 72 -47.035622 3 C s
14 -30.503656 1 C s 45 -15.117653 2 C py
15 -7.923895 1 C px 73 7.944201 3 C px
44 -6.095207 2 C px 74 -5.943119 3 C py
121 5.701988 7 H s 39 -3.447618 2 C s
Vector 36 Occ=0.000000D+00 E= 2.576870D-01
MO Center= -4.4D-01, 2.4D-01, 7.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.336061 1 C s 44 15.474483 2 C px
43 -11.403772 2 C s 72 -9.496193 3 C s
15 7.488732 1 C px 74 -6.382056 3 C py
121 -6.005561 7 H s 73 -5.398738 3 C px
131 -5.361912 8 H s 141 4.869562 9 H s
Vector 37 Occ=0.000000D+00 E= 2.860800D-01
MO Center= -1.0D+00, 2.7D-01, -2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.216649 1 C s 10 8.228309 1 C s
43 -8.086556 2 C s 72 -7.413524 3 C s
73 7.079447 3 C px 45 -6.637291 2 C py
39 -5.983714 2 C s 121 5.435571 7 H s
90 -5.189829 4 H s 141 -4.951894 9 H s
Vector 38 Occ=0.000000D+00 E= 3.469677D-01
MO Center= 3.0D-01, -1.6D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.545016 1 C s 43 -14.917221 2 C s
44 13.855261 2 C px 73 -12.104589 3 C px
45 9.585510 2 C py 72 7.780287 3 C s
131 -7.558239 8 H s 121 -7.292367 7 H s
141 7.038633 9 H s 74 -6.714034 3 C py
Vector 39 Occ=0.000000D+00 E= 3.653812D-01
MO Center= 4.0D-01, -4.8D-01, -7.7D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.533824 3 C s 68 -9.157145 3 C s
39 7.952405 2 C s 14 -7.129284 1 C s
44 -6.319773 2 C px 43 -6.241203 2 C s
74 5.048026 3 C py 41 -4.296435 2 C py
70 -3.960902 3 C py 45 3.522835 2 C py
Vector 40 Occ=0.000000D+00 E= 4.081204D-01
MO Center= 1.0D-01, 1.2D-01, 1.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.445900 2 C s 72 -8.112780 3 C s
68 -6.077708 3 C s 45 -5.386890 2 C py
14 -4.779683 1 C s 121 2.939612 7 H s
73 2.359168 3 C px 64 2.342399 3 C s
44 -2.124976 2 C px 10 1.906646 1 C s
Vector 41 Occ=0.000000D+00 E= 4.298112D-01
MO Center= -2.9D-01, 9.8D-02, -1.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.150523 2 C s 14 -8.629119 1 C s
39 -5.613285 2 C s 73 -4.186077 3 C px
10 -3.771435 1 C s 141 3.650952 9 H s
35 2.566307 2 C s 121 -2.468524 7 H s
130 -2.475181 8 H s 90 2.164725 4 H s
Vector 42 Occ=0.000000D+00 E= 4.400357D-01
MO Center= 1.2D-02, 2.1D-01, 2.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.518477 3 C s 43 -11.298575 2 C s
14 6.650639 1 C s 10 5.796445 1 C s
45 4.966274 2 C py 74 3.500345 3 C py
121 -3.009629 7 H s 110 -2.832053 6 H s
39 -2.768619 2 C s 120 -2.774943 7 H s
Vector 43 Occ=0.000000D+00 E= 4.588799D-01
MO Center= -8.5D-01, 3.3D-01, -7.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.318432 2 C s 72 -10.781302 3 C s
45 -5.565037 2 C py 68 -4.194658 3 C s
74 -3.565661 3 C py 101 3.371153 5 H s
44 3.209492 2 C px 16 3.056570 1 C py
17 2.901039 1 C pz 131 -2.369528 8 H s
Vector 44 Occ=0.000000D+00 E= 4.772639D-01
MO Center= -3.2D-01, 8.8D-02, 6.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.472231 2 C s 39 -3.673320 2 C s
16 -2.770906 1 C py 111 2.220979 6 H s
73 2.173867 3 C px 141 -1.786740 9 H s
17 1.564508 1 C pz 120 -1.556704 7 H s
121 -1.541464 7 H s 140 -1.427126 9 H s
Vector 45 Occ=0.000000D+00 E= 5.044886D-01
MO Center= 3.2D-01, -4.0D-01, 1.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.373815 3 C s 43 21.408566 2 C s
10 -8.645544 1 C s 45 -7.040550 2 C py
14 -5.327258 1 C s 73 2.955825 3 C px
39 2.848358 2 C s 6 2.484702 1 C s
121 2.398131 7 H s 140 2.287176 9 H s
Vector 46 Occ=0.000000D+00 E= 5.226895D-01
MO Center= -1.5D-01, -2.8D-02, 1.5D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.684071 1 C s 14 5.441013 1 C s
39 -4.359623 2 C s 43 -3.374134 2 C s
6 -3.312331 1 C s 45 -3.180995 2 C py
120 2.932478 7 H s 90 -2.408088 4 H s
130 -2.373121 8 H s 72 -2.275752 3 C s
Vector 47 Occ=0.000000D+00 E= 5.282103D-01
MO Center= 5.3D-01, 1.5D-01, -3.4D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.616523 2 C s 72 -4.473964 3 C s
68 2.149887 3 C s 14 -1.907899 1 C s
13 1.520257 1 C pz 110 1.510830 6 H s
120 -1.325871 7 H s 64 -1.131337 3 C s
90 -1.025281 4 H s 10 -0.947676 1 C s
Vector 48 Occ=0.000000D+00 E= 5.393391D-01
MO Center= 4.3D-01, -6.6D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.842581 3 C s 68 -11.263499 3 C s
39 7.855313 2 C s 43 -7.773006 2 C s
10 -6.387019 1 C s 64 3.888994 3 C s
14 -3.261730 1 C s 44 -3.274488 2 C px
35 -2.899914 2 C s 121 2.457564 7 H s
Vector 49 Occ=0.000000D+00 E= 5.496663D-01
MO Center= -4.1D-01, 1.9D-01, 1.4D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.926110 1 C s 43 6.796148 2 C s
68 -5.053303 3 C s 72 -4.950681 3 C s
6 -3.219442 1 C s 140 2.987249 9 H s
90 -2.400864 4 H s 110 -2.098567 6 H s
39 -2.042649 2 C s 24 -2.006152 1 C dxx
Vector 50 Occ=0.000000D+00 E= 5.597793D-01
MO Center= 3.0D-01, 4.6D-01, 2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.311542 2 C s 14 -7.553285 1 C s
39 -7.553135 2 C s 72 -4.285202 3 C s
10 -3.780725 1 C s 44 -3.033579 2 C px
120 2.748352 7 H s 73 2.382755 3 C px
15 -2.264236 1 C px 131 2.231057 8 H s
Vector 51 Occ=0.000000D+00 E= 5.679001D-01
MO Center= -4.5D-01, 2.7D-01, -4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.850878 1 C s 68 7.211372 3 C s
72 -6.133101 3 C s 44 5.357690 2 C px
110 -3.113400 6 H s 111 2.980232 6 H s
39 -2.552140 2 C s 12 2.445912 1 C py
121 -2.200916 7 H s 74 -2.133719 3 C py
Vector 52 Occ=0.000000D+00 E= 5.790203D-01
MO Center= -8.9D-01, -3.9D-01, -3.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.641097 2 C s 72 -9.601017 3 C s
10 -7.529284 1 C s 100 3.912598 5 H s
14 -3.661272 1 C s 68 3.565031 3 C s
45 -2.930831 2 C py 101 -2.843554 5 H s
39 -2.735393 2 C s 13 2.474534 1 C pz
Vector 53 Occ=0.000000D+00 E= 5.984298D-01
MO Center= -1.8D-01, 6.0D-02, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.798597 2 C s 39 -12.264565 2 C s
72 -10.714083 3 C s 14 -8.041690 1 C s
10 6.501058 1 C s 44 -4.604165 2 C px
15 -3.766560 1 C px 45 -3.470475 2 C py
11 3.214868 1 C px 68 3.063944 3 C s
Vector 54 Occ=0.000000D+00 E= 6.023817D-01
MO Center= 3.2D-01, 3.2D-02, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.344463 2 C s 39 -8.241399 2 C s
72 -7.239491 3 C s 10 5.376451 1 C s
45 -3.365332 2 C py 44 -2.788124 2 C px
14 -2.440392 1 C s 15 -2.246105 1 C px
111 -2.178458 6 H s 121 2.133552 7 H s
Vector 55 Occ=0.000000D+00 E= 6.458381D-01
MO Center= 3.5D-01, -1.5D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.917881 1 C s 39 -4.894833 2 C s
43 3.673926 2 C s 72 -3.366198 3 C s
90 -2.541971 4 H s 6 -1.924151 1 C s
14 1.881432 1 C s 13 1.761988 1 C pz
35 1.502816 2 C s 40 1.455345 2 C px
Vector 56 Occ=0.000000D+00 E= 6.768551D-01
MO Center= 2.7D-01, 3.2D-02, -8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.632298 1 C s 43 -8.073130 2 C s
39 5.341270 2 C s 10 -5.071863 1 C s
72 2.586872 3 C s 44 2.349792 2 C px
15 1.619281 1 C px 6 1.516180 1 C s
11 -1.190366 1 C px 68 -1.186802 3 C s
Vector 57 Occ=0.000000D+00 E= 6.878536D-01
MO Center= 9.4D-01, -2.6D-01, 8.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.225404 1 C s 43 -10.630845 2 C s
44 10.060057 2 C px 73 -9.550481 3 C px
45 8.036470 2 C py 72 6.901262 3 C s
120 -6.264316 7 H s 130 -5.978579 8 H s
121 -5.658017 7 H s 10 5.413566 1 C s
Vector 58 Occ=0.000000D+00 E= 7.017692D-01
MO Center= -7.7D-01, 1.5D-01, 3.6D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.346412 1 C s 43 -13.684884 2 C s
10 -7.364826 1 C s 44 6.633337 2 C px
39 5.196647 2 C s 15 4.809846 1 C px
40 -3.531016 2 C px 11 -3.501197 1 C px
100 -2.939349 5 H s 90 -2.890867 4 H s
Vector 59 Occ=0.000000D+00 E= 7.222065D-01
MO Center= 7.6D-01, -2.1D-01, 5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.611401 3 C s 43 -19.566248 2 C s
68 -15.334392 3 C s 39 14.611222 2 C s
41 -6.400480 2 C py 70 -6.313582 3 C py
74 6.336307 3 C py 45 6.137086 2 C py
44 -5.986026 2 C px 40 5.181329 2 C px
Vector 60 Occ=0.000000D+00 E= 7.800472D-01
MO Center= 1.9D-01, -1.5D-01, -6.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 -3.348407 2 C px 69 3.361744 3 C px
39 3.244742 2 C s 73 -2.524284 3 C px
41 -2.243335 2 C py 44 2.232113 2 C px
141 2.184018 9 H s 131 -2.107927 8 H s
121 -2.038109 7 H s 139 -1.882033 9 H s
Vector 61 Occ=0.000000D+00 E= 8.099230D-01
MO Center= -3.8D-01, 4.7D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.950972 1 C s 68 4.041266 3 C s
43 -3.856499 2 C s 41 3.693465 2 C py
72 -2.793893 3 C s 10 -2.539566 1 C s
45 -2.246798 2 C py 12 -1.847942 1 C py
119 -1.797341 7 H s 121 1.614514 7 H s
Vector 62 Occ=0.000000D+00 E= 8.745804D-01
MO Center= -8.6D-01, 1.4D-01, -9.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.868690 3 C px 39 1.779407 2 C s
40 1.763436 2 C px 14 1.573993 1 C s
72 -1.539785 3 C s 41 1.373007 2 C py
70 -1.074112 3 C py 129 -0.869737 8 H s
119 -0.841185 7 H s 120 -0.815680 7 H s
Vector 63 Occ=0.000000D+00 E= 9.175694D-01
MO Center= 1.1D+00, -1.0D+00, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.690119 1 C s 69 3.430086 3 C px
39 2.529843 2 C s 43 -2.208796 2 C s
40 -2.177996 2 C px 44 2.055990 2 C px
70 1.953693 3 C py 139 -1.643499 9 H s
73 -1.600550 3 C px 129 1.517763 8 H s
Vector 64 Occ=0.000000D+00 E= 9.408392D-01
MO Center= 8.5D-03, -2.7D-02, 5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.849784 2 C s 10 -8.635321 1 C s
40 -4.796867 2 C px 72 -4.407206 3 C s
14 3.328900 1 C s 11 -3.239756 1 C px
41 -3.158661 2 C py 69 2.697523 3 C px
68 -2.305464 3 C s 35 -2.160024 2 C s
Vector 65 Occ=0.000000D+00 E= 9.534890D-01
MO Center= -2.4D-01, 9.4D-02, 6.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.713739 1 C s 68 -2.664396 3 C s
40 1.729757 2 C px 41 -1.592865 2 C py
72 1.593533 3 C s 42 1.492547 2 C pz
14 -1.263141 1 C s 39 -1.141445 2 C s
11 0.887943 1 C px 43 0.835587 2 C s
Vector 66 Occ=0.000000D+00 E= 9.782018D-01
MO Center= 2.3D-01, 3.4D-01, 1.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.955657 1 C s 43 -2.474399 2 C s
40 -2.252877 2 C px 68 1.497648 3 C s
109 1.460481 6 H s 44 1.409801 2 C px
28 1.267927 1 C dyz 11 -1.080273 1 C px
27 -0.982108 1 C dyy 6 -0.956925 1 C s
Vector 67 Occ=0.000000D+00 E= 1.012887D+00
MO Center= 7.9D-01, -7.2D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.728552 2 C s 10 -2.899401 1 C s
41 -1.756766 2 C py 71 1.483857 3 C pz
14 1.210259 1 C s 137 -1.208718 8 H pz
42 -1.069498 2 C pz 35 -0.993490 2 C s
12 0.984011 1 C py 68 -0.982192 3 C s
Vector 68 Occ=0.000000D+00 E= 1.037215D+00
MO Center= -7.3D-02, 5.3D-02, -4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.502879 3 C s 39 5.097991 2 C s
43 -4.833210 2 C s 41 -3.741766 2 C py
68 -2.995088 3 C s 40 2.436278 2 C px
45 2.103986 2 C py 35 -1.920690 2 C s
12 1.844032 1 C py 109 -1.453640 6 H s
Vector 69 Occ=0.000000D+00 E= 1.089822D+00
MO Center= -6.1D-01, 9.1D-02, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.360447 2 C s 14 -5.506811 1 C s
68 -5.441700 3 C s 72 -5.458466 3 C s
45 -2.976304 2 C py 12 -2.043439 1 C py
35 1.837007 2 C s 70 -1.804378 3 C py
99 -1.609259 5 H s 10 -1.582909 1 C s
Vector 70 Occ=0.000000D+00 E= 1.109287D+00
MO Center= -9.5D-02, -5.4D-02, -6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.822132 2 C s 10 -4.117393 1 C s
35 -2.242125 2 C s 43 -2.178009 2 C s
68 1.725760 3 C s 41 -1.641424 2 C py
13 1.598995 1 C pz 58 -1.441838 2 C dzz
40 -1.335642 2 C px 87 -1.333925 3 C dzz
Vector 71 Occ=0.000000D+00 E= 1.142040D+00
MO Center= -1.9D-01, -1.0D-01, -1.6D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.895473 3 C s 13 -2.562457 1 C pz
14 -2.437555 1 C s 41 -2.396328 2 C py
70 -2.294924 3 C py 45 2.205565 2 C py
40 2.106044 2 C px 10 1.900315 1 C s
42 1.626875 2 C pz 64 -1.579664 3 C s
Vector 72 Occ=0.000000D+00 E= 1.164821D+00
MO Center= -5.5D-01, 1.3D-01, -1.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.931141 2 C s 14 5.860394 1 C s
12 -3.168931 1 C py 41 2.871493 2 C py
44 2.531343 2 C px 72 2.508032 3 C s
13 -2.282724 1 C pz 70 1.922440 3 C py
99 -1.930896 5 H s 35 -1.789522 2 C s
Vector 73 Occ=0.000000D+00 E= 1.186035D+00
MO Center= -2.3D-01, 9.0D-02, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.502126 1 C s 68 5.504878 3 C s
39 -3.820423 2 C s 43 -3.834778 2 C s
72 3.088070 3 C s 40 3.015954 2 C px
64 -2.674260 3 C s 12 -2.152235 1 C py
82 -1.959610 3 C dxx 45 1.872407 2 C py
Vector 74 Occ=0.000000D+00 E= 1.200037D+00
MO Center= -9.0D-01, 2.2D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.952373 1 C s 68 -4.900195 3 C s
11 4.157677 1 C px 72 3.880592 3 C s
43 -3.732373 2 C s 64 3.266866 3 C s
35 -3.099878 2 C s 56 -2.589702 2 C dyy
82 2.228993 3 C dxx 85 2.132038 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.222855D+00
MO Center= 5.8D-02, 5.7D-02, 6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.840413 1 C s 68 -4.863251 3 C s
43 3.162372 2 C s 69 2.137654 3 C px
6 -2.043077 1 C s 26 1.746178 1 C dxz
41 -1.656325 2 C py 29 -1.529496 1 C dzz
90 -1.507003 4 H s 140 -1.509020 9 H s
Vector 76 Occ=0.000000D+00 E= 1.284846D+00
MO Center= 5.6D-01, 2.0D-02, 1.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.863350 3 C s 83 -1.689126 3 C dxy
130 -1.580643 8 H s 53 -1.496289 2 C dxx
85 -1.427619 3 C dyy 64 -1.405097 3 C s
72 -1.378602 3 C s 35 -1.345199 2 C s
129 1.332742 8 H s 74 -1.212646 3 C py
Vector 77 Occ=0.000000D+00 E= 1.308425D+00
MO Center= -2.5D-01, 1.4D-02, 2.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.501903 3 C s 10 -10.732255 1 C s
72 -9.719930 3 C s 43 7.216474 2 C s
40 -6.354019 2 C px 70 4.583883 3 C py
39 -4.339740 2 C s 41 3.772339 2 C py
11 -3.276609 1 C px 29 2.763945 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.320720D+00
MO Center= -3.3D-01, 3.9D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.660234 1 C s 40 4.526591 2 C px
68 -2.461186 3 C s 72 1.786322 3 C s
70 -1.589248 3 C py 27 -1.520351 1 C dyy
41 -1.519375 2 C py 43 -1.526368 2 C s
14 -1.465949 1 C s 86 1.343500 3 C dyz
Vector 79 Occ=0.000000D+00 E= 1.371166D+00
MO Center= -3.6D-01, 2.6D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.633257 2 C s 43 -5.306594 2 C s
72 3.642596 3 C s 10 -2.732980 1 C s
110 1.787977 6 H s 54 -1.699386 2 C dxy
41 -1.599041 2 C py 69 1.576868 3 C px
57 1.558704 2 C dyz 82 -1.554762 3 C dxx
Vector 80 Occ=0.000000D+00 E= 1.388604D+00
MO Center= -1.7D-01, 1.8D-01, -2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.698863 2 C s 43 -12.828591 2 C s
72 9.374205 3 C s 68 -9.087265 3 C s
41 -3.715818 2 C py 35 -3.493867 2 C s
58 -3.055258 2 C dzz 24 -2.903434 1 C dxx
56 -2.741563 2 C dyy 6 -2.710811 1 C s
Vector 81 Occ=0.000000D+00 E= 1.402081D+00
MO Center= -5.4D-01, 2.0D-01, 8.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.612596 3 C s 43 -4.893208 2 C s
68 -3.174978 3 C s 45 2.367345 2 C py
13 -1.939887 1 C pz 70 -1.910310 3 C py
83 1.828842 3 C dxy 99 -1.803328 5 H s
40 1.656008 2 C px 74 1.625050 3 C py
Vector 82 Occ=0.000000D+00 E= 1.419682D+00
MO Center= 2.9D-01, 9.1D-02, 2.2D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.214647 2 C s 39 5.871291 2 C s
72 4.952680 3 C s 10 -4.104168 1 C s
109 -1.959406 6 H s 140 -1.920758 9 H s
27 1.894065 1 C dyy 129 1.878164 8 H s
139 -1.766227 9 H s 13 -1.694905 1 C pz
Vector 83 Occ=0.000000D+00 E= 1.441865D+00
MO Center= -6.4D-01, 8.6D-02, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.831798 2 C s 10 5.722968 1 C s
72 -4.548613 3 C s 68 4.367969 3 C s
43 3.868224 2 C s 28 3.567449 1 C dyz
29 -3.085086 1 C dzz 6 -2.767088 1 C s
99 -2.692465 5 H s 109 2.684433 6 H s
Vector 84 Occ=0.000000D+00 E= 1.449260D+00
MO Center= 5.7D-03, 1.0D-01, -1.9D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.520420 2 C s 10 5.367884 1 C s
41 3.708958 2 C py 44 3.520580 2 C px
68 3.528279 3 C s 29 -3.078177 1 C dzz
69 -2.765066 3 C px 43 2.629064 2 C s
74 -2.614124 3 C py 70 2.568608 3 C py
Vector 85 Occ=0.000000D+00 E= 1.481084D+00
MO Center= 4.0D-01, -3.0D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.616033 3 C s 10 9.188714 1 C s
39 -7.687876 2 C s 72 -6.377488 3 C s
85 -4.693295 3 C dyy 64 -4.283465 3 C s
35 3.818711 2 C s 6 -3.505647 1 C s
82 -3.092939 3 C dxx 43 2.936620 2 C s
Vector 86 Occ=0.000000D+00 E= 1.507961D+00
MO Center= 5.4D-01, -9.7D-01, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.781221 1 C s 68 7.767466 3 C s
44 5.918896 2 C px 43 -4.668120 2 C s
39 -3.941614 2 C s 130 -3.917280 8 H s
73 -2.986140 3 C px 129 -2.910019 8 H s
121 -2.733671 7 H s 74 -2.640568 3 C py
Vector 87 Occ=0.000000D+00 E= 1.517873D+00
MO Center= 2.2D-02, 2.0D-01, 1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.488565 2 C s 26 -3.589704 1 C dxz
89 -3.157183 4 H s 14 2.942885 1 C s
43 -2.472569 2 C s 120 -2.000567 7 H s
44 1.907971 2 C px 55 -1.880070 2 C dxz
68 -1.846556 3 C s 97 1.853086 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.536259D+00
MO Center= -1.5D-01, 2.1D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.554346 2 C s 14 11.593852 1 C s
39 8.710829 2 C s 10 6.453465 1 C s
72 5.678155 3 C s 44 4.919194 2 C px
73 -3.947639 3 C px 45 3.919002 2 C py
68 -3.101160 3 C s 120 -3.062583 7 H s
Vector 89 Occ=0.000000D+00 E= 1.545029D+00
MO Center= -2.1D-01, -1.9D-01, 6.0D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.794931 1 C s 39 -4.794916 2 C s
14 4.272098 1 C s 73 2.513671 3 C px
83 -2.514195 3 C dxy 100 -2.476061 5 H s
90 -2.325553 4 H s 70 2.295473 3 C py
45 -2.239992 2 C py 129 2.116187 8 H s
Vector 90 Occ=0.000000D+00 E= 1.594398D+00
MO Center= -5.3D-01, 9.7D-02, -4.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.170755 1 C s 14 6.001164 1 C s
10 -5.720026 1 C s 39 4.337406 2 C s
27 4.300465 1 C dyy 109 -4.082650 6 H s
29 3.521776 1 C dzz 68 -2.785682 3 C s
139 2.751791 9 H s 24 2.663310 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.702714D+00
MO Center= -3.6D-01, 4.1D-01, 1.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.241426 1 C s 54 4.959868 2 C dxy
10 -4.424013 1 C s 6 3.940956 1 C s
25 3.946151 1 C dxy 27 3.338660 1 C dyy
68 3.279007 3 C s 99 -3.172562 5 H s
56 -2.774148 2 C dyy 72 -2.735058 3 C s
Vector 92 Occ=0.000000D+00 E= 1.871195D+00
MO Center= 1.6D-01, -5.7D-02, 5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.205668 7 H s 56 -7.425311 2 C dyy
82 6.862980 3 C dxx 139 -6.623594 9 H s
54 -6.008264 2 C dxy 10 -5.459008 1 C s
35 -4.317138 2 C s 39 3.639569 2 C s
64 3.140657 3 C s 68 -2.657955 3 C s
Vector 93 Occ=0.000000D+00 E= 1.978542D+00
MO Center= 4.7D-01, -2.9D-02, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.631998 2 C dxx 129 6.467444 8 H s
64 -6.383346 3 C s 43 6.017173 2 C s
85 -5.971299 3 C dyy 6 -5.638338 1 C s
14 -5.368549 1 C s 10 5.283132 1 C s
82 -5.104909 3 C dxx 35 4.612548 2 C s
Vector 94 Occ=0.000000D+00 E= 2.625035D+00
MO Center= -9.1D-01, 4.9D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.518002 2 C s 72 -4.247972 3 C s
109 -3.548324 6 H s 14 -1.744598 1 C s
12 1.637999 1 C py 45 -1.392249 2 C py
119 1.347416 7 H s 99 1.250594 5 H s
89 1.226030 4 H s 108 1.192977 6 H s
Vector 95 Occ=0.000000D+00 E= 2.649737D+00
MO Center= -1.1D+00, -5.4D-02, -7.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.213930 2 C s 99 3.060963 5 H s
68 -3.032204 3 C s 43 -2.772266 2 C s
89 -2.395410 4 H s 72 2.334364 3 C s
10 -2.261142 1 C s 139 -2.024258 9 H s
82 1.944951 3 C dxx 56 -1.847680 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.745357D+00
MO Center= 4.9D-01, -2.4D-01, 9.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.161535 7 H s 129 -3.875127 8 H s
10 -2.528829 1 C s 39 2.433467 2 C s
35 -2.111845 2 C s 64 1.967290 3 C s
56 -1.927846 2 C dyy 14 1.768550 1 C s
82 1.407906 3 C dxx 41 -1.327689 2 C py
Vector 97 Occ=0.000000D+00 E= 2.764480D+00
MO Center= 4.3D-01, 9.8D-03, 1.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.344334 6 H s 43 1.321651 2 C s
38 -1.143332 2 C pz 72 -1.024499 3 C s
67 -1.000868 3 C pz 14 -0.934103 1 C s
34 0.912943 2 C pz 26 0.846755 1 C dxz
68 -0.847295 3 C s 63 0.817409 3 C pz
Vector 98 Occ=0.000000D+00 E= 2.821115D+00
MO Center= 9.7D-01, -1.7D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.564943 3 C s 139 4.263451 9 H s
43 -3.592125 2 C s 45 2.538345 2 C py
119 2.515483 7 H s 68 -2.439177 3 C s
39 2.207747 2 C s 41 -2.092377 2 C py
129 1.924992 8 H s 64 -1.811137 3 C s
Vector 99 Occ=0.000000D+00 E= 2.891985D+00
MO Center= 6.4D-01, -3.3D-01, 5.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.483656 3 C s 43 1.411769 2 C s
99 -1.303825 5 H s 67 1.241039 3 C pz
38 -1.221262 2 C pz 139 -1.006657 9 H s
63 -0.862210 3 C pz 34 0.826626 2 C pz
12 -0.752444 1 C py 129 -0.721860 8 H s
Vector 100 Occ=0.000000D+00 E= 2.967688D+00
MO Center= 4.5D-01, -1.2D-01, 6.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.281318 2 C s 69 3.164011 3 C px
119 2.873933 7 H s 41 -2.858883 2 C py
139 -2.774319 9 H s 68 -2.323579 3 C s
35 -2.172512 2 C s 99 -2.144070 5 H s
6 2.133304 1 C s 53 -1.841061 2 C dxx
Vector 101 Occ=0.000000D+00 E= 3.013190D+00
MO Center= -7.1D-01, 5.2D-02, -3.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.581530 1 C s 109 4.276008 6 H s
89 4.188858 4 H s 6 -4.140196 1 C s
129 3.975258 8 H s 43 -3.894036 2 C s
64 -3.802551 3 C s 99 3.575109 5 H s
82 -2.670327 3 C dxx 139 2.505884 9 H s
Vector 102 Occ=0.000000D+00 E= 3.104626D+00
MO Center= -2.6D-02, -1.1D-02, -7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.032450 5 H s 12 1.563574 1 C py
139 1.063619 9 H s 109 -1.049088 6 H s
119 -1.031386 7 H s 64 -1.026035 3 C s
54 0.994031 2 C dxy 35 0.933090 2 C s
82 -0.923656 3 C dxx 51 0.895025 2 C dyz
Vector 103 Occ=0.000000D+00 E= 3.156094D+00
MO Center= 1.7D-01, -9.1D-02, 4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.101780 1 C s 119 -2.010824 7 H s
53 1.907442 2 C dxx 40 1.868333 2 C px
35 1.804021 2 C s 85 -1.685533 3 C dyy
70 -1.596907 3 C py 36 1.176474 2 C px
39 -1.114426 2 C s 89 -1.046321 4 H s
Vector 104 Occ=0.000000D+00 E= 3.157022D+00
MO Center= -3.1D-01, 9.5D-03, 1.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.342077 2 C s 72 -1.895208 3 C s
89 1.570180 4 H s 39 -1.521977 2 C s
10 1.376869 1 C s 109 -1.277431 6 H s
13 -1.178510 1 C pz 40 1.040716 2 C px
99 -0.940271 5 H s 26 0.884745 1 C dxz
Vector 105 Occ=0.000000D+00 E= 3.168748D+00
MO Center= 4.6D-01, -3.7D-01, 7.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.033500 4 H s 26 1.250929 1 C dxz
13 -1.168281 1 C pz 43 -1.038217 2 C s
72 0.992207 3 C s 80 0.989046 3 C dyz
10 -0.952776 1 C s 139 0.888874 9 H s
78 0.869006 3 C dxz 64 -0.831638 3 C s
Vector 106 Occ=0.000000D+00 E= 3.194039D+00
MO Center= 1.8D-01, 2.2D-02, 3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.702256 3 C s 10 2.654864 1 C s
119 -2.407665 7 H s 64 -2.158024 3 C s
40 1.924948 2 C px 139 1.672996 9 H s
69 -1.626726 3 C px 109 -1.586798 6 H s
41 1.333587 2 C py 82 -1.314741 3 C dxx
Vector 107 Occ=0.000000D+00 E= 3.225538D+00
MO Center= -4.0D-01, 1.6D-02, -7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.283834 3 C s 99 1.707708 5 H s
25 -1.319077 1 C dxy 43 -1.286771 2 C s
41 1.231128 2 C py 28 -1.127004 1 C dyz
14 1.114437 1 C s 83 -1.062042 3 C dxy
69 -1.005461 3 C px 39 -0.939245 2 C s
Vector 108 Occ=0.000000D+00 E= 3.289006D+00
MO Center= -7.3D-03, 4.4D-02, 2.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.785320 2 C px 68 1.677296 3 C s
10 1.503560 1 C s 69 -1.405012 3 C px
119 -1.317399 7 H s 83 -1.226497 3 C dxy
43 -1.113444 2 C s 41 1.080730 2 C py
85 -0.915461 3 C dyy 11 0.891003 1 C px
Vector 109 Occ=0.000000D+00 E= 3.380853D+00
MO Center= 4.3D-01, 2.7D-01, 2.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.245471 1 C s 39 -2.939224 2 C s
40 2.811679 2 C px 85 -1.909587 3 C dyy
129 1.709979 8 H s 120 -1.613758 7 H s
35 1.559092 2 C s 53 1.558973 2 C dxx
45 1.481597 2 C py 72 1.485553 3 C s
Vector 110 Occ=0.000000D+00 E= 3.404716D+00
MO Center= -6.0D-02, -1.5D-01, 1.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.159478 1 C s 72 4.474601 3 C s
40 3.675682 2 C px 43 -3.472985 2 C s
68 -2.642491 3 C s 11 2.366557 1 C px
70 -1.528222 3 C py 6 -1.466176 1 C s
45 1.471206 2 C py 27 -1.455012 1 C dyy
Vector 111 Occ=0.000000D+00 E= 3.425676D+00
MO Center= 4.8D-02, 4.1D-02, 1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.381477 3 C s 72 -3.566987 3 C s
10 -3.214466 1 C s 43 2.076435 2 C s
44 2.002221 2 C px 41 1.858704 2 C py
11 -1.829663 1 C px 6 1.698139 1 C s
109 -1.678264 6 H s 40 -1.619174 2 C px
Vector 112 Occ=0.000000D+00 E= 3.493553D+00
MO Center= -1.2D-01, -8.7D-02, -3.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.935469 9 H s 64 -1.885529 3 C s
65 -1.696013 3 C px 25 1.634466 1 C dxy
82 -1.634404 3 C dxx 145 -1.567419 9 H px
39 1.465155 2 C s 68 -1.306671 3 C s
41 -1.288995 2 C py 129 1.150694 8 H s
Vector 113 Occ=0.000000D+00 E= 3.520813D+00
MO Center= -3.2D-01, 1.4D-01, -5.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.190425 5 H s 13 2.076453 1 C pz
109 2.076817 6 H s 43 1.874954 2 C s
72 -1.875298 3 C s 129 -1.825940 8 H s
27 -1.738643 1 C dyy 9 1.695579 1 C pz
6 -1.455763 1 C s 55 1.379469 2 C dxz
Vector 114 Occ=0.000000D+00 E= 3.559922D+00
MO Center= -4.1D-01, 1.3D-01, -1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.307953 3 C s 99 -2.249229 5 H s
39 -2.058399 2 C s 9 -1.697474 1 C pz
89 1.675162 4 H s 26 1.647244 1 C dxz
8 -1.451163 1 C py 12 -1.406079 1 C py
64 -1.204526 3 C s 129 1.187458 8 H s
Vector 115 Occ=0.000000D+00 E= 3.599183D+00
MO Center= 2.3D-02, -6.0D-02, 3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.846532 4 H s 39 2.540708 2 C s
43 -2.356395 2 C s 129 -2.111035 8 H s
9 -2.046268 1 C pz 66 -1.936645 3 C py
119 -1.685608 7 H s 13 -1.475404 1 C pz
35 1.396781 2 C s 83 1.392677 3 C dxy
Vector 116 Occ=0.000000D+00 E= 3.629377D+00
MO Center= -6.7D-01, 3.1D-01, -7.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.264153 6 H s 8 -2.643582 1 C py
12 -2.462928 1 C py 28 2.440995 1 C dyz
14 2.252581 1 C s 99 -2.191549 5 H s
39 1.967374 2 C s 53 1.597378 2 C dxx
44 1.341390 2 C px 11 -1.249151 1 C px
Vector 117 Occ=0.000000D+00 E= 3.663338D+00
MO Center= -8.4D-02, 5.8D-03, -6.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.680461 8 H s 64 4.474426 3 C s
85 3.807137 3 C dyy 43 3.682110 2 C s
53 -3.388347 2 C dxx 39 -3.337842 2 C s
139 -3.063998 9 H s 119 2.997257 7 H s
14 -2.982002 1 C s 82 2.919646 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.674543D+00
MO Center= 4.0D-01, -1.0D-01, 4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.801084 3 C s 99 -1.739402 5 H s
139 -1.624342 9 H s 39 -1.565560 2 C s
82 1.447243 3 C dxx 43 1.397723 2 C s
129 -1.114835 8 H s 53 -1.045287 2 C dxx
72 -1.028119 3 C s 86 -1.024439 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.737611D+00
MO Center= -3.5D-01, 1.9D-01, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.987698 2 C dxy 119 -2.647173 7 H s
25 2.027029 1 C dxy 37 1.938555 2 C py
12 1.227684 1 C py 83 -1.089167 3 C dxy
56 1.070320 2 C dyy 72 -1.054836 3 C s
139 -1.046175 9 H s 57 0.996796 2 C dyz
Vector 120 Occ=0.000000D+00 E= 3.776802D+00
MO Center= 1.7D-01, -6.8D-02, 3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.542584 2 C dxy 68 3.047751 3 C s
83 -2.976166 3 C dxy 41 2.644440 2 C py
14 2.621948 1 C s 139 2.412648 9 H s
44 2.277786 2 C px 70 2.227375 3 C py
39 -2.204232 2 C s 37 1.949989 2 C py
Vector 121 Occ=0.000000D+00 E= 3.812135D+00
MO Center= -4.8D-01, 1.5D-01, -5.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.557223 7 H s 56 3.251273 2 C dyy
43 2.730035 2 C s 14 -1.949115 1 C s
129 -1.933164 8 H s 35 1.873982 2 C s
54 1.760008 2 C dxy 39 -1.686392 2 C s
72 -1.642853 3 C s 82 -1.638729 3 C dxx
Vector 122 Occ=0.000000D+00 E= 3.835821D+00
MO Center= -2.6D-01, -8.7D-02, -6.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.725041 9 H s 82 -3.258457 3 C dxx
119 -2.406212 7 H s 56 2.022888 2 C dyy
65 -1.963243 3 C px 54 1.817871 2 C dxy
64 -1.434232 3 C s 145 -1.336652 9 H px
43 -1.134285 2 C s 72 0.954629 3 C s
Vector 123 Occ=0.000000D+00 E= 3.937038D+00
MO Center= 9.8D-01, -2.8D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.097485 2 C s 72 -0.877745 3 C s
14 -0.664889 1 C s 124 -0.662805 7 H pz
134 -0.659249 8 H pz 144 -0.647755 9 H pz
55 -0.574166 2 C dxz 137 0.567611 8 H pz
127 0.554979 7 H pz 86 0.517442 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.960512D+00
MO Center= 3.8D-01, -1.3D-01, 4.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.495007 3 C s 10 -1.313388 1 C s
14 -1.247097 1 C s 56 0.932857 2 C dyy
6 0.902982 1 C s 39 -0.855195 2 C s
65 0.809426 3 C px 72 0.762225 3 C s
53 -0.724139 2 C dxx 143 -0.712923 9 H py
Vector 125 Occ=0.000000D+00 E= 3.968862D+00
MO Center= -7.4D-01, -2.2D-01, 9.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.644312 2 C s 68 -0.973963 3 C s
72 -0.783701 3 C s 14 -0.703984 1 C s
26 0.649839 1 C dxz 39 0.629157 2 C s
102 -0.631662 5 H px 92 0.626878 4 H px
83 0.589314 3 C dxy 119 0.496355 7 H s
Vector 126 Occ=0.000000D+00 E= 3.997230D+00
MO Center= 1.0D+00, -7.9D-01, 1.8D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.972500 3 C dxz 78 -0.869715 3 C dxz
144 0.786819 9 H pz 147 -0.696543 9 H pz
134 -0.585112 8 H pz 68 -0.560698 3 C s
137 0.551903 8 H pz 86 0.545612 3 C dyz
80 -0.507383 3 C dyz 54 -0.475667 2 C dxy
Vector 127 Occ=0.000000D+00 E= 4.006870D+00
MO Center= 5.7D-01, 1.3D-01, 1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.171410 3 C s 43 -0.905191 2 C s
124 0.837686 7 H pz 127 -0.731220 7 H pz
57 0.641747 2 C dyz 51 -0.621039 2 C dyz
134 -0.612469 8 H pz 45 0.521181 2 C py
137 0.490091 8 H pz 42 0.394461 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.045083D+00
MO Center= -5.9D-01, 2.0D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.809999 1 C s 39 -2.674256 2 C s
68 1.702485 3 C s 43 -1.662087 2 C s
54 -1.595393 2 C dxy 119 1.499860 7 H s
139 -1.467795 9 H s 36 -1.284618 2 C px
82 1.275536 3 C dxx 129 -1.261938 8 H s
Vector 129 Occ=0.000000D+00 E= 4.059870D+00
MO Center= -6.9D-01, 4.7D-01, -2.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.701511 3 C s 43 -3.732840 2 C s
45 2.220374 2 C py 40 1.672405 2 C px
54 -1.548861 2 C dxy 39 1.441649 2 C s
10 1.293482 1 C s 73 -1.245890 3 C px
6 -1.209600 1 C s 109 1.103254 6 H s
Vector 130 Occ=0.000000D+00 E= 4.112309D+00
MO Center= -1.2D+00, 5.3D-01, -4.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.119116 1 C s 43 -0.991934 2 C s
13 -0.959297 1 C pz 119 0.824311 7 H s
56 -0.811452 2 C dyy 39 0.767053 2 C s
35 -0.759899 2 C s 64 0.714415 3 C s
114 -0.706410 6 H pz 117 0.611035 6 H pz
Vector 131 Occ=0.000000D+00 E= 4.132708D+00
MO Center= -6.0D-01, -2.1D-01, 2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.773602 2 C s 10 -1.213859 1 C s
56 -1.183070 2 C dyy 40 -1.149455 2 C px
35 -1.051598 2 C s 64 1.052254 3 C s
119 0.991017 7 H s 68 -0.971385 3 C s
14 0.905153 1 C s 27 0.781595 1 C dyy
Vector 132 Occ=0.000000D+00 E= 4.160554D+00
MO Center= -1.1D-01, 1.3D-01, 2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.743152 2 C s 119 2.400777 7 H s
56 -2.300019 2 C dyy 10 -2.114197 1 C s
54 -1.727794 2 C dxy 40 -1.446243 2 C px
35 -1.394753 2 C s 82 1.237824 3 C dxx
14 1.181929 1 C s 43 -1.170616 2 C s
Vector 133 Occ=0.000000D+00 E= 4.190419D+00
MO Center= -6.8D-01, 3.0D-01, -9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.972386 1 C s 68 -2.834190 3 C s
40 1.657810 2 C px 11 1.549835 1 C px
41 -1.257513 2 C py 72 1.247858 3 C s
70 -1.150331 3 C py 7 -0.761640 1 C px
105 -0.741309 5 H px 39 0.685859 2 C s
Vector 134 Occ=0.000000D+00 E= 4.241312D+00
MO Center= 2.3D-01, 1.6D-01, 4.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.847462 3 C s 39 5.315924 2 C s
72 2.510085 3 C s 41 -2.496427 2 C py
43 -2.312007 2 C s 64 2.302564 3 C s
53 -2.178312 2 C dxx 35 -2.144964 2 C s
85 2.002531 3 C dyy 70 -1.923801 3 C py
Vector 135 Occ=0.000000D+00 E= 4.437139D+00
MO Center= 1.7D-02, 1.0D-02, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.229819 2 C s 139 2.808211 9 H s
14 2.556679 1 C s 68 -2.334161 3 C s
43 -2.269720 2 C s 82 -2.123922 3 C dxx
119 -2.054285 7 H s 129 1.741305 8 H s
54 1.427636 2 C dxy 145 -1.260652 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641712D+00
MO Center= 7.1D-01, -3.5D-01, 9.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.273040 1 C s 43 -3.818630 2 C s
129 -2.394695 8 H s 68 2.188735 3 C s
53 -1.940427 2 C dxx 85 1.937606 3 C dyy
44 1.882321 2 C px 35 -1.795191 2 C s
139 -1.697857 9 H s 6 1.595065 1 C s
Vector 137 Occ=0.000000D+00 E= 4.905851D+00
MO Center= 5.6D-02, 3.4D-01, 1.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.090490 2 C dxx 6 1.963606 1 C s
139 -1.774554 9 H s 10 -1.734452 1 C s
7 1.666744 1 C px 24 1.610220 1 C dxx
36 1.468280 2 C px 64 1.333790 3 C s
82 1.318058 3 C dxx 35 -1.258334 2 C s
Vector 138 Occ=0.000000D+00 E= 5.058551D+00
MO Center= -3.5D-01, -4.0D-01, -1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.663910 2 C px 14 1.417501 1 C s
73 -0.969970 3 C px 74 -0.963200 3 C py
130 -0.909701 8 H s 9 -0.892435 1 C pz
66 0.874406 3 C py 72 -0.800135 3 C s
140 0.802393 9 H s 99 -0.789123 5 H s
Vector 139 Occ=0.000000D+00 E= 5.077246D+00
MO Center= -9.7D-01, 3.4D-01, 4.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.822081 2 C s 72 -2.422720 3 C s
9 -1.188497 1 C pz 119 1.093261 7 H s
73 1.063426 3 C px 45 -1.044173 2 C py
109 -0.971387 6 H s 20 0.882056 1 C dxz
39 -0.885735 2 C s 89 0.824001 4 H s
Vector 140 Occ=0.000000D+00 E= 5.156014D+00
MO Center= -6.0D-01, -6.8D-02, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.867223 2 C dxy 119 -2.171697 7 H s
66 1.478816 3 C py 8 1.404168 1 C py
139 1.350648 9 H s 82 -1.338981 3 C dxx
43 -1.216922 2 C s 37 1.160558 2 C py
56 1.148980 2 C dyy 44 1.051979 2 C px
Vector 141 Occ=0.000000D+00 E= 5.191971D+00
MO Center= 9.2D-01, -2.7D-03, 8.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.285746 2 C py 66 1.979682 3 C py
83 -1.885450 3 C dxy 43 -1.819844 2 C s
65 -1.811812 3 C px 35 -1.579133 2 C s
56 -1.421722 2 C dyy 39 1.363609 2 C s
48 1.278911 2 C dxy 64 1.221189 3 C s
Vector 142 Occ=0.000000D+00 E= 8.651498D+00
MO Center= 6.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.348281 3 C s 39 4.645261 2 C s
35 4.474246 2 C s 43 -4.496204 2 C s
68 3.448989 3 C s 14 2.758684 1 C s
76 -2.284867 3 C dxx 79 -2.257731 3 C dyy
81 -2.263297 3 C dzz 47 -2.228312 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811079D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.023869 1 C s 6 6.622854 1 C s
21 -3.157942 1 C dyy 23 -3.167824 1 C dzz
18 -3.125210 1 C dxx 27 -2.508727 1 C dyy
29 -2.417828 1 C dzz 24 -2.394400 1 C dxx
43 -2.282211 2 C s 2 -1.792148 1 C s
Vector 144 Occ=0.000000D+00 E= 8.950406D+00
MO Center= 6.2D-01, -1.6D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.789722 2 C s 68 -5.912449 3 C s
35 4.386704 2 C s 64 -4.281396 3 C s
43 -3.393394 2 C s 72 3.407034 3 C s
10 -2.376108 1 C s 50 -2.308712 2 C dyy
52 -2.297749 2 C dzz 47 -2.263823 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463272D+01
MO Center= 6.7D-01, -2.4D-01, 8.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.277276 2 C s 39 4.999061 2 C s
64 4.986570 3 C s 68 4.652882 3 C s
35 3.508541 2 C s 14 3.267222 1 C s
60 -3.282151 3 C s 31 -2.873671 2 C s
53 -2.021566 2 C dxx 56 -1.995404 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531058D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.558238 1 C s 6 5.771660 1 C s
2 -4.434704 1 C s 39 -2.865392 2 C s
27 -2.795348 1 C dyy 23 -2.722029 1 C dzz
21 -2.702445 1 C dyy 18 -2.665359 1 C dxx
24 -2.633643 1 C dxx 29 -2.605774 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561697D+01
MO Center= 6.4D-01, -1.4D-01, 7.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.097149 2 C s 68 -6.875374 3 C s
43 -5.018614 2 C s 72 4.557301 3 C s
35 4.180977 2 C s 64 -3.758177 3 C s
31 -3.385864 2 C s 60 3.058173 3 C s
53 -2.453496 2 C dxx 58 -2.300237 2 C dzz
center of mass
--------------
x = 0.05170501 y = -0.00173272 z = 0.00451533
moments of inertia (a.u.)
------------------
69.381377480207 59.457860871351 -19.280284307655
59.457860871351 165.204233542104 9.870016373195
-19.280284307655 9.870016373195 218.219469881259
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.142251 -0.071126 -0.071126 0.000000
1 0 1 0 0.075910 0.037955 0.037955 0.000000
1 0 0 1 -0.003326 -0.001663 -0.001663 0.000000
2 2 0 0 -14.606140 -58.033276 -58.033276 101.460412
2 1 1 0 0.047210 17.728553 17.728553 -35.409896
2 1 0 1 0.178240 -5.944529 -5.944529 12.067298
2 0 2 0 -14.258156 -28.805119 -28.805119 43.352082
2 0 1 1 -0.173511 3.018926 3.018926 -6.211363
2 0 0 2 -16.362025 -11.763042 -11.763042 7.164060
Task times cpu: 17.6s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17381096 0.38322871 -0.14426617
2 C 6.0000 0.31659404 0.35326771 0.00493583
3 C 6.0000 1.05044004 -0.74287529 0.15653683
4 H 1.0000 -1.66950396 0.34729171 0.82849783
5 H 1.0000 -1.52539096 -0.48567429 -0.70662617
6 H 1.0000 -1.50579396 1.28101471 -0.66508717
7 H 1.0000 0.81607104 1.31744571 -0.00588117
8 H 1.0000 0.60065704 -1.72825929 0.17583783
9 H 1.0000 2.12462204 -0.69354529 0.27001983
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8668387152
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53990
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62067
18 Bend 4 1 6 108.32884
19 Bend 5 1 6 108.12102
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 83.41781
24 Torsion 3 2 1 5 -35.00219
25 Torsion 3 2 1 6 -155.51677
26 Torsion 4 1 2 7 -96.02416
27 Torsion 5 1 2 7 145.55584
28 Torsion 6 1 2 7 25.04126
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17381096 0.38322871 -0.14426617
C 0.31659404 0.35326771 0.00493583
C 1.05044004 -0.74287529 0.15653683
H -1.66950396 0.34729171 0.82849783
H -1.52539096 -0.48567429 -0.70662617
H -1.50579396 1.28101471 -0.66508717
H 0.81607104 1.31744571 -0.00588117
H 0.60065704 -1.72825929 0.17583783
H 2.12462204 -0.69354529 0.27001983
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 549.4
Time prior to 1st pass: 549.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9494287766 -1.89D+02 3.90D-04 8.12D-03 553.7
d= 0,ls=0.0,diis 2 -117.9509528152 -1.52D-03 5.71D-05 5.54D-05 558.0
d= 0,ls=0.0,diis 3 -117.9509685425 -1.57D-05 1.30D-05 3.97D-06 562.2
d= 0,ls=0.0,diis 4 -117.9509685365 6.04D-09 6.91D-06 4.19D-06 566.3
Total DFT energy = -117.950968536471
One electron energy = -297.151975414926
Coulomb energy = 126.843631473353
Exchange-Corr. energy = -18.509463310115
Nuclear repulsion energy = 70.866838715216
Numeric. integr. density = 23.999998001510
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017866D+01
MO Center= 3.2D-01, 3.5D-01, 5.0D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452883 2 C s
39 0.068743 2 C s 43 -0.049280 2 C s
35 0.030044 2 C s 72 0.026384 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016884D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452974 1 C s
10 0.058354 1 C s 6 0.035326 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016271D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564847 3 C s 60 0.452950 3 C s
68 0.058420 3 C s 64 0.036645 3 C s
Vector 4 Occ=2.000000D+00 E=-7.909064D-01
MO Center= 8.0D-02, 6.1D-02, 3.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343786 2 C s 64 0.256640 3 C s
6 0.253693 1 C s 39 0.137606 2 C s
31 -0.128621 2 C s 68 0.097813 3 C s
60 -0.096710 3 C s 2 -0.093451 1 C s
30 -0.086618 2 C s 10 0.081927 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894839D-01
MO Center= -2.6D-01, 6.0D-03, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341407 1 C s 64 -0.307550 3 C s
10 0.149966 1 C s 2 -0.126149 1 C s
68 -0.116403 3 C s 36 -0.111902 2 C px
60 0.110526 3 C s 109 0.086764 6 H s
1 -0.084167 1 C s 32 -0.080157 2 C px
Vector 6 Occ=2.000000D+00 E=-5.575197D-01
MO Center= 3.8D-01, -7.4D-02, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301388 2 C s 64 -0.233080 3 C s
119 0.139097 7 H s 39 0.133831 2 C s
6 -0.129094 1 C s 129 -0.116345 8 H s
66 0.115109 3 C py 118 0.114457 7 H s
68 -0.109698 3 C s 31 -0.101805 2 C s
Vector 7 Occ=2.000000D+00 E=-4.709898D-01
MO Center= 4.6D-01, -1.8D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204682 3 C px 139 0.172844 9 H s
37 0.160874 2 C py 61 0.151015 3 C px
8 0.124508 1 C py 138 0.124950 9 H s
119 0.121494 7 H s 33 0.118786 2 C py
109 0.116209 6 H s 69 0.097007 3 C px
Vector 8 Occ=2.000000D+00 E=-4.278513D-01
MO Center= -1.5D-02, -3.1D-01, 3.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.221764 3 C py 129 -0.181003 8 H s
36 0.168539 2 C px 62 0.162889 3 C py
7 -0.158662 1 C px 128 -0.124239 8 H s
32 0.118481 2 C px 37 -0.116590 2 C py
70 0.112973 3 C py 8 -0.112116 1 C py
Vector 9 Occ=2.000000D+00 E=-4.173279D-01
MO Center= -1.1D+00, 2.8D-01, 1.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274013 1 C pz 89 0.210771 4 H s
5 0.195495 1 C pz 13 0.166816 1 C pz
88 0.148415 4 H s 99 -0.146965 5 H s
98 -0.102462 5 H s 38 0.100934 2 C pz
109 -0.094753 6 H s 90 0.090425 4 H s
Vector 10 Occ=2.000000D+00 E=-3.768178D-01
MO Center= -5.0D-01, 2.6D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.222323 1 C py 109 0.197218 6 H s
4 0.159350 1 C py 65 -0.157723 3 C px
12 0.148680 1 C py 108 0.142501 6 H s
99 -0.140895 5 H s 37 -0.125062 2 C py
139 -0.121809 9 H s 61 -0.115446 3 C px
Vector 11 Occ=2.000000D+00 E=-3.485289D-01
MO Center= 3.1D-01, -1.6D-02, 1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.182399 7 H s 7 0.173849 1 C px
36 -0.165814 2 C px 129 -0.143613 8 H s
139 0.133947 9 H s 37 -0.132679 2 C py
118 -0.132949 7 H s 3 0.120031 1 C px
65 0.115184 3 C px 32 -0.114055 2 C px
Vector 12 Occ=2.000000D+00 E=-2.619116D-01
MO Center= 5.2D-01, -2.0D-01, 9.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275035 3 C pz 38 0.252866 2 C pz
71 0.236013 3 C pz 42 0.213425 2 C pz
63 0.183113 3 C pz 34 0.167427 2 C pz
89 -0.105115 4 H s 90 -0.093842 4 H s
9 -0.083112 1 C pz 88 -0.069120 4 H s
Vector 13 Occ=0.000000D+00 E=-4.894645D-03
MO Center= 1.1D-01, -7.7D-02, 4.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.689908 1 C s 43 -1.528217 2 C s
91 -1.149677 4 H s 44 0.916295 2 C px
72 0.735621 3 C s 46 0.670513 2 C pz
121 -0.657635 7 H s 75 -0.591762 3 C pz
131 -0.579067 8 H s 111 -0.496756 6 H s
Vector 14 Occ=0.000000D+00 E=-4.314391D-03
MO Center= -2.8D-01, 1.7D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.774336 1 C s 43 -3.486005 2 C s
72 2.661445 3 C s 44 1.443250 2 C px
121 -1.363016 7 H s 45 1.179068 2 C py
101 -1.184047 5 H s 131 -0.939945 8 H s
111 -0.923082 6 H s 73 -0.617435 3 C px
Vector 15 Occ=0.000000D+00 E= 1.523690D-02
MO Center= 5.0D-01, 4.3D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.189868 1 C s 121 2.544572 7 H s
72 -2.238549 3 C s 141 1.635207 9 H s
43 -1.421358 2 C s 101 -1.390969 5 H s
45 -1.284351 2 C py 91 -0.986288 4 H s
131 -0.636997 8 H s 111 -0.533639 6 H s
Vector 16 Occ=0.000000D+00 E= 1.734373D-02
MO Center= 4.9D-01, -7.3D-01, -4.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.792309 3 C s 131 -2.333740 8 H s
43 -2.108519 2 C s 111 1.668356 6 H s
141 -1.475456 9 H s 121 1.148121 7 H s
74 -0.508798 3 C py 15 0.490168 1 C px
16 -0.374666 1 C py 44 0.334766 2 C px
Vector 17 Occ=0.000000D+00 E= 3.694259D-02
MO Center= -1.5D+00, 5.9D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.180736 2 C s 72 -5.435479 3 C s
91 -4.087842 4 H s 111 2.611684 6 H s
45 -1.709137 2 C py 17 1.682537 1 C pz
73 1.672030 3 C px 101 1.675232 5 H s
14 -1.401405 1 C s 131 0.918964 8 H s
Vector 18 Occ=0.000000D+00 E= 4.554383D-02
MO Center= 8.5D-01, -2.7D-01, 9.6D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.948463 9 H s 43 5.224162 2 C s
121 -4.907255 7 H s 131 -4.914519 8 H s
73 -3.538088 3 C px 44 3.339241 2 C px
74 -3.012289 3 C py 72 -2.652796 3 C s
45 1.923529 2 C py 111 1.417513 6 H s
Vector 19 Occ=0.000000D+00 E= 5.401292D-02
MO Center= -8.2D-01, -5.2D-01, -8.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 4.292702 5 H s 43 -3.688120 2 C s
111 -3.624868 6 H s 131 -3.457778 8 H s
72 2.452166 3 C s 73 -1.820585 3 C px
141 1.663206 9 H s 16 1.613274 1 C py
14 1.532647 1 C s 44 1.289790 2 C px
Vector 20 Occ=0.000000D+00 E= 8.009371D-02
MO Center= -6.7D-01, -7.9D-02, -8.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.636416 1 C s 15 3.040276 1 C px
44 2.794015 2 C px 91 2.448882 4 H s
72 -2.411800 3 C s 131 -1.888217 8 H s
121 -1.719795 7 H s 74 -1.607884 3 C py
17 -1.459027 1 C pz 45 -1.205876 2 C py
Vector 21 Occ=0.000000D+00 E= 8.791417D-02
MO Center= 2.0D-01, -1.8D-01, 3.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.720897 2 C s 72 -8.664438 3 C s
45 -4.008495 2 C py 14 -3.852671 1 C s
101 2.791717 5 H s 16 2.532484 1 C py
121 2.063061 7 H s 74 -1.864603 3 C py
73 1.778698 3 C px 111 -1.496745 6 H s
Vector 22 Occ=0.000000D+00 E= 8.966715D-02
MO Center= 1.5D-01, -2.4D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.203031 2 C s 72 -16.520919 3 C s
14 -14.054895 1 C s 45 -7.720906 2 C py
121 6.311678 7 H s 73 5.484446 3 C px
15 -4.345626 1 C px 44 -4.337245 2 C px
141 -3.193294 9 H s 111 -2.811639 6 H s
Vector 23 Occ=0.000000D+00 E= 1.048525D-01
MO Center= -4.8D-01, 1.0D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.851170 2 C s 14 -10.884820 1 C s
72 -6.972293 3 C s 45 -3.459957 2 C py
73 3.360668 3 C px 101 -3.335005 5 H s
141 -3.145502 9 H s 15 -2.934019 1 C px
131 2.888692 8 H s 44 -2.772464 2 C px
Vector 24 Occ=0.000000D+00 E= 1.148482D-01
MO Center= 2.0D-01, 1.9D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.508125 1 C s 43 -7.017558 2 C s
44 5.779777 2 C px 72 -4.810660 3 C s
16 3.002951 1 C py 45 -2.754636 2 C py
73 -2.521332 3 C px 15 1.777910 1 C px
46 1.625259 2 C pz 141 1.557713 9 H s
Vector 25 Occ=0.000000D+00 E= 1.231682D-01
MO Center= -8.6D-01, 4.3D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.226419 1 C s 111 -3.292562 6 H s
101 -3.046135 5 H s 72 2.869686 3 C s
44 2.804113 2 C px 141 -2.519727 9 H s
91 -2.346780 4 H s 39 -1.331681 2 C s
74 -1.234926 3 C py 68 -1.184311 3 C s
Vector 26 Occ=0.000000D+00 E= 1.371861D-01
MO Center= 3.9D-01, 5.4D-01, -6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.042481 1 C s 72 -6.177460 3 C s
121 6.008464 7 H s 45 -4.353789 2 C py
43 -3.121669 2 C s 101 -2.979556 5 H s
131 -2.304763 8 H s 74 -2.145258 3 C py
141 1.888839 9 H s 39 1.575832 2 C s
Vector 27 Occ=0.000000D+00 E= 1.385972D-01
MO Center= 3.0D-01, -1.1D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.023881 1 C s 72 -13.092114 3 C s
44 11.104836 2 C px 15 6.671499 1 C px
74 -6.337023 3 C py 43 -3.957195 2 C s
46 3.865029 2 C pz 131 -3.417747 8 H s
91 3.353139 4 H s 121 -2.825938 7 H s
Vector 28 Occ=0.000000D+00 E= 1.413764D-01
MO Center= 3.8D-01, -4.4D-01, -2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.985341 3 C s 14 10.866438 1 C s
44 4.469926 2 C px 111 -4.426626 6 H s
141 4.153606 9 H s 131 2.731496 8 H s
91 2.520228 4 H s 73 -2.500449 3 C px
17 -2.413448 1 C pz 43 -2.295038 2 C s
Vector 29 Occ=0.000000D+00 E= 1.457800D-01
MO Center= 4.7D-01, -8.1D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.034568 1 C s 72 -16.173027 3 C s
44 14.644429 2 C px 74 -8.851133 3 C py
131 -7.484320 8 H s 15 6.362224 1 C px
45 -5.490661 2 C py 101 4.963448 5 H s
16 3.645785 1 C py 75 2.337896 3 C pz
Vector 30 Occ=0.000000D+00 E= 1.592412D-01
MO Center= 7.0D-01, -3.4D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.608611 3 C s 73 -11.097991 3 C px
14 -10.710633 1 C s 45 10.152739 2 C py
141 9.621197 9 H s 131 -7.927103 8 H s
121 -7.562454 7 H s 15 -3.301467 1 C px
91 3.047676 4 H s 74 -2.538918 3 C py
Vector 31 Occ=0.000000D+00 E= 1.667156D-01
MO Center= 3.6D-02, 9.2D-02, 4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -40.836577 3 C s 43 37.424674 2 C s
44 10.586973 2 C px 74 -9.755229 3 C py
45 -8.037435 2 C py 91 -5.262873 4 H s
14 5.144848 1 C s 17 4.320842 1 C pz
111 4.216615 6 H s 73 3.471301 3 C px
Vector 32 Occ=0.000000D+00 E= 1.823470D-01
MO Center= -9.6D-01, 2.1D-01, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.826085 3 C s 43 -6.695285 2 C s
45 6.453668 2 C py 101 -5.124212 5 H s
121 -4.359400 7 H s 74 3.849414 3 C py
131 3.562405 8 H s 16 -2.904436 1 C py
111 2.879783 6 H s 110 -2.217086 6 H s
Vector 33 Occ=0.000000D+00 E= 2.060537D-01
MO Center= -1.8D-01, -2.8D-01, -3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.954342 3 C s 14 -15.124358 1 C s
44 -11.168046 2 C px 43 -10.695801 2 C s
45 8.962492 2 C py 74 7.671255 3 C py
15 -4.785925 1 C px 68 -3.214169 3 C s
73 -2.824984 3 C px 130 2.609928 8 H s
Vector 34 Occ=0.000000D+00 E= 2.145586D-01
MO Center= 5.1D-01, 1.6D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.777551 2 C s 14 -25.171464 1 C s
72 -18.472122 3 C s 45 -7.493008 2 C py
44 -7.113650 2 C px 15 -7.015001 1 C px
121 4.048261 7 H s 140 3.579785 9 H s
39 -3.454247 2 C s 141 2.761860 9 H s
Vector 35 Occ=0.000000D+00 E= 2.175750D-01
MO Center= -1.7D-01, 2.0D-01, 2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 55.584216 2 C s 72 -39.808689 3 C s
14 -21.796692 1 C s 45 -11.599759 2 C py
73 8.934991 3 C px 15 -5.596225 1 C px
74 -4.576603 3 C py 44 -4.536598 2 C px
121 4.035171 7 H s 131 3.115580 8 H s
Vector 36 Occ=0.000000D+00 E= 2.571979D-01
MO Center= -4.9D-01, 2.1D-01, 6.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.138137 1 C s 44 15.579265 2 C px
43 -13.142569 2 C s 72 -8.288734 3 C s
15 7.711030 1 C px 74 -6.288905 3 C py
121 -5.999284 7 H s 73 -5.537796 3 C px
131 -5.490345 8 H s 141 4.831914 9 H s
Vector 37 Occ=0.000000D+00 E= 2.885381D-01
MO Center= -9.9D-01, 2.9D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.791632 1 C s 43 -10.838321 2 C s
10 8.161301 1 C s 73 6.904231 3 C px
45 -6.347387 2 C py 39 -5.973605 2 C s
121 5.687977 7 H s 90 -5.160669 4 H s
141 -5.082149 9 H s 72 -5.015079 3 C s
Vector 38 Occ=0.000000D+00 E= 3.466986D-01
MO Center= 2.8D-01, -1.5D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.970498 1 C s 43 -14.147886 2 C s
44 14.140491 2 C px 73 -11.903357 3 C px
45 8.886731 2 C py 131 -7.663550 8 H s
74 -6.998905 3 C py 121 -6.977375 7 H s
141 6.957237 9 H s 72 6.499372 3 C s
Vector 39 Occ=0.000000D+00 E= 3.628578D-01
MO Center= 4.2D-01, -5.1D-01, 6.0D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.170140 3 C s 68 -9.202611 3 C s
39 8.008219 2 C s 43 -7.053041 2 C s
14 -6.770582 1 C s 44 -6.302703 2 C px
74 5.057019 3 C py 41 -4.352890 2 C py
70 -3.980986 3 C py 45 3.769757 2 C py
Vector 40 Occ=0.000000D+00 E= 4.095195D-01
MO Center= 9.0D-02, 1.8D-01, -3.5D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.826791 2 C s 72 -9.006934 3 C s
68 -6.036707 3 C s 45 -5.809419 2 C py
14 -4.157217 1 C s 121 3.119069 7 H s
73 2.869862 3 C px 64 2.401893 3 C s
100 -1.944283 5 H s 10 1.931667 1 C s
Vector 41 Occ=0.000000D+00 E= 4.297529D-01
MO Center= -2.4D-01, 5.8D-02, -1.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.035835 2 C s 14 -8.919113 1 C s
39 -5.602912 2 C s 73 -4.142374 3 C px
10 -3.834134 1 C s 141 3.683355 9 H s
35 2.598145 2 C s 130 -2.470663 8 H s
121 -2.386098 7 H s 74 -2.165154 3 C py
Vector 42 Occ=0.000000D+00 E= 4.390604D-01
MO Center= 4.1D-02, 2.2D-01, 2.5D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.350854 3 C s 43 -10.131948 2 C s
10 5.697891 1 C s 14 5.275629 1 C s
45 4.896718 2 C py 74 3.423966 3 C py
39 -3.188038 2 C s 121 -3.101524 7 H s
120 -2.782876 7 H s 110 -2.711492 6 H s
Vector 43 Occ=0.000000D+00 E= 4.564948D-01
MO Center= -9.6D-01, 4.0D-01, -8.3D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.499639 2 C s 72 -10.894701 3 C s
45 -5.462698 2 C py 68 -4.079662 3 C s
74 -3.248165 3 C py 17 3.205405 1 C pz
101 3.046320 5 H s 44 2.646413 2 C px
16 2.480891 1 C py 91 -2.223192 4 H s
Vector 44 Occ=0.000000D+00 E= 4.795741D-01
MO Center= -3.3D-01, 2.6D-02, 9.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.621971 2 C s 72 -3.209806 3 C s
39 -2.950051 2 C s 16 -2.786733 1 C py
73 2.608730 3 C px 111 2.353487 6 H s
141 -1.911268 9 H s 74 -1.582945 3 C py
17 1.378079 1 C pz 68 -1.375643 3 C s
Vector 45 Occ=0.000000D+00 E= 5.010435D-01
MO Center= 3.9D-01, -4.5D-01, 1.0D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.536300 3 C s 43 -20.149165 2 C s
45 7.341240 2 C py 10 7.131885 1 C s
14 5.200283 1 C s 121 -2.663867 7 H s
73 -2.626121 3 C px 140 -2.526671 9 H s
39 -2.360399 2 C s 131 -1.947474 8 H s
Vector 46 Occ=0.000000D+00 E= 5.247801D-01
MO Center= -5.8D-02, -1.3D-02, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.474213 1 C s 43 -7.683705 2 C s
14 6.898409 1 C s 39 -4.283463 2 C s
6 -3.529902 1 C s 120 3.223852 7 H s
130 -2.648617 8 H s 45 -2.578207 2 C py
90 -2.335148 4 H s 27 -2.055415 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.305019D-01
MO Center= 5.6D-01, 1.2D-01, 1.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.150899 2 C s 72 -4.868863 3 C s
14 -2.053380 1 C s 13 1.594788 1 C pz
110 1.433733 6 H s 68 1.261049 3 C s
120 -1.186831 7 H s 73 1.127143 3 C px
10 -1.084867 1 C s 90 -1.059462 4 H s
Vector 48 Occ=0.000000D+00 E= 5.404636D-01
MO Center= 4.5D-01, -7.1D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.812593 3 C s 68 -11.507949 3 C s
43 -7.576502 2 C s 39 7.467264 2 C s
10 -6.597204 1 C s 64 4.064104 3 C s
14 -3.612772 1 C s 44 -3.196936 2 C px
35 -2.857594 2 C s 121 2.347374 7 H s
Vector 49 Occ=0.000000D+00 E= 5.500069D-01
MO Center= -5.4D-01, 2.0D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.633025 1 C s 68 -4.862712 3 C s
43 4.595376 2 C s 6 -3.430048 1 C s
72 -2.917313 3 C s 140 2.803717 9 H s
90 -2.413086 4 H s 110 -2.174309 6 H s
24 -2.119312 1 C dxx 39 -2.058255 2 C s
Vector 50 Occ=0.000000D+00 E= 5.596294D-01
MO Center= 4.2D-01, 4.5D-01, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.159878 2 C s 39 -8.211617 2 C s
14 -6.862892 1 C s 72 -5.718691 3 C s
10 -3.696211 1 C s 120 2.765364 7 H s
44 -2.499195 2 C px 73 2.491614 3 C px
131 2.434316 8 H s 15 -2.087004 1 C px
Vector 51 Occ=0.000000D+00 E= 5.687951D-01
MO Center= -5.5D-01, 3.5D-01, -3.9D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.843536 1 C s 68 7.648992 3 C s
72 -5.902432 3 C s 44 5.303768 2 C px
110 -3.243467 6 H s 39 -3.191725 2 C s
111 3.098301 6 H s 12 2.902129 1 C py
121 -2.269601 7 H s 74 -2.129375 3 C py
Vector 52 Occ=0.000000D+00 E= 5.777781D-01
MO Center= -9.8D-01, -3.1D-01, -3.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.769892 2 C s 72 -8.080838 3 C s
10 -6.915403 1 C s 14 -3.988078 1 C s
100 3.734461 5 H s 101 -2.952102 5 H s
13 2.899746 1 C pz 68 2.705188 3 C s
45 -2.509492 2 C py 39 -2.333509 2 C s
Vector 53 Occ=0.000000D+00 E= 5.986928D-01
MO Center= -1.8D-01, 4.1D-02, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.888985 2 C s 39 -12.652472 2 C s
72 -10.392023 3 C s 14 -8.351667 1 C s
10 7.072606 1 C s 44 -5.048783 2 C px
15 -3.912950 1 C px 45 -3.496683 2 C py
11 3.331393 1 C px 40 3.198203 2 C px
Vector 54 Occ=0.000000D+00 E= 6.024438D-01
MO Center= 4.0D-01, -4.0D-03, -2.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.414333 2 C s 39 -7.536028 2 C s
72 -5.704691 3 C s 10 5.217768 1 C s
45 -2.960098 2 C py 44 -2.684747 2 C px
15 -2.060043 1 C px 111 -2.044068 6 H s
121 2.044340 7 H s 14 -2.002258 1 C s
Vector 55 Occ=0.000000D+00 E= 6.446963D-01
MO Center= 3.5D-01, -2.1D-01, 3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.428290 1 C s 39 -5.391065 2 C s
43 3.761605 2 C s 72 -3.368181 3 C s
90 -2.518497 4 H s 6 -2.049317 1 C s
14 1.771673 1 C s 13 1.675086 1 C pz
35 1.621781 2 C s 40 1.585662 2 C px
Vector 56 Occ=0.000000D+00 E= 6.780327D-01
MO Center= 1.4D-01, 9.8D-02, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.907564 1 C s 43 -9.559590 2 C s
39 5.900275 2 C s 10 -5.600159 1 C s
72 2.578919 3 C s 44 2.274898 2 C px
15 2.003524 1 C px 11 -1.629055 1 C px
6 1.590712 1 C s 68 -1.551480 3 C s
Vector 57 Occ=0.000000D+00 E= 6.874660D-01
MO Center= 9.5D-01, -2.6D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.894994 1 C s 43 -10.154872 2 C s
44 10.118099 2 C px 73 -9.590136 3 C px
45 7.839406 2 C py 72 6.511202 3 C s
120 -6.249680 7 H s 130 -5.991487 8 H s
121 -5.609065 7 H s 141 5.081255 9 H s
Vector 58 Occ=0.000000D+00 E= 7.010244D-01
MO Center= -6.5D-01, 1.2D-01, 3.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.798938 1 C s 43 -13.618373 2 C s
44 6.647140 2 C px 10 -6.449248 1 C s
39 4.824464 2 C s 15 4.697060 1 C px
40 -3.318688 2 C px 11 -3.296659 1 C px
100 -2.949068 5 H s 90 -2.821755 4 H s
Vector 59 Occ=0.000000D+00 E= 7.215986D-01
MO Center= 7.7D-01, -2.1D-01, 5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.275454 3 C s 43 -19.106439 2 C s
68 -15.158018 3 C s 39 14.229239 2 C s
41 -6.241891 2 C py 70 -6.228142 3 C py
74 6.245813 3 C py 44 -5.993007 2 C px
45 5.859209 2 C py 40 5.157597 2 C px
Vector 60 Occ=0.000000D+00 E= 7.782741D-01
MO Center= 2.0D-01, -1.6D-01, -6.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.399126 2 C px 69 -3.301386 3 C px
73 2.374715 3 C px 39 -2.323603 2 C s
44 -2.243182 2 C px 141 -2.157887 9 H s
131 2.066217 8 H s 139 1.954713 9 H s
70 -1.906290 3 C py 121 1.885619 7 H s
Vector 61 Occ=0.000000D+00 E= 8.182128D-01
MO Center= -4.7D-01, 5.0D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.362741 1 C s 68 4.352234 3 C s
41 3.761007 2 C py 43 -3.420942 2 C s
72 -2.755210 3 C s 10 -2.562676 1 C s
45 -2.245242 2 C py 119 -1.756629 7 H s
12 -1.746670 1 C py 121 1.650349 7 H s
Vector 62 Occ=0.000000D+00 E= 8.769440D-01
MO Center= -7.9D-01, 1.3D-01, -1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.221779 2 C s 14 1.897898 1 C s
72 -1.830159 3 C s 69 -1.734628 3 C px
40 1.502664 2 C px 41 1.466649 2 C py
10 -1.214002 1 C s 70 -1.037903 3 C py
73 0.890444 3 C px 6 0.885537 1 C s
Vector 63 Occ=0.000000D+00 E= 9.167485D-01
MO Center= 1.1D+00, -1.0D+00, 1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.363204 3 C px 14 2.703317 1 C s
39 2.389957 2 C s 40 -1.975216 2 C px
70 1.926232 3 C py 44 1.862533 2 C px
43 -1.841062 2 C s 73 -1.730366 3 C px
139 -1.673074 9 H s 141 1.557183 9 H s
Vector 64 Occ=0.000000D+00 E= 9.387327D-01
MO Center= -9.6D-02, -1.0D-02, 2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.803671 2 C s 10 -8.533020 1 C s
40 -4.611827 2 C px 14 3.924964 1 C s
72 -3.800117 3 C s 41 -3.710074 2 C py
11 -3.288941 1 C px 68 -2.897716 3 C s
69 2.900149 3 C px 35 -2.459675 2 C s
Vector 65 Occ=0.000000D+00 E= 9.491489D-01
MO Center= -3.0D-01, 2.4D-01, 1.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.338355 1 C s 68 -2.361968 3 C s
41 -1.795659 2 C py 42 1.542283 2 C pz
72 1.490579 3 C s 6 -1.078734 1 C s
40 0.818290 2 C px 27 -0.765705 1 C dyy
86 -0.736257 3 C dyz 71 -0.592541 3 C pz
Vector 66 Occ=0.000000D+00 E= 9.797064D-01
MO Center= 3.4D-01, 1.4D-01, 6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.000422 1 C s 43 -2.775081 2 C s
40 -2.494211 2 C px 68 1.828659 3 C s
10 -1.567138 1 C s 44 1.480872 2 C px
39 1.353178 2 C s 109 1.340729 6 H s
28 1.236459 1 C dyz 11 -1.227898 1 C px
Vector 67 Occ=0.000000D+00 E= 1.012169D+00
MO Center= 7.2D-01, -6.6D-01, 8.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.607050 2 C s 41 -2.098545 2 C py
10 -2.057950 1 C s 68 -1.432560 3 C s
71 1.438450 3 C pz 12 1.199418 1 C py
137 -1.166960 8 H pz 35 -1.031672 2 C s
14 0.924156 1 C s 42 -0.927933 2 C pz
Vector 68 Occ=0.000000D+00 E= 1.033070D+00
MO Center= -2.4D-03, 4.4D-02, 1.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.050634 3 C s 43 -4.800852 2 C s
40 3.288715 2 C px 41 -3.151747 2 C py
39 3.100154 2 C s 68 -2.821353 3 C s
10 2.325809 1 C s 45 2.268062 2 C py
12 1.744906 1 C py 109 -1.551279 6 H s
Vector 69 Occ=0.000000D+00 E= 1.087957D+00
MO Center= -5.1D-01, 7.7D-02, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.502916 2 C s 68 -6.066474 3 C s
14 -5.615578 1 C s 72 -5.249365 3 C s
45 -2.804868 2 C py 70 -2.133876 3 C py
35 2.022840 2 C s 12 -1.756539 1 C py
40 1.581852 2 C px 53 1.469091 2 C dxx
Vector 70 Occ=0.000000D+00 E= 1.113007D+00
MO Center= -6.5D-02, -3.9D-02, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.528013 2 C s 10 -3.666212 1 C s
35 -1.955291 2 C s 41 -1.788284 2 C py
43 -1.676981 2 C s 13 1.570457 1 C pz
68 1.327824 3 C s 87 -1.327922 3 C dzz
86 1.316076 3 C dyz 64 -1.301488 3 C s
Vector 71 Occ=0.000000D+00 E= 1.143169D+00
MO Center= -2.7D-01, -7.5D-03, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.661695 3 C s 13 -2.777289 1 C pz
45 2.437215 2 C py 41 -2.207748 2 C py
10 2.134872 1 C s 40 2.025794 2 C px
70 -1.908406 3 C py 43 -1.833332 2 C s
14 -1.724998 1 C s 42 1.725027 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.167629D+00
MO Center= -5.0D-01, 8.5D-02, 2.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.905393 1 C s 43 -5.382209 2 C s
12 -3.176326 1 C py 41 2.956114 2 C py
44 2.578255 2 C px 13 -2.100755 1 C pz
99 -1.978933 5 H s 70 1.903086 3 C py
72 1.825135 3 C s 35 -1.746487 2 C s
Vector 73 Occ=0.000000D+00 E= 1.178707D+00
MO Center= -3.0D-01, 9.2D-02, 8.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.458001 3 C s 10 4.940511 1 C s
43 -4.084080 2 C s 39 -3.500080 2 C s
40 2.920113 2 C px 72 2.907559 3 C s
64 -2.652390 3 C s 12 -2.249605 1 C py
82 -1.927946 3 C dxx 14 1.881136 1 C s
Vector 74 Occ=0.000000D+00 E= 1.205431D+00
MO Center= -9.0D-01, 1.9D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.821119 1 C s 68 -5.479726 3 C s
11 4.335225 1 C px 72 4.201931 3 C s
43 -3.931167 2 C s 64 3.315409 3 C s
35 -3.131150 2 C s 56 -2.646167 2 C dyy
82 2.257386 3 C dxx 85 2.190816 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.227284D+00
MO Center= 8.8D-02, 5.8D-02, 4.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.023037 1 C s 68 -4.915298 3 C s
43 3.411880 2 C s 6 -2.087252 1 C s
69 2.097440 3 C px 41 -1.766038 2 C py
26 1.624083 1 C dxz 70 -1.614682 3 C py
29 -1.553255 1 C dzz 140 -1.497012 9 H s
Vector 76 Occ=0.000000D+00 E= 1.287110D+00
MO Center= 5.1D-01, 1.4D-02, 1.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.900505 3 C s 83 -1.631629 3 C dxy
53 -1.529775 2 C dxx 130 -1.529953 8 H s
11 1.400960 1 C px 35 -1.376226 2 C s
129 1.308913 8 H s 85 -1.241546 3 C dyy
26 1.192939 1 C dxz 72 -1.192718 3 C s
Vector 77 Occ=0.000000D+00 E= 1.309293D+00
MO Center= -2.1D-01, -6.2D-03, 3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.552284 3 C s 10 -11.171655 1 C s
72 -9.980722 3 C s 43 7.629702 2 C s
40 -6.724733 2 C px 70 4.898878 3 C py
39 -4.443095 2 C s 41 3.970395 2 C py
11 -3.088465 1 C px 29 2.796949 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.325364D+00
MO Center= -3.0D-01, 3.0D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.902340 1 C s 40 3.651209 2 C px
39 -2.262080 2 C s 14 -1.730553 1 C s
27 -1.646681 1 C dyy 86 1.453110 3 C dyz
57 1.414406 2 C dyz 55 -1.290887 2 C dxz
13 -1.240068 1 C pz 70 -1.139840 3 C py
Vector 79 Occ=0.000000D+00 E= 1.364451D+00
MO Center= -3.3D-01, 2.9D-01, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.431329 2 C s 43 -3.763164 2 C s
10 -3.718815 1 C s 68 2.330237 3 C s
72 2.133918 3 C s 110 1.809016 6 H s
54 -1.785694 2 C dxy 64 -1.773459 3 C s
40 -1.690235 2 C px 82 -1.667654 3 C dxx
Vector 80 Occ=0.000000D+00 E= 1.387904D+00
MO Center= -1.4D-01, 1.6D-01, -1.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.281373 2 C s 43 -13.024160 2 C s
72 9.854346 3 C s 68 -9.386703 3 C s
41 -3.736898 2 C py 35 -3.373854 2 C s
58 -2.987456 2 C dzz 24 -2.763919 1 C dxx
70 -2.651069 3 C py 56 -2.570453 2 C dyy
Vector 81 Occ=0.000000D+00 E= 1.397491D+00
MO Center= -6.6D-01, 2.5D-01, 9.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.759046 3 C s 43 -3.631911 2 C s
68 -2.346449 3 C s 39 -2.315661 2 C s
45 2.180001 2 C py 6 2.140838 1 C s
27 2.067658 1 C dyy 24 1.965609 1 C dxx
13 -1.928885 1 C pz 40 1.771520 2 C px
Vector 82 Occ=0.000000D+00 E= 1.421975D+00
MO Center= 2.9D-01, 9.6D-02, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.155988 2 C s 43 -6.978660 2 C s
72 5.456448 3 C s 10 -3.525873 1 C s
109 -2.303975 6 H s 129 1.981416 8 H s
140 -1.880356 9 H s 139 -1.814604 9 H s
83 -1.788698 3 C dxy 12 1.767264 1 C py
Vector 83 Occ=0.000000D+00 E= 1.441318D+00
MO Center= -6.9D-01, 1.8D-01, -2.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.291719 1 C s 39 -5.228956 2 C s
68 4.192195 3 C s 72 -3.601240 3 C s
28 3.573572 1 C dyz 29 -3.002996 1 C dzz
43 2.968984 2 C s 89 2.877372 4 H s
6 -2.688670 1 C s 99 -2.697818 5 H s
Vector 84 Occ=0.000000D+00 E= 1.451378D+00
MO Center= 1.5D-01, 6.7D-02, -1.3D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.514310 2 C s 10 -4.762929 1 C s
41 -3.873255 2 C py 44 -3.692850 2 C px
68 -3.049051 3 C s 69 2.938962 3 C px
29 2.817013 1 C dzz 43 -2.782538 2 C s
74 2.765168 3 C py 70 -2.607987 3 C py
Vector 85 Occ=0.000000D+00 E= 1.482261D+00
MO Center= 3.9D-01, -2.7D-01, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.422110 3 C s 10 9.356402 1 C s
39 -8.174102 2 C s 72 -6.145521 3 C s
85 -4.662328 3 C dyy 64 -4.296753 3 C s
35 3.873070 2 C s 6 -3.674695 1 C s
82 -3.091122 3 C dxx 43 3.042386 2 C s
Vector 86 Occ=0.000000D+00 E= 1.507997D+00
MO Center= 4.8D-01, -9.1D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.863147 1 C s 68 7.808849 3 C s
44 5.851147 2 C px 43 -4.570612 2 C s
39 -4.084791 2 C s 130 -3.841263 8 H s
73 -2.880693 3 C px 129 -2.798024 8 H s
121 -2.690654 7 H s 74 -2.591322 3 C py
Vector 87 Occ=0.000000D+00 E= 1.518392D+00
MO Center= -5.1D-02, 1.3D-01, 1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.135323 2 C s 26 -3.581494 1 C dxz
89 -3.160423 4 H s 14 2.985234 1 C s
43 -2.380537 2 C s 97 1.891373 4 H pz
68 -1.848134 3 C s 55 -1.823993 2 C dxz
44 1.714255 2 C px 120 -1.719972 7 H s
Vector 88 Occ=0.000000D+00 E= 1.534636D+00
MO Center= -8.5D-02, 1.6D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.434175 2 C s 14 11.460943 1 C s
39 8.620291 2 C s 10 6.483210 1 C s
72 5.437579 3 C s 44 4.986962 2 C px
73 -3.990895 3 C px 45 3.762116 2 C py
120 -2.983169 7 H s 68 -2.769145 3 C s
Vector 89 Occ=0.000000D+00 E= 1.545619D+00
MO Center= -2.9D-01, -1.5D-01, -1.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.266935 1 C s 39 -4.929093 2 C s
14 4.681959 1 C s 73 2.606699 3 C px
100 -2.606488 5 H s 90 -2.435982 4 H s
83 -2.403695 3 C dxy 45 -2.292513 2 C py
70 2.148360 3 C py 120 2.134390 7 H s
Vector 90 Occ=0.000000D+00 E= 1.598908D+00
MO Center= -4.5D-01, 7.0D-02, -3.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.082045 1 C s 10 -5.857536 1 C s
14 5.606161 1 C s 39 5.395234 2 C s
27 4.260249 1 C dyy 109 -4.080561 6 H s
68 -3.619431 3 C s 29 3.506994 1 C dzz
139 2.914729 9 H s 43 -2.871224 2 C s
Vector 91 Occ=0.000000D+00 E= 1.700340D+00
MO Center= -3.7D-01, 3.8D-01, 1.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.480544 1 C s 54 4.879001 2 C dxy
10 -4.395448 1 C s 6 4.083967 1 C s
68 3.886844 3 C s 25 3.837538 1 C dxy
27 3.423467 1 C dyy 72 -3.263759 3 C s
99 -3.023994 5 H s 56 -2.743134 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.876750D+00
MO Center= 1.6D-01, -7.9D-02, 5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.367119 7 H s 56 -7.542587 2 C dyy
82 6.950872 3 C dxx 139 -6.686840 9 H s
54 -6.171209 2 C dxy 10 -5.254436 1 C s
35 -4.454144 2 C s 39 4.133253 2 C s
64 3.230751 3 C s 68 -3.128754 3 C s
Vector 93 Occ=0.000000D+00 E= 1.974822D+00
MO Center= 4.8D-01, -2.9D-02, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.624866 2 C dxx 129 6.482493 8 H s
64 -6.333112 3 C s 43 5.993655 2 C s
85 -5.971502 3 C dyy 6 -5.529349 1 C s
14 -5.164302 1 C s 10 5.134828 1 C s
82 -5.023742 3 C dxx 35 4.559991 2 C s
Vector 94 Occ=0.000000D+00 E= 2.632260D+00
MO Center= -8.7D-01, 1.4D-01, -3.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.961281 6 H s 43 2.927246 2 C s
99 2.818615 5 H s 12 2.051826 1 C py
72 -2.028562 3 C s 119 2.014938 7 H s
68 -1.902410 3 C s 10 -1.760489 1 C s
139 -1.717578 9 H s 82 1.507358 3 C dxx
Vector 95 Occ=0.000000D+00 E= 2.641693D+00
MO Center= -1.2D+00, 3.6D-01, 5.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.775294 2 C s 72 -4.457483 3 C s
39 -3.705884 2 C s 89 2.611724 4 H s
109 -2.190490 6 H s 68 1.973179 3 C s
13 -1.833798 1 C pz 99 -1.513952 5 H s
17 1.404894 1 C pz 14 -1.388788 1 C s
Vector 96 Occ=0.000000D+00 E= 2.740168D+00
MO Center= 4.1D-01, -2.6D-01, 9.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.964430 7 H s 129 -3.841205 8 H s
10 -2.798658 1 C s 39 2.394230 2 C s
14 2.301524 1 C s 35 -2.008770 2 C s
64 1.952871 3 C s 56 -1.818369 2 C dyy
72 -1.510156 3 C s 82 1.432379 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.765474D+00
MO Center= 4.6D-01, 8.1D-03, 1.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.264800 2 C s 109 -1.265083 6 H s
38 -1.163507 2 C pz 14 -1.105128 1 C s
67 -1.011885 3 C pz 34 0.925948 2 C pz
26 0.858180 1 C dxz 68 -0.836835 3 C s
72 -0.831113 3 C s 63 0.822722 3 C pz
Vector 98 Occ=0.000000D+00 E= 2.825331D+00
MO Center= 1.1D+00, -2.1D-01, 1.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.417241 3 C s 139 4.506966 9 H s
43 -3.872729 2 C s 45 2.499137 2 C py
119 2.503059 7 H s 68 -2.234163 3 C s
39 2.084776 2 C s 41 -2.058522 2 C py
64 -1.986472 3 C s 129 1.852979 8 H s
Vector 99 Occ=0.000000D+00 E= 2.890595D+00
MO Center= 6.2D-01, -3.2D-01, 5.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.395594 3 C s 99 1.384798 5 H s
43 -1.323554 2 C s 67 -1.241353 3 C pz
38 1.211037 2 C pz 139 0.967882 9 H s
63 0.863026 3 C pz 34 -0.822832 2 C pz
12 0.748018 1 C py 129 0.727362 8 H s
Vector 100 Occ=0.000000D+00 E= 2.971681D+00
MO Center= 4.7D-01, -1.3D-01, 4.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.462026 2 C s 69 3.305346 3 C px
41 -3.133100 2 C py 119 2.643334 7 H s
129 2.574637 8 H s 43 -2.454086 2 C s
40 -2.186252 2 C px 68 -2.076417 3 C s
14 2.028770 1 C s 139 -1.993070 9 H s
Vector 101 Occ=0.000000D+00 E= 3.014560D+00
MO Center= -8.1D-01, 6.3D-02, -1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.270635 1 C s 6 -4.517850 1 C s
89 4.519566 4 H s 109 4.292600 6 H s
99 4.026336 5 H s 64 -3.733454 3 C s
129 3.503061 8 H s 43 -3.114544 2 C s
139 2.824771 9 H s 35 2.645131 2 C s
Vector 102 Occ=0.000000D+00 E= 3.102753D+00
MO Center= -1.5D-02, -5.1D-02, -7.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.251327 5 H s 12 1.496684 1 C py
64 -1.113645 3 C s 139 1.060886 9 H s
129 1.049354 8 H s 119 -1.044003 7 H s
82 -0.965010 3 C dxx 54 0.936935 2 C dxy
35 0.924556 2 C s 51 0.906324 2 C dyz
Vector 103 Occ=0.000000D+00 E= 3.152215D+00
MO Center= -1.1D-01, -7.3D-02, 2.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.360729 1 C s 43 2.266674 2 C s
72 -1.876465 3 C s 39 -1.855104 2 C s
40 1.605689 2 C px 119 -1.390436 7 H s
85 -1.278162 3 C dyy 89 1.243366 4 H s
35 1.203094 2 C s 109 -1.187895 6 H s
Vector 104 Occ=0.000000D+00 E= 3.158644D+00
MO Center= 1.4D-01, -6.6D-02, 3.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.509616 1 C s 53 1.971995 2 C dxx
119 -1.869851 7 H s 35 1.767222 2 C s
85 -1.593623 3 C dyy 40 1.460962 2 C px
70 -1.397397 3 C py 72 1.268858 3 C s
64 -1.172409 3 C s 43 -1.130863 2 C s
Vector 105 Occ=0.000000D+00 E= 3.169331D+00
MO Center= 2.6D-01, -2.7D-01, 6.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.354322 4 H s 26 1.402896 1 C dxz
13 -1.374551 1 C pz 10 -0.978808 1 C s
80 0.930016 3 C dyz 78 0.823489 3 C dxz
9 -0.795599 1 C pz 49 0.770772 2 C dxz
20 -0.607656 1 C dxz 84 -0.599512 3 C dxz
Vector 106 Occ=0.000000D+00 E= 3.192808D+00
MO Center= 2.6D-01, -5.8D-04, 3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.917230 3 C s 119 -2.385766 7 H s
10 2.345131 1 C s 64 -2.352608 3 C s
139 1.840053 9 H s 40 1.699573 2 C px
69 -1.595636 3 C px 82 -1.546808 3 C dxx
109 -1.540941 6 H s 53 1.301926 2 C dxx
Vector 107 Occ=0.000000D+00 E= 3.222354D+00
MO Center= -4.4D-01, 2.2D-02, -6.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.844495 3 C s 99 1.703994 5 H s
28 -1.154789 1 C dyz 25 -1.137999 1 C dxy
41 1.046178 2 C py 43 -0.966214 2 C s
83 -0.964617 3 C dxy 26 -0.865236 1 C dxz
14 0.856013 1 C s 69 -0.835930 3 C px
Vector 108 Occ=0.000000D+00 E= 3.300405D+00
MO Center= 8.4D-04, 7.9D-02, 2.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.819559 2 C px 10 1.545650 1 C s
68 1.490794 3 C s 69 -1.388257 3 C px
119 -1.392089 7 H s 43 -1.285762 2 C s
83 -1.196141 3 C dxy 41 0.974213 2 C py
11 0.925677 1 C px 85 -0.862388 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.379399D+00
MO Center= 4.2D-01, 2.7D-01, 2.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.955202 1 C s 39 -2.930723 2 C s
40 2.693383 2 C px 85 -1.966931 3 C dyy
129 1.731520 8 H s 120 -1.598798 7 H s
53 1.568304 2 C dxx 35 1.556682 2 C s
45 1.449453 2 C py 64 -1.378005 3 C s
Vector 110 Occ=0.000000D+00 E= 3.404252D+00
MO Center= -6.2D-02, -1.3D-01, 6.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.801551 1 C s 72 4.051309 3 C s
40 3.439116 2 C px 43 -3.304919 2 C s
68 -2.180598 3 C s 11 2.124408 1 C px
45 1.393670 2 C py 70 -1.378000 3 C py
27 -1.297060 1 C dyy 6 -1.245713 1 C s
Vector 111 Occ=0.000000D+00 E= 3.423417D+00
MO Center= 9.7D-02, -2.2D-02, 2.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.711721 3 C s 10 -4.239078 1 C s
72 -4.040916 3 C s 43 2.468815 2 C s
40 -2.191636 2 C px 11 -2.136783 1 C px
44 1.930269 2 C px 6 1.817282 1 C s
41 1.790378 2 C py 29 1.605575 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.499232D+00
MO Center= -2.6D-01, -2.6D-03, -5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.892187 9 H s 64 -1.821433 3 C s
39 1.803636 2 C s 68 -1.811962 3 C s
25 1.748182 1 C dxy 82 -1.605310 3 C dxx
41 -1.572243 2 C py 65 -1.567199 3 C px
145 -1.490374 9 H px 99 -1.314651 5 H s
Vector 113 Occ=0.000000D+00 E= 3.522887D+00
MO Center= -3.0D-01, 1.2D-01, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.189783 5 H s 13 2.071831 1 C pz
72 -2.018107 3 C s 109 1.978326 6 H s
43 1.936289 2 C s 27 -1.740459 1 C dyy
9 1.731554 1 C pz 129 -1.738184 8 H s
6 -1.427707 1 C s 55 1.360199 2 C dxz
Vector 114 Occ=0.000000D+00 E= 3.564440D+00
MO Center= -4.5D-01, 1.5D-01, -2.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.361448 3 C s 39 2.206770 2 C s
99 2.172142 5 H s 89 -1.936941 4 H s
9 1.913081 1 C pz 26 -1.726696 1 C dxz
12 1.294233 1 C py 8 1.260526 1 C py
41 -1.111592 2 C py 28 -1.094488 1 C dyz
Vector 115 Occ=0.000000D+00 E= 3.598504D+00
MO Center= 8.6D-02, -9.2D-02, 4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.725877 4 H s 39 2.502985 2 C s
43 -2.263759 2 C s 129 -2.133558 8 H s
66 -1.990924 3 C py 9 -1.865126 1 C pz
119 -1.812170 7 H s 35 1.491531 2 C s
83 1.449437 3 C dxy 13 -1.346444 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.632598D+00
MO Center= -6.3D-01, 2.8D-01, -5.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.281507 6 H s 8 -2.700322 1 C py
12 -2.593827 1 C py 28 2.476716 1 C dyz
14 2.290347 1 C s 99 -2.136623 5 H s
44 1.467103 2 C px 39 1.454114 2 C s
72 -1.385076 3 C s 53 1.292421 2 C dxx
Vector 117 Occ=0.000000D+00 E= 3.663246D+00
MO Center= -8.9D-02, 2.2D-02, 9.2D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.581728 8 H s 64 4.285043 3 C s
85 3.784171 3 C dyy 43 3.520346 2 C s
53 -3.499463 2 C dxx 119 3.253565 7 H s
14 -3.185964 1 C s 39 -3.192248 2 C s
139 -2.821504 9 H s 82 2.699796 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.672058D+00
MO Center= 3.1D-01, -8.7D-02, 2.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.193714 3 C s 139 -1.960296 9 H s
99 -1.775354 5 H s 82 1.729851 3 C dxx
129 -1.596461 8 H s 39 -1.453534 2 C s
43 1.455957 2 C s 53 -1.258576 2 C dxx
85 1.231529 3 C dyy 8 -1.056105 1 C py
Vector 119 Occ=0.000000D+00 E= 3.732072D+00
MO Center= -2.6D-01, 1.7D-01, -8.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.895083 2 C dxy 119 -2.897992 7 H s
25 2.023385 1 C dxy 37 2.033440 2 C py
56 1.333720 2 C dyy 43 1.311256 2 C s
72 -1.311156 3 C s 139 -1.244476 9 H s
35 1.088138 2 C s 109 1.062686 6 H s
Vector 120 Occ=0.000000D+00 E= 3.776227D+00
MO Center= 1.7D-01, -7.3D-02, 5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.846634 2 C dxy 68 3.026521 3 C s
83 -2.887364 3 C dxy 41 2.584442 2 C py
139 2.438411 9 H s 39 -2.350818 2 C s
70 2.292225 3 C py 14 2.256655 1 C s
37 2.095721 2 C py 44 2.066250 2 C px
Vector 121 Occ=0.000000D+00 E= 3.811012D+00
MO Center= -6.1D-01, 1.7D-01, -9.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.009789 7 H s 56 2.957036 2 C dyy
43 2.755832 2 C s 14 -2.099986 1 C s
129 -1.914286 8 H s 35 1.697468 2 C s
72 -1.584353 3 C s 6 1.550846 1 C s
83 1.492701 3 C dxy 39 -1.440779 2 C s
Vector 122 Occ=0.000000D+00 E= 3.835882D+00
MO Center= -1.6D-01, -7.4D-02, -5.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.693903 9 H s 82 -3.282519 3 C dxx
119 -2.483200 7 H s 56 2.251467 2 C dyy
65 -1.916648 3 C px 54 1.743021 2 C dxy
64 -1.438248 3 C s 145 -1.320133 9 H px
6 1.207381 1 C s 72 1.101040 3 C s
Vector 123 Occ=0.000000D+00 E= 3.937208D+00
MO Center= 9.8D-01, -2.9D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.980395 2 C s 72 -0.823694 3 C s
124 -0.652819 7 H pz 134 -0.655884 8 H pz
144 -0.647695 9 H pz 14 -0.564376 1 C s
55 -0.562998 2 C dxz 137 0.565263 8 H pz
127 0.547795 7 H pz 6 -0.518080 1 C s
Vector 124 Occ=0.000000D+00 E= 3.954973D+00
MO Center= 6.4D-01, -3.3D-01, 3.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.376125 1 C s 10 1.270931 1 C s
68 -1.153717 3 C s 43 -0.893896 2 C s
65 -0.818670 3 C px 6 -0.805321 1 C s
53 0.785831 2 C dxx 143 0.775991 9 H py
56 -0.769061 2 C dyy 39 0.684693 2 C s
Vector 125 Occ=0.000000D+00 E= 3.964783D+00
MO Center= -1.1D+00, -5.1D-02, 6.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.293329 3 C s 43 1.220464 2 C s
72 -0.853287 3 C s 26 0.838970 1 C dxz
39 0.755952 2 C s 102 -0.694902 5 H px
92 0.682315 4 H px 119 0.608816 7 H s
41 -0.550915 2 C py 54 -0.548737 2 C dxy
Vector 126 Occ=0.000000D+00 E= 3.996173D+00
MO Center= 1.0D+00, -9.4D-01, 1.6D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.935069 3 C dxz 78 0.862314 3 C dxz
144 -0.736539 9 H pz 134 0.692513 8 H pz
147 0.651643 9 H pz 137 -0.633316 8 H pz
86 -0.598992 3 C dyz 80 0.578033 3 C dyz
72 -0.455042 3 C s 54 0.391654 2 C dxy
Vector 127 Occ=0.000000D+00 E= 4.008571D+00
MO Center= 6.9D-01, 2.2D-01, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.045780 3 C s 43 -0.895896 2 C s
124 0.844504 7 H pz 127 -0.758065 7 H pz
57 0.735884 2 C dyz 51 -0.667183 2 C dyz
134 -0.527233 8 H pz 144 -0.470767 9 H pz
45 0.444472 2 C py 147 0.422176 9 H pz
Vector 128 Occ=0.000000D+00 E= 4.045130D+00
MO Center= -6.1D-01, 2.3D-01, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.880383 1 C s 39 -2.893358 2 C s
68 1.914597 3 C s 119 1.460525 7 H s
72 -1.452850 3 C s 43 -1.412666 2 C s
139 -1.395005 9 H s 54 -1.356893 2 C dxy
36 -1.345638 2 C px 7 -1.252076 1 C px
Vector 129 Occ=0.000000D+00 E= 4.070025D+00
MO Center= -7.9D-01, 4.9D-01, -2.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.473134 3 C s 43 -3.850462 2 C s
45 2.115776 2 C py 54 -1.663118 2 C dxy
40 1.500846 2 C px 10 1.266393 1 C s
6 -1.199146 1 C s 39 1.189028 2 C s
73 -1.151469 3 C px 82 1.115232 3 C dxx
Vector 130 Occ=0.000000D+00 E= 4.111177D+00
MO Center= -1.1D+00, 5.6D-01, -2.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.078968 1 C s 13 -0.946525 1 C pz
39 0.940048 2 C s 119 0.892922 7 H s
56 -0.865724 2 C dyy 35 -0.828830 2 C s
40 -0.756228 2 C px 64 0.717133 3 C s
114 -0.718748 6 H pz 10 -0.682234 1 C s
Vector 131 Occ=0.000000D+00 E= 4.127532D+00
MO Center= -3.8D-01, -2.5D-01, -8.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.985850 2 C s 10 -1.437100 1 C s
40 -1.347630 2 C px 56 -1.293835 2 C dyy
35 -1.100419 2 C s 119 1.100397 7 H s
68 -1.061346 3 C s 64 0.983106 3 C s
27 0.973386 1 C dyy 69 0.829118 3 C px
Vector 132 Occ=0.000000D+00 E= 4.161408D+00
MO Center= -4.3D-01, 1.7D-01, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.887207 7 H s 39 1.861460 2 C s
56 -1.862616 2 C dyy 54 -1.541284 2 C dxy
10 -1.330005 1 C s 129 1.335518 8 H s
85 -1.219396 3 C dyy 40 -1.140760 2 C px
83 -1.134225 3 C dxy 12 1.071976 1 C py
Vector 133 Occ=0.000000D+00 E= 4.197661D+00
MO Center= -4.7D-01, 4.6D-01, -9.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.351700 1 C s 68 -3.081759 3 C s
40 1.953124 2 C px 11 1.636545 1 C px
41 -1.510045 2 C py 72 1.189825 3 C s
70 -1.173886 3 C py 54 0.946696 2 C dxy
44 -0.763379 2 C px 105 -0.721759 5 H px
Vector 134 Occ=0.000000D+00 E= 4.246830D+00
MO Center= 1.1D-01, -2.6D-02, 7.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.836758 3 C s 39 5.610389 2 C s
72 2.528539 3 C s 41 -2.440303 2 C py
43 -2.391743 2 C s 64 2.307411 3 C s
35 -2.288512 2 C s 53 -2.056946 2 C dxx
119 1.988731 7 H s 70 -1.917999 3 C py
Vector 135 Occ=0.000000D+00 E= 4.436732D+00
MO Center= 1.2D-02, 1.2D-03, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.205303 2 C s 139 2.842577 9 H s
14 2.407414 1 C s 68 -2.346204 3 C s
43 -2.257139 2 C s 82 -2.150684 3 C dxx
119 -2.032508 7 H s 129 1.726269 8 H s
54 1.461489 2 C dxy 145 -1.271762 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641559D+00
MO Center= 7.1D-01, -3.5D-01, 9.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.299697 1 C s 43 -3.807039 2 C s
129 -2.385924 8 H s 68 2.273877 3 C s
53 -1.915496 2 C dxx 85 1.914836 3 C dyy
44 1.888745 2 C px 35 -1.763790 2 C s
139 -1.676522 9 H s 6 1.558427 1 C s
Vector 137 Occ=0.000000D+00 E= 4.904677D+00
MO Center= 5.8D-02, 3.4D-01, 1.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.068468 2 C dxx 6 1.898210 1 C s
139 -1.763223 9 H s 7 1.662946 1 C px
10 -1.657986 1 C s 24 1.577000 1 C dxx
36 1.452350 2 C px 64 1.325856 3 C s
82 1.310776 3 C dxx 35 -1.260366 2 C s
Vector 138 Occ=0.000000D+00 E= 5.056982D+00
MO Center= -6.2D-01, -2.8D-01, -4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.506842 2 C px 14 1.233893 1 C s
9 -1.047222 1 C pz 74 -0.883368 3 C py
72 -0.867300 3 C s 73 -0.834790 3 C px
99 -0.812830 5 H s 130 -0.795793 8 H s
66 0.746890 3 C py 140 0.712191 9 H s
Vector 139 Occ=0.000000D+00 E= 5.080417D+00
MO Center= -7.2D-01, 1.4D-01, 9.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.985773 2 C s 72 -2.431678 3 C s
119 1.319727 7 H s 73 1.288682 3 C px
45 -1.135622 2 C py 9 -1.037693 1 C pz
14 -1.026171 1 C s 109 -0.952687 6 H s
39 -0.912500 2 C s 56 -0.851435 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.148197D+00
MO Center= -5.8D-01, 2.5D-02, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.629948 2 C dxy 119 -1.783948 7 H s
8 1.392001 1 C py 66 1.330323 3 C py
44 1.164071 2 C px 82 -1.158405 3 C dxx
139 1.102008 9 H s 14 0.976777 1 C s
56 0.955581 2 C dyy 22 -0.936917 1 C dyz
Vector 141 Occ=0.000000D+00 E= 5.191452D+00
MO Center= 9.2D-01, -7.0D-03, 9.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.366560 2 C py 66 2.078224 3 C py
43 -1.964623 2 C s 83 -1.927321 3 C dxy
65 -1.825215 3 C px 35 -1.523046 2 C s
39 1.392881 2 C s 54 1.376782 2 C dxy
56 -1.302685 2 C dyy 72 1.278203 3 C s
Vector 142 Occ=0.000000D+00 E= 8.651169D+00
MO Center= 6.9D-01, -2.0D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.341505 3 C s 39 4.633213 2 C s
35 4.478047 2 C s 43 -4.386288 2 C s
68 3.434531 3 C s 14 2.768562 1 C s
76 -2.282766 3 C dxx 79 -2.256445 3 C dyy
81 -2.262055 3 C dzz 47 -2.229497 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811650D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.034200 1 C s 6 6.605376 1 C s
21 -3.155741 1 C dyy 23 -3.165257 1 C dzz
18 -3.123324 1 C dxx 27 -2.515070 1 C dyy
29 -2.423075 1 C dzz 24 -2.398196 1 C dxx
43 -2.352624 2 C s 2 -1.790753 1 C s
Vector 144 Occ=0.000000D+00 E= 8.951203D+00
MO Center= 6.2D-01, -1.5D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.806675 2 C s 68 -5.910847 3 C s
35 4.379987 2 C s 64 -4.282210 3 C s
72 3.350395 3 C s 43 -3.321466 2 C s
10 -2.445269 1 C s 50 -2.306789 2 C dyy
52 -2.295784 2 C dzz 47 -2.261842 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463161D+01
MO Center= 6.7D-01, -2.4D-01, 8.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.173622 2 C s 39 5.021298 2 C s
64 4.962839 3 C s 68 4.612491 3 C s
35 3.529349 2 C s 14 3.284507 1 C s
60 -3.269114 3 C s 31 -2.889879 2 C s
53 -2.030074 2 C dxx 56 -2.003181 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531233D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.570234 1 C s 6 5.783352 1 C s
2 -4.444074 1 C s 27 -2.805060 1 C dyy
23 -2.727931 1 C dzz 21 -2.708008 1 C dyy
39 -2.692292 2 C s 18 -2.672412 1 C dxx
24 -2.642701 1 C dxx 29 -2.611331 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.562100D+01
MO Center= 6.4D-01, -1.4D-01, 7.2D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.165062 2 C s 68 -6.913950 3 C s
43 -4.923174 2 C s 72 4.496539 3 C s
35 4.178233 2 C s 64 -3.775986 3 C s
31 -3.390728 2 C s 60 3.065323 3 C s
53 -2.442997 2 C dxx 58 -2.309210 2 C dzz
center of mass
--------------
x = 0.05169672 y = -0.00170666 z = 0.00460359
moments of inertia (a.u.)
------------------
69.382179445722 59.452948327413 -19.293226344683
59.452948327413 165.194191574020 9.868589758691
-19.293226344683 9.868589758691 218.225698359427
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.143753 -0.071876 -0.071876 -0.000000
1 0 1 0 0.072668 0.036334 0.036334 0.000000
1 0 0 1 -0.004067 -0.002034 -0.002034 0.000000
2 2 0 0 -14.614902 -58.036537 -58.036537 101.458171
2 1 1 0 0.051280 17.728189 17.728189 -35.405098
2 1 0 1 0.178192 -5.950846 -5.950846 12.079883
2 0 2 0 -14.251818 -28.806187 -28.806187 43.360557
2 0 1 1 -0.171117 3.019414 3.019414 -6.209945
2 0 0 2 -16.363728 -11.760034 -11.760034 7.156340
Task times cpu: 17.7s wall: 18.2s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17382175 0.38325146 -0.14415383
2 C 6.0000 0.31658325 0.35329046 0.00504817
3 C 6.0000 1.05042925 -0.74285254 0.15664917
4 H 1.0000 -1.67050875 0.25883546 0.82077817
5 H 1.0000 -1.51701275 -0.43660854 -0.78047183
6 H 1.0000 -1.51294075 1.31992746 -0.58588083
7 H 1.0000 0.81606025 1.31746846 -0.00576883
8 H 1.0000 0.60064625 -1.72823654 0.17595017
9 H 1.0000 2.12461125 -0.69352254 0.27013217
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8655298758
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81269
13 Bend 2 1 6 111.53989
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 78.41781
24 Torsion 3 2 1 5 -40.00216
25 Torsion 3 2 1 6 -160.51676
26 Torsion 4 1 2 7 -101.02416
27 Torsion 5 1 2 7 140.55588
28 Torsion 6 1 2 7 20.04128
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17382175 0.38325146 -0.14415383
C 0.31658325 0.35329046 0.00504817
C 1.05042925 -0.74285254 0.15664917
H -1.67050875 0.25883546 0.82077817
H -1.51701275 -0.43660854 -0.78047183
H -1.51294075 1.31992746 -0.58588083
H 0.81606025 1.31746846 -0.00576883
H 0.60064625 -1.72823654 0.17595017
H 2.12461125 -0.69352254 0.27013217
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 567.6
Time prior to 1st pass: 567.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9490432701 -1.89D+02 3.96D-04 8.11D-03 571.9
d= 0,ls=0.0,diis 2 -117.9505727627 -1.53D-03 5.78D-05 5.57D-05 576.1
d= 0,ls=0.0,diis 3 -117.9505886111 -1.58D-05 1.31D-05 4.15D-06 580.4
d= 0,ls=0.0,diis 4 -117.9505886141 -3.01D-09 6.99D-06 4.31D-06 584.6
Total DFT energy = -117.950588614141
One electron energy = -297.150598569440
Coulomb energy = 126.844147208799
Exchange-Corr. energy = -18.509667129282
Nuclear repulsion energy = 70.865529875782
Numeric. integr. density = 23.999997841391
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017853D+01
MO Center= 3.2D-01, 3.5D-01, 5.1D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452883 2 C s
39 0.068913 2 C s 43 -0.048543 2 C s
35 0.030030 2 C s 72 0.025508 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016871D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452972 1 C s
10 0.058662 1 C s 6 0.035213 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016259D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564848 3 C s 60 0.452946 3 C s
68 0.058486 3 C s 64 0.036611 3 C s
Vector 4 Occ=2.000000D+00 E=-7.908541D-01
MO Center= 8.0D-02, 6.1D-02, 3.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343716 2 C s 64 0.256618 3 C s
6 0.253929 1 C s 39 0.137490 2 C s
31 -0.128616 2 C s 68 0.097517 3 C s
60 -0.096694 3 C s 2 -0.093471 1 C s
30 -0.086614 2 C s 10 0.082419 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894370D-01
MO Center= -2.6D-01, 5.1D-03, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341211 1 C s 64 -0.307703 3 C s
10 0.150062 1 C s 2 -0.126123 1 C s
68 -0.115929 3 C s 36 -0.111871 2 C px
60 0.110555 3 C s 109 0.087157 6 H s
1 -0.084150 1 C s 32 -0.080137 2 C px
Vector 6 Occ=2.000000D+00 E=-5.574130D-01
MO Center= 3.8D-01, -7.4D-02, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301458 2 C s 64 -0.233181 3 C s
119 0.138743 7 H s 39 0.133943 2 C s
6 -0.129137 1 C s 129 -0.116315 8 H s
66 0.115143 3 C py 118 0.114444 7 H s
68 -0.109366 3 C s 31 -0.101811 2 C s
Vector 7 Occ=2.000000D+00 E=-4.709145D-01
MO Center= 4.6D-01, -6.7D-03, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204542 3 C px 139 0.172852 9 H s
37 0.161273 2 C py 61 0.150863 3 C px
8 0.124736 1 C py 138 0.124799 9 H s
119 0.121178 7 H s 109 0.119721 6 H s
33 0.119014 2 C py 69 0.096466 3 C px
Vector 8 Occ=2.000000D+00 E=-4.280184D-01
MO Center= -1.0D-02, -3.1D-01, 3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.221970 3 C py 129 -0.181746 8 H s
36 0.168965 2 C px 62 0.163029 3 C py
7 -0.158182 1 C px 128 -0.124722 8 H s
32 0.118784 2 C px 37 -0.116165 2 C py
8 -0.113705 1 C py 70 0.112842 3 C py
Vector 9 Occ=2.000000D+00 E=-4.171122D-01
MO Center= -1.1D+00, 2.4D-01, 1.8D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274548 1 C pz 89 0.209496 4 H s
5 0.195886 1 C pz 13 0.167441 1 C pz
99 -0.160227 5 H s 88 0.147466 4 H s
98 -0.111750 5 H s 38 0.102235 2 C pz
90 0.089830 4 H s 109 -0.076521 6 H s
Vector 10 Occ=2.000000D+00 E=-3.770510D-01
MO Center= -4.9D-01, 3.0D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.221011 1 C py 109 0.203808 6 H s
4 0.158251 1 C py 65 -0.158189 3 C px
12 0.148163 1 C py 108 0.147362 6 H s
99 -0.128376 5 H s 37 -0.125055 2 C py
139 -0.122056 9 H s 61 -0.115889 3 C px
Vector 11 Occ=2.000000D+00 E=-3.482637D-01
MO Center= 3.1D-01, -9.6D-03, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.183406 7 H s 7 0.173184 1 C px
36 -0.165039 2 C px 129 -0.143446 8 H s
37 -0.133225 2 C py 118 -0.133186 7 H s
139 0.133654 9 H s 3 0.119520 1 C px
65 0.114398 3 C px 32 -0.113575 2 C px
Vector 12 Occ=2.000000D+00 E=-2.616116D-01
MO Center= 5.2D-01, -2.1D-01, 8.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275120 3 C pz 38 0.252810 2 C pz
71 0.236027 3 C pz 42 0.214013 2 C pz
63 0.183092 3 C pz 34 0.167394 2 C pz
89 -0.103064 4 H s 90 -0.091388 4 H s
9 -0.084324 1 C pz 88 -0.068358 4 H s
Vector 13 Occ=0.000000D+00 E=-5.650906D-03
MO Center= 3.7D-01, -3.0D-01, 2.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.377130 1 C s 91 -0.916064 4 H s
46 0.704327 2 C pz 75 -0.658461 3 C pz
101 0.492642 5 H s 42 0.386796 2 C pz
71 -0.341579 3 C pz 90 -0.325301 4 H s
44 0.320593 2 C px 43 -0.312468 2 C s
Vector 14 Occ=0.000000D+00 E=-4.422995D-03
MO Center= -5.6D-01, 3.9D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.695714 1 C s 43 -3.802638 2 C s
72 2.743583 3 C s 44 1.660476 2 C px
121 -1.473582 7 H s 45 1.193587 2 C py
131 -1.092766 8 H s 101 -1.085521 5 H s
111 -1.041748 6 H s 91 -0.811609 4 H s
Vector 15 Occ=0.000000D+00 E= 1.517416D-02
MO Center= 4.9D-01, 4.5D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.249513 1 C s 121 2.601672 7 H s
72 -2.285552 3 C s 141 1.595098 9 H s
43 -1.418834 2 C s 101 -1.355806 5 H s
45 -1.347415 2 C py 91 -1.041268 4 H s
131 -0.645834 8 H s 111 -0.524612 6 H s
Vector 16 Occ=0.000000D+00 E= 1.728204D-02
MO Center= 4.9D-01, -6.8D-01, -3.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.481373 3 C s 131 -2.279103 8 H s
43 -1.753828 2 C s 111 1.756049 6 H s
141 -1.540799 9 H s 121 1.143917 7 H s
74 -0.537725 3 C py 15 0.488886 1 C px
16 -0.430250 1 C py 44 0.332060 2 C px
Vector 17 Occ=0.000000D+00 E= 3.778561D-02
MO Center= -1.5D+00, 3.9D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.810297 2 C s 72 -5.028240 3 C s
91 -4.061562 4 H s 111 2.406185 6 H s
101 1.825866 5 H s 17 1.595313 1 C pz
73 1.597714 3 C px 45 -1.528332 2 C py
14 -1.378303 1 C s 131 0.963912 8 H s
Vector 18 Occ=0.000000D+00 E= 4.559553D-02
MO Center= 8.6D-01, -3.0D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.985995 9 H s 43 5.537235 2 C s
131 -4.978312 8 H s 121 -4.867565 7 H s
73 -3.526867 3 C px 44 3.385312 2 C px
74 -3.080891 3 C py 72 -2.948851 3 C s
45 1.817062 2 C py 111 1.356063 6 H s
Vector 19 Occ=0.000000D+00 E= 5.306902D-02
MO Center= -8.1D-01, -3.6D-01, -8.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.015546 2 C s 101 -4.055669 5 H s
111 3.901153 6 H s 72 -3.538435 3 C s
131 3.378654 8 H s 73 2.005754 3 C px
14 -1.946088 1 C s 16 -1.683209 1 C py
141 -1.605675 9 H s 44 -1.245707 2 C px
Vector 20 Occ=0.000000D+00 E= 8.002867D-02
MO Center= -7.3D-01, -1.3D-01, -6.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.809996 3 C s 14 -3.627828 1 C s
43 -2.980624 2 C s 15 -2.751573 1 C px
44 -2.625283 2 C px 45 2.338246 2 C py
91 -2.229965 4 H s 74 2.062628 3 C py
131 1.772091 8 H s 16 -1.599445 1 C py
Vector 21 Occ=0.000000D+00 E= 8.767765D-02
MO Center= 3.3D-01, -2.1D-01, 2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.981048 2 C s 72 -7.116025 3 C s
14 -3.492790 1 C s 45 -3.301662 2 C py
101 2.666228 5 H s 16 2.113082 1 C py
121 1.801598 7 H s 73 1.465354 3 C px
74 -1.458172 3 C py 91 -1.246898 4 H s
Vector 22 Occ=0.000000D+00 E= 9.027261D-02
MO Center= 9.5D-02, -1.3D-01, 6.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.753288 2 C s 72 -17.005023 3 C s
14 -15.545281 1 C s 45 -7.948197 2 C py
121 6.739295 7 H s 73 5.830950 3 C px
44 -4.912896 2 C px 15 -4.860114 1 C px
141 -3.500986 9 H s 111 -2.734829 6 H s
Vector 23 Occ=0.000000D+00 E= 1.065229D-01
MO Center= -4.9D-01, 9.5D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.568453 2 C s 14 -8.948530 1 C s
72 -6.397378 3 C s 101 -3.492914 5 H s
45 -3.200963 2 C py 17 -2.758587 1 C pz
73 2.729688 3 C px 141 -2.641324 9 H s
91 2.627019 4 H s 131 2.552445 8 H s
Vector 24 Occ=0.000000D+00 E= 1.148311D-01
MO Center= 1.5D-01, 2.4D-01, -4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.366076 1 C s 72 -5.621542 3 C s
44 5.403012 2 C px 43 -5.124200 2 C s
45 -3.219767 2 C py 16 3.047427 1 C py
73 -2.086342 3 C px 101 1.511508 5 H s
15 1.482183 1 C px 46 1.466481 2 C pz
Vector 25 Occ=0.000000D+00 E= 1.233680D-01
MO Center= -8.7D-01, 4.1D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.745392 1 C s 111 -3.389167 6 H s
101 -2.971383 5 H s 44 2.622017 2 C px
72 2.616171 3 C s 141 -2.603300 9 H s
91 -2.364635 4 H s 39 -1.332077 2 C s
68 -1.239530 3 C s 74 -1.244304 3 C py
Vector 26 Occ=0.000000D+00 E= 1.368966D-01
MO Center= 4.0D-01, 5.9D-01, -7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.654788 1 C s 72 -7.209094 3 C s
121 6.138778 7 H s 45 -4.745926 2 C py
43 -2.905156 2 C s 101 -2.898640 5 H s
74 -2.137445 3 C py 131 -2.066080 8 H s
141 1.842139 9 H s 39 1.545355 2 C s
Vector 27 Occ=0.000000D+00 E= 1.388037D-01
MO Center= 3.3D-01, -6.2D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.430254 1 C s 72 -11.116425 3 C s
44 9.624821 2 C px 15 5.983795 1 C px
74 -5.665729 3 C py 46 4.203979 2 C pz
91 3.456733 4 H s 43 -3.417646 2 C s
131 -3.195835 8 H s 17 -2.660421 1 C pz
Vector 28 Occ=0.000000D+00 E= 1.408612D-01
MO Center= 3.8D-01, -4.2D-01, -2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.277916 1 C s 72 -11.678899 3 C s
44 5.191485 2 C px 111 -4.429734 6 H s
141 4.298554 9 H s 43 -3.116453 2 C s
131 2.691204 8 H s 73 -2.613755 3 C px
16 2.487733 1 C py 91 2.421336 4 H s
Vector 29 Occ=0.000000D+00 E= 1.451135D-01
MO Center= 5.1D-01, -7.3D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.344684 1 C s 72 -19.890278 3 C s
44 16.299353 2 C px 74 -9.682752 3 C py
131 -7.346397 8 H s 15 7.238019 1 C px
45 -5.921146 2 C py 101 4.796044 5 H s
16 3.278934 1 C py 75 2.325872 3 C pz
Vector 30 Occ=0.000000D+00 E= 1.591500D-01
MO Center= 8.2D-01, -4.8D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.673560 3 C s 73 -11.079056 3 C px
141 9.879008 9 H s 14 -9.703526 1 C s
45 8.961859 2 C py 131 -8.538087 8 H s
121 -7.152442 7 H s 74 -3.447639 3 C py
15 -3.015893 1 C px 91 2.789272 4 H s
Vector 31 Occ=0.000000D+00 E= 1.679277D-01
MO Center= -5.3D-02, 1.3D-01, 4.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -37.462741 3 C s 43 36.128390 2 C s
44 8.992044 2 C px 74 -8.428075 3 C py
45 -6.312955 2 C py 111 5.216417 6 H s
91 -5.030328 4 H s 121 -3.871308 7 H s
17 3.798269 1 C pz 73 3.794321 3 C px
Vector 32 Occ=0.000000D+00 E= 1.830517D-01
MO Center= -1.0D+00, 1.5D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.220285 3 C s 43 -9.869129 2 C s
45 7.171135 2 C py 101 -5.032885 5 H s
74 4.279906 3 C py 121 -4.272563 7 H s
131 3.007039 8 H s 44 -2.571411 2 C px
16 -2.494962 1 C py 111 2.157571 6 H s
Vector 33 Occ=0.000000D+00 E= 2.044281D-01
MO Center= -2.2D-01, -2.3D-01, -6.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.743880 3 C s 43 -17.100108 2 C s
14 -9.908102 1 C s 45 9.816992 2 C py
44 -9.429865 2 C px 74 7.740401 3 C py
15 -3.464756 1 C px 73 -3.295264 3 C px
68 -2.980730 3 C s 111 -2.437721 6 H s
Vector 34 Occ=0.000000D+00 E= 2.147337D-01
MO Center= 7.3D-01, -1.2D-01, -7.5D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 50.749103 2 C s 14 -32.638694 1 C s
72 -29.179470 3 C s 45 -10.165322 2 C py
44 -9.573702 2 C px 15 -9.055921 1 C px
121 5.077036 7 H s 140 3.774221 9 H s
39 -3.699909 2 C s 73 3.125464 3 C px
Vector 35 Occ=0.000000D+00 E= 2.195199D-01
MO Center= -3.6D-01, 4.3D-01, 1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 36.928431 2 C s 72 -28.892454 3 C s
14 -9.088083 1 C s 73 8.419555 3 C px
45 -7.395561 2 C py 74 -3.400129 3 C py
141 -3.309046 9 H s 90 -2.592058 4 H s
131 2.588984 8 H s 110 2.558788 6 H s
Vector 36 Occ=0.000000D+00 E= 2.570190D-01
MO Center= -5.1D-01, 1.8D-01, 4.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.413578 1 C s 44 15.714341 2 C px
43 -14.337048 2 C s 15 7.869995 1 C px
72 -7.305926 3 C s 74 -6.266590 3 C py
121 -6.071451 7 H s 73 -5.732244 3 C px
131 -5.653406 8 H s 141 4.859659 9 H s
Vector 37 Occ=0.000000D+00 E= 2.921157D-01
MO Center= -9.6D-01, 3.1D-01, -2.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.834398 1 C s 43 -13.341473 2 C s
10 8.039848 1 C s 73 6.730706 3 C px
45 -6.145419 2 C py 39 -5.922076 2 C s
121 5.875427 7 H s 90 -5.162513 4 H s
141 -5.168894 9 H s 100 -4.907676 5 H s
Vector 38 Occ=0.000000D+00 E= 3.465632D-01
MO Center= 2.8D-01, -1.5D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.472547 1 C s 44 14.422128 2 C px
43 -13.561363 2 C s 73 -11.704581 3 C px
45 8.249056 2 C py 131 -7.757116 8 H s
74 -7.260445 3 C py 141 6.852996 9 H s
121 -6.677392 7 H s 10 6.010403 1 C s
Vector 39 Occ=0.000000D+00 E= 3.606674D-01
MO Center= 4.3D-01, -5.4D-01, 2.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.802722 3 C s 68 -9.226380 3 C s
39 8.026053 2 C s 43 -8.058989 2 C s
44 -6.102927 2 C px 14 -6.005782 1 C s
74 4.981230 3 C py 41 -4.382523 2 C py
45 4.053124 2 C py 70 -4.009919 3 C py
Vector 40 Occ=0.000000D+00 E= 4.114874D-01
MO Center= 1.0D-01, 2.5D-01, -1.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.094770 2 C s 72 -9.861407 3 C s
45 -6.221971 2 C py 68 -6.024032 3 C s
73 3.487902 3 C px 14 -3.354704 1 C s
121 3.299794 7 H s 64 2.472704 3 C s
141 -2.235654 9 H s 100 -2.058681 5 H s
Vector 41 Occ=0.000000D+00 E= 4.298734D-01
MO Center= -2.1D-01, 1.4D-02, -1.7D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.096773 2 C s 14 -9.194755 1 C s
39 -5.572434 2 C s 73 -3.960268 3 C px
10 -3.830945 1 C s 141 3.620955 9 H s
35 2.615792 2 C s 72 -2.522734 3 C s
130 -2.426339 8 H s 74 -2.265417 3 C py
Vector 42 Occ=0.000000D+00 E= 4.384042D-01
MO Center= 4.9D-02, 2.2D-01, 3.3D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.102620 3 C s 43 -9.020016 2 C s
10 5.566139 1 C s 45 4.788092 2 C py
14 4.011401 1 C s 39 -3.530469 2 C s
74 3.312377 3 C py 121 -3.182932 7 H s
120 -2.767594 7 H s 110 -2.590614 6 H s
Vector 43 Occ=0.000000D+00 E= 4.542125D-01
MO Center= -1.0D+00, 4.3D-01, -8.8D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.419192 2 C s 72 -11.629537 3 C s
45 -5.546720 2 C py 68 -3.927213 3 C s
17 3.443211 1 C pz 74 -3.063000 3 C py
101 2.670246 5 H s 91 -2.316996 4 H s
90 -2.285166 4 H s 44 2.054714 2 C px
Vector 44 Occ=0.000000D+00 E= 4.794482D-01
MO Center= -3.7D-01, 1.8D-02, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.023767 2 C s 72 -6.662165 3 C s
73 2.970607 3 C px 16 -2.596552 1 C py
111 2.280360 6 H s 39 -2.085173 2 C s
141 -1.840811 9 H s 74 -1.735612 3 C py
68 -1.698033 3 C s 14 -1.629778 1 C s
Vector 45 Occ=0.000000D+00 E= 4.981854D-01
MO Center= 4.5D-01, -5.1D-01, 1.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.312246 3 C s 43 -17.209241 2 C s
45 7.019186 2 C py 10 5.896942 1 C s
14 4.934634 1 C s 140 -2.770945 9 H s
121 -2.722089 7 H s 131 -2.215495 8 H s
39 -2.143932 2 C s 16 -2.125341 1 C py
Vector 46 Occ=0.000000D+00 E= 5.274585D-01
MO Center= 3.1D-02, -4.0D-02, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.408501 1 C s 43 -11.014607 2 C s
14 8.123120 1 C s 39 -3.791783 2 C s
72 3.688766 3 C s 6 -3.466897 1 C s
120 3.317489 7 H s 130 -2.771881 8 H s
90 -2.294419 4 H s 45 -2.187201 2 C py
Vector 47 Occ=0.000000D+00 E= 5.323543D-01
MO Center= 6.3D-01, 9.2D-02, 3.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.432514 2 C s 72 -4.200591 3 C s
14 -2.893763 1 C s 10 -2.275823 1 C s
39 1.879336 2 C s 13 1.527034 1 C pz
110 1.404056 6 H s 120 -1.337066 7 H s
73 1.000113 3 C px 42 -0.908055 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.423417D-01
MO Center= 4.9D-01, -7.7D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.628178 3 C s 68 11.703391 3 C s
43 7.135288 2 C s 39 -6.806715 2 C s
10 6.366799 1 C s 64 -4.197303 3 C s
14 4.162499 1 C s 44 3.112609 2 C px
35 2.724191 2 C s 85 -2.342094 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.508838D-01
MO Center= -7.2D-01, 2.3D-01, 1.4D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.736665 1 C s 68 -4.375364 3 C s
6 -3.769866 1 C s 90 -2.561478 4 H s
140 2.561084 9 H s 43 2.547456 2 C s
39 -2.341284 2 C s 24 -2.307218 1 C dxx
110 -2.251536 6 H s 11 -1.937997 1 C px
Vector 50 Occ=0.000000D+00 E= 5.593763D-01
MO Center= 5.0D-01, 4.4D-01, 2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.880559 2 C s 39 -8.944508 2 C s
72 -7.046727 3 C s 14 -6.120501 1 C s
10 -3.608588 1 C s 120 2.779932 7 H s
131 2.627263 8 H s 73 2.585845 3 C px
35 2.154554 2 C s 45 -2.097670 2 C py
Vector 51 Occ=0.000000D+00 E= 5.694280D-01
MO Center= -6.4D-01, 4.1D-01, -3.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.849210 1 C s 68 7.875712 3 C s
72 -5.491503 3 C s 44 5.202946 2 C px
39 -3.627877 2 C s 110 -3.358258 6 H s
12 3.272955 1 C py 111 3.153925 6 H s
121 -2.264227 7 H s 74 -2.114977 3 C py
Vector 52 Occ=0.000000D+00 E= 5.766059D-01
MO Center= -1.0D+00, -2.1D-01, -4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.855614 2 C s 72 -6.406554 3 C s
10 -6.366957 1 C s 14 -4.498473 1 C s
100 3.526679 5 H s 13 3.245303 1 C pz
101 -2.953003 5 H s 91 2.330486 4 H s
45 -2.123763 2 C py 131 2.080618 8 H s
Vector 53 Occ=0.000000D+00 E= 5.993667D-01
MO Center= -1.1D-01, 4.7D-03, 3.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.897655 2 C s 39 -12.288768 2 C s
72 -9.581075 3 C s 14 -8.060245 1 C s
10 7.319834 1 C s 44 -5.084623 2 C px
15 -3.757221 1 C px 45 -3.264288 2 C py
11 3.222998 1 C px 40 3.213965 2 C px
Vector 54 Occ=0.000000D+00 E= 6.025804D-01
MO Center= 4.1D-01, -1.3D-02, -2.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.754461 2 C s 39 8.286631 2 C s
10 -5.991349 1 C s 72 5.547494 3 C s
44 3.057263 2 C px 45 2.965499 2 C py
14 2.428343 1 C s 15 2.273411 1 C px
121 -2.132565 7 H s 11 -2.067959 1 C px
Vector 55 Occ=0.000000D+00 E= 6.424220D-01
MO Center= 3.6D-01, -2.6D-01, 3.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.699305 1 C s 39 -5.804308 2 C s
43 3.937049 2 C s 72 -3.365422 3 C s
90 -2.429492 4 H s 6 -2.094825 1 C s
35 1.700079 2 C s 40 1.690321 2 C px
13 1.608771 1 C pz 14 1.433006 1 C s
Vector 56 Occ=0.000000D+00 E= 6.796710D-01
MO Center= -3.5D-02, 1.7D-01, -1.6D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.604031 1 C s 43 -11.235112 2 C s
39 6.234229 2 C s 10 -5.988142 1 C s
15 2.458445 1 C px 72 2.437028 3 C s
44 2.150629 2 C px 11 -2.132940 1 C px
40 -1.983692 2 C px 68 -1.750262 3 C s
Vector 57 Occ=0.000000D+00 E= 6.871610D-01
MO Center= 9.7D-01, -2.6D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.638088 1 C s 43 -10.409913 2 C s
44 10.363290 2 C px 73 -9.566511 3 C px
45 7.659018 2 C py 72 6.192264 3 C s
120 -6.208903 7 H s 130 -5.968163 8 H s
121 -5.571338 7 H s 141 5.068397 9 H s
Vector 58 Occ=0.000000D+00 E= 7.004646D-01
MO Center= -5.0D-01, 8.8D-02, 7.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.455508 1 C s 43 -12.884675 2 C s
44 6.349257 2 C px 10 -5.499585 1 C s
15 4.441755 1 C px 39 4.154433 2 C s
40 -3.107516 2 C px 11 -3.041386 1 C px
100 -2.883575 5 H s 90 -2.696039 4 H s
Vector 59 Occ=0.000000D+00 E= 7.209272D-01
MO Center= 7.7D-01, -2.2D-01, 5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.056653 3 C s 43 -18.746935 2 C s
68 -14.965582 3 C s 39 13.831818 2 C s
70 -6.149528 3 C py 74 6.178995 3 C py
41 -6.071375 2 C py 44 -6.011257 2 C px
45 5.637894 2 C py 40 5.141658 2 C px
Vector 60 Occ=0.000000D+00 E= 7.770641D-01
MO Center= 2.1D-01, -1.6D-01, -5.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.473011 2 C px 69 -3.246984 3 C px
44 -2.212715 2 C px 73 2.223028 3 C px
141 -2.120698 9 H s 70 -2.071328 3 C py
131 2.014185 8 H s 139 2.018603 9 H s
121 1.731986 7 H s 74 1.596755 3 C py
Vector 61 Occ=0.000000D+00 E= 8.267860D-01
MO Center= -5.8D-01, 5.1D-01, -9.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.572428 1 C s 68 4.462194 3 C s
41 3.720309 2 C py 43 -2.832108 2 C s
72 -2.697721 3 C s 10 -2.567403 1 C s
45 -2.171219 2 C py 119 -1.665259 7 H s
12 -1.623638 1 C py 121 1.610524 7 H s
Vector 62 Occ=0.000000D+00 E= 8.793078D-01
MO Center= -7.2D-01, 1.5D-01, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.438596 2 C s 14 2.259628 1 C s
72 -2.241020 3 C s 10 -2.041651 1 C s
41 1.715557 2 C py 69 -1.575342 3 C px
68 1.217605 3 C s 40 1.147799 2 C px
6 1.086496 1 C s 73 0.987382 3 C px
Vector 63 Occ=0.000000D+00 E= 9.150388D-01
MO Center= 1.1D+00, -1.1D+00, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.228220 3 C px 70 1.924365 3 C py
39 1.895589 2 C s 73 -1.878327 3 C px
40 -1.780927 2 C px 139 -1.704254 9 H s
44 1.680132 2 C px 141 1.641030 9 H s
14 1.609333 1 C s 129 1.522321 8 H s
Vector 64 Occ=0.000000D+00 E= 9.357801D-01
MO Center= -1.9D-01, 2.8D-02, 6.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.642951 2 C s 10 -8.126661 1 C s
14 4.529667 1 C s 40 -4.350913 2 C px
41 -4.339075 2 C py 68 -3.622425 3 C s
11 -3.283410 1 C px 69 3.148882 3 C px
72 -3.086784 3 C s 35 -2.723653 2 C s
Vector 65 Occ=0.000000D+00 E= 9.411585D-01
MO Center= -3.1D-01, 3.2D-01, -1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.315541 1 C s 68 -2.174646 3 C s
41 -1.816865 2 C py 72 1.694431 3 C s
42 1.517351 2 C pz 6 -1.193113 1 C s
43 -0.919321 2 C s 27 -0.851184 1 C dyy
14 0.754303 1 C s 45 0.685686 2 C py
Vector 66 Occ=0.000000D+00 E= 9.836562D-01
MO Center= 4.2D-01, -3.7D-02, 8.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.494455 1 C s 43 -2.589111 2 C s
40 -2.245753 2 C px 10 -2.007645 1 C s
39 1.818584 2 C s 68 1.645820 3 C s
44 1.320113 2 C px 28 1.230130 1 C dyz
11 -1.131514 1 C px 109 1.096692 6 H s
Vector 67 Occ=0.000000D+00 E= 1.011853D+00
MO Center= 6.3D-01, -5.5D-01, 5.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.792728 2 C s 41 -2.189190 2 C py
68 -1.779077 3 C s 71 1.346548 3 C pz
12 1.321444 1 C py 137 -1.121334 8 H pz
109 -0.919199 6 H s 35 -0.875282 2 C s
43 -0.795900 2 C s 40 0.789062 2 C px
Vector 68 Occ=0.000000D+00 E= 1.030467D+00
MO Center= 8.9D-02, 1.7D-02, 6.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.325063 3 C s 43 -4.619171 2 C s
40 3.914567 2 C px 10 3.826329 1 C s
41 -2.595037 2 C py 68 -2.607964 3 C s
45 2.302104 2 C py 12 1.627796 1 C py
109 -1.592365 6 H s 39 1.383915 2 C s
Vector 69 Occ=0.000000D+00 E= 1.086142D+00
MO Center= -4.4D-01, 6.4D-02, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.654532 2 C s 68 -6.555570 3 C s
14 -5.699223 1 C s 72 -5.109813 3 C s
45 -2.675404 2 C py 70 -2.376152 3 C py
35 2.134623 2 C s 40 1.741996 2 C px
69 1.590585 3 C px 53 1.560073 2 C dxx
Vector 70 Occ=0.000000D+00 E= 1.117011D+00
MO Center= -2.6D-02, -3.0D-02, -5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.974927 2 C s 10 -2.964524 1 C s
41 -1.805136 2 C py 13 1.658181 1 C pz
35 -1.629201 2 C s 86 1.444414 3 C dyz
43 -1.409334 2 C s 64 -1.346683 3 C s
87 -1.306119 3 C dzz 42 -1.270414 2 C pz
Vector 71 Occ=0.000000D+00 E= 1.144409D+00
MO Center= -2.8D-01, 7.2D-02, -1.7D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.319197 3 C s 43 -2.900647 2 C s
13 -2.799244 1 C pz 45 2.642868 2 C py
10 2.386074 1 C s 40 2.133832 2 C px
41 -2.077872 2 C py 64 -1.966728 3 C s
42 1.762580 2 C pz 11 1.693844 1 C px
Vector 72 Occ=0.000000D+00 E= 1.169720D+00
MO Center= -3.2D-01, 5.1D-02, 4.8D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.010224 1 C s 43 -3.491069 2 C s
41 2.514914 2 C py 12 -2.476563 1 C py
44 2.379276 2 C px 13 -2.266330 1 C pz
64 2.196875 3 C s 40 -1.942997 2 C px
99 -1.936771 5 H s 89 1.574701 4 H s
Vector 73 Occ=0.000000D+00 E= 1.172331D+00
MO Center= -5.6D-01, 9.3D-02, 7.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.302184 3 C s 43 5.101908 2 C s
10 -4.604630 1 C s 14 -3.588923 1 C s
39 3.223321 2 C s 12 3.054827 1 C py
72 -2.739686 3 C s 40 -2.337677 2 C px
41 -2.265603 2 C py 64 1.950749 3 C s
Vector 74 Occ=0.000000D+00 E= 1.209965D+00
MO Center= -8.5D-01, 1.5D-01, -9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.609650 1 C s 68 -6.355813 3 C s
72 4.536155 3 C s 11 4.422140 1 C px
43 -4.115341 2 C s 64 3.498895 3 C s
35 -3.116096 2 C s 56 -2.679847 2 C dyy
82 2.372200 3 C dxx 85 2.332244 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.232066D+00
MO Center= 8.8D-02, 5.5D-02, 1.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.937882 1 C s 68 -4.934560 3 C s
43 3.595876 2 C s 6 -2.075669 1 C s
69 2.029803 3 C px 70 -1.973237 3 C py
14 -1.960944 1 C s 41 -1.867144 2 C py
35 1.845750 2 C s 40 1.572920 2 C px
Vector 76 Occ=0.000000D+00 E= 1.288349D+00
MO Center= 4.0D-01, 1.8D-02, 2.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.269461 3 C s 83 -1.508815 3 C dxy
53 -1.486323 2 C dxx 11 1.445564 1 C px
130 -1.413283 8 H s 26 1.360152 1 C dxz
35 -1.351217 2 C s 10 1.332484 1 C s
129 1.221590 8 H s 84 1.160877 3 C dxz
Vector 77 Occ=0.000000D+00 E= 1.308116D+00
MO Center= -1.1D-01, -7.4D-02, 4.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -11.903179 3 C s 10 11.148563 1 C s
72 9.786171 3 C s 43 -7.729139 2 C s
40 6.727980 2 C px 70 -5.025209 3 C py
39 4.551655 2 C s 41 -3.942143 2 C py
11 2.949673 1 C px 29 -2.745580 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.329872D+00
MO Center= -2.7D-01, 2.5D-01, -1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.883098 1 C s 39 -3.528312 2 C s
40 3.150675 2 C px 14 -2.009617 1 C s
27 -1.876219 1 C dyy 43 1.854145 2 C s
72 -1.802668 3 C s 86 1.475999 3 C dyz
13 -1.391284 1 C pz 57 1.370063 2 C dyz
Vector 79 Occ=0.000000D+00 E= 1.358840D+00
MO Center= -2.9D-01, 3.1D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.330554 2 C s 10 -4.718442 1 C s
68 4.110500 3 C s 40 -2.306299 2 C px
43 -2.141080 2 C s 64 -2.026652 3 C s
54 -1.830902 2 C dxy 110 1.822549 6 H s
82 -1.749157 3 C dxx 12 -1.560763 1 C py
Vector 80 Occ=0.000000D+00 E= 1.385994D+00
MO Center= -1.3D-01, 1.5D-01, 8.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.523246 2 C s 43 -13.484210 2 C s
72 11.170254 3 C s 68 -9.714347 3 C s
41 -3.500213 2 C py 35 -2.982340 2 C s
58 -2.694240 2 C dzz 70 -2.696299 3 C py
45 2.452753 2 C py 64 2.402023 3 C s
Vector 81 Occ=0.000000D+00 E= 1.393032D+00
MO Center= -7.3D-01, 2.9D-01, 6.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.148957 2 C s 6 -3.095973 1 C s
24 -2.941222 1 C dxx 27 -2.578813 1 C dyy
72 -2.567152 3 C s 40 -2.327635 2 C px
56 -1.864783 2 C dyy 35 -1.830177 2 C s
10 1.748202 1 C s 109 1.742618 6 H s
Vector 82 Occ=0.000000D+00 E= 1.425333D+00
MO Center= 2.3D-01, 1.4D-01, 9.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.710886 2 C s 43 -7.181892 2 C s
72 5.465437 3 C s 10 -2.684831 1 C s
109 -2.562079 6 H s 12 2.305821 1 C py
129 2.114412 8 H s 83 -1.882147 3 C dxy
69 1.787396 3 C px 139 -1.793447 9 H s
Vector 83 Occ=0.000000D+00 E= 1.442011D+00
MO Center= -7.2D-01, 2.7D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.615589 1 C s 39 -4.393078 2 C s
28 3.662107 1 C dyz 68 3.618009 3 C s
89 3.161084 4 H s 29 -2.751947 1 C dzz
72 -2.679735 3 C s 99 -2.692343 5 H s
6 -2.438219 1 C s 43 2.125306 2 C s
Vector 84 Occ=0.000000D+00 E= 1.453541D+00
MO Center= 2.8D-01, 2.4D-02, -6.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.713755 2 C s 10 -4.346123 1 C s
41 -3.997099 2 C py 44 -3.867341 2 C px
43 -3.154814 2 C s 69 3.098237 3 C px
74 2.921145 3 C py 68 -2.795921 3 C s
72 2.732163 3 C s 29 2.652778 1 C dzz
Vector 85 Occ=0.000000D+00 E= 1.483646D+00
MO Center= 4.0D-01, -2.5D-01, 9.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.267113 3 C s 10 9.454419 1 C s
39 -8.762368 2 C s 72 -6.000926 3 C s
85 -4.599179 3 C dyy 64 -4.293919 3 C s
35 3.922588 2 C s 6 -3.882354 1 C s
43 3.286312 2 C s 29 -3.250981 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.508581D+00
MO Center= 4.2D-01, -8.4D-01, 9.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.999284 1 C s 68 7.706847 3 C s
44 5.768134 2 C px 43 -4.678100 2 C s
39 -4.088614 2 C s 130 -3.760631 8 H s
73 -2.797358 3 C px 129 -2.656749 8 H s
121 -2.640584 7 H s 10 2.608461 1 C s
Vector 87 Occ=0.000000D+00 E= 1.519214D+00
MO Center= -1.1D-01, 3.4D-02, 2.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.509032 2 C s 26 -3.615889 1 C dxz
89 -3.093221 4 H s 14 2.392433 1 C s
68 -1.864499 3 C s 97 1.866619 4 H pz
55 -1.855159 2 C dxz 43 -1.832984 2 C s
90 -1.797671 4 H s 13 1.556950 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.532872D+00
MO Center= 3.2D-02, 1.3D-01, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.269997 2 C s 14 11.340825 1 C s
39 8.669327 2 C s 10 6.497375 1 C s
44 5.131080 2 C px 72 5.115627 3 C s
73 -4.120324 3 C px 45 3.674428 2 C py
120 -3.034654 7 H s 70 -2.591725 3 C py
Vector 89 Occ=0.000000D+00 E= 1.547199D+00
MO Center= -4.1D-01, -1.1D-01, -4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.972942 1 C s 14 5.313643 1 C s
39 -4.800355 2 C s 100 -2.778916 5 H s
73 2.585683 3 C px 90 -2.569215 4 H s
120 2.267418 7 H s 45 -2.252561 2 C py
83 -2.243546 3 C dxy 11 -2.045398 1 C px
Vector 90 Occ=0.000000D+00 E= 1.604441D+00
MO Center= -4.0D-01, 4.5D-02, -2.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.293113 2 C s 6 6.001638 1 C s
10 -5.877018 1 C s 14 5.446188 1 C s
68 -4.286165 3 C s 27 4.202972 1 C dyy
109 -4.046635 6 H s 43 -3.844350 2 C s
29 3.504454 1 C dzz 139 3.039573 9 H s
Vector 91 Occ=0.000000D+00 E= 1.699095D+00
MO Center= -3.8D-01, 3.4D-01, 5.1D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.791309 1 C s 54 4.800228 2 C dxy
68 4.496828 3 C s 10 -4.252858 1 C s
6 4.160100 1 C s 25 3.751992 1 C dxy
72 -3.705073 3 C s 27 3.460288 1 C dyy
99 -2.837372 5 H s 56 -2.709098 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.882259D+00
MO Center= 1.6D-01, -1.0D-01, 4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.530977 7 H s 56 -7.656806 2 C dyy
82 7.042335 3 C dxx 139 -6.753609 9 H s
54 -6.344143 2 C dxy 10 -5.048352 1 C s
35 -4.592155 2 C s 39 4.607860 2 C s
68 -3.586900 3 C s 64 3.321755 3 C s
Vector 93 Occ=0.000000D+00 E= 1.971799D+00
MO Center= 4.9D-01, -2.8D-02, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.615401 2 C dxx 129 6.495585 8 H s
64 -6.282063 3 C s 43 5.942639 2 C s
85 -5.972013 3 C dyy 6 -5.426438 1 C s
10 4.988751 1 C s 14 -4.994810 1 C s
82 -4.940481 3 C dxx 35 4.500393 2 C s
Vector 94 Occ=0.000000D+00 E= 2.623030D+00
MO Center= -1.0D+00, -5.0D-02, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.085893 5 H s 39 2.650876 2 C s
68 -2.291617 3 C s 89 -1.986615 4 H s
10 -1.675572 1 C s 119 1.668003 7 H s
139 -1.626365 9 H s 82 1.552951 3 C dxx
56 -1.437359 2 C dyy 12 1.385395 1 C py
Vector 95 Occ=0.000000D+00 E= 2.649204D+00
MO Center= -1.0D+00, 6.2D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.707130 2 C s 72 -4.869422 3 C s
109 -3.576822 6 H s 39 -2.351852 2 C s
14 -2.275959 1 C s 89 1.815110 4 H s
12 1.584679 1 C py 45 -1.423105 2 C py
13 -1.310069 1 C pz 111 1.252381 6 H s
Vector 96 Occ=0.000000D+00 E= 2.734025D+00
MO Center= 3.4D-01, -2.6D-01, 9.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.840239 7 H s 129 -3.781702 8 H s
10 -3.023658 1 C s 14 2.699866 1 C s
39 2.391743 2 C s 35 -1.945897 2 C s
64 1.937720 3 C s 72 -1.808140 3 C s
56 -1.754795 2 C dyy 82 1.456103 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.766066D+00
MO Center= 4.9D-01, -2.9D-03, 2.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.181073 2 C pz 43 -1.148290 2 C s
14 1.136839 1 C s 109 1.121718 6 H s
67 1.026325 3 C pz 34 -0.937534 2 C pz
26 -0.866568 1 C dxz 63 -0.831403 3 C pz
68 0.776597 3 C s 12 -0.655683 1 C py
Vector 98 Occ=0.000000D+00 E= 2.828879D+00
MO Center= 1.2D+00, -2.6D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.276797 3 C s 139 4.719974 9 H s
43 -4.150317 2 C s 45 2.430806 2 C py
119 2.407806 7 H s 64 -2.182584 3 C s
68 -2.018116 3 C s 41 -2.007332 2 C py
85 -1.943210 3 C dyy 39 1.914927 2 C s
Vector 99 Occ=0.000000D+00 E= 2.889304D+00
MO Center= 5.9D-01, -3.2D-01, 4.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.404267 5 H s 67 -1.243530 3 C pz
72 1.222473 3 C s 38 1.206522 2 C pz
43 -1.135062 2 C s 63 0.866686 3 C pz
139 0.855875 9 H s 34 -0.823068 2 C pz
12 0.696323 1 C py 129 0.657482 8 H s
Vector 100 Occ=0.000000D+00 E= 2.970713D+00
MO Center= 4.1D-01, -1.6D-01, 3.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.242388 2 C s 14 3.424974 1 C s
69 3.299921 3 C px 43 -3.275221 2 C s
129 3.217947 8 H s 41 -3.105595 2 C py
40 -2.455422 2 C px 119 2.236690 7 H s
10 -1.877005 1 C s 72 1.837416 3 C s
Vector 101 Occ=0.000000D+00 E= 3.023966D+00
MO Center= -7.8D-01, 7.8D-02, -7.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.491405 1 C s 6 -4.576027 1 C s
89 4.573280 4 H s 99 4.202398 5 H s
109 4.049035 6 H s 64 -3.446562 3 C s
129 2.938302 8 H s 35 2.906806 2 C s
139 2.888523 9 H s 119 -2.857863 7 H s
Vector 102 Occ=0.000000D+00 E= 3.100288D+00
MO Center= -2.6D-03, -8.5D-02, -7.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.399916 5 H s 12 1.320686 1 C py
64 -1.109165 3 C s 129 1.111640 8 H s
139 1.001131 9 H s 119 -0.987001 7 H s
82 -0.939588 3 C dxx 51 0.913247 2 C dyz
35 0.864630 2 C s 6 -0.833394 1 C s
Vector 103 Occ=0.000000D+00 E= 3.148020D+00
MO Center= -1.6D-01, -3.9D-02, 2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.386730 1 C s 43 2.297929 2 C s
72 -2.029022 3 C s 39 -1.858262 2 C s
119 -1.748816 7 H s 40 1.608373 2 C px
85 -1.482214 3 C dyy 35 1.420600 2 C s
89 1.370641 4 H s 109 -1.218247 6 H s
Vector 104 Occ=0.000000D+00 E= 3.161352D+00
MO Center= 3.9D-01, -1.7D-01, 5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.392744 1 C s 53 2.057381 2 C dxx
119 -1.992506 7 H s 35 1.948078 2 C s
85 -1.703771 3 C dyy 40 1.394874 2 C px
70 -1.384335 3 C py 64 -1.289591 3 C s
139 1.205789 9 H s 6 -1.188846 1 C s
Vector 105 Occ=0.000000D+00 E= 3.170119D+00
MO Center= 6.9D-02, -1.7D-01, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.482729 4 H s 13 -1.439680 1 C pz
26 1.415526 1 C dxz 10 -1.235255 1 C s
9 -0.829178 1 C pz 80 0.820627 3 C dyz
78 0.743881 3 C dxz 49 0.714843 2 C dxz
109 -0.654879 6 H s 20 -0.640502 1 C dxz
Vector 106 Occ=0.000000D+00 E= 3.192022D+00
MO Center= 3.2D-01, -1.9D-02, 3.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.037117 3 C s 64 -2.461064 3 C s
119 -2.360209 7 H s 10 2.111075 1 C s
139 1.924588 9 H s 82 -1.690785 3 C dxx
69 -1.549317 3 C px 40 1.529724 2 C px
109 -1.486708 6 H s 54 -1.335480 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.219013D+00
MO Center= -4.9D-01, 3.5D-02, -6.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.341587 3 C s 99 1.682512 5 H s
28 -1.173814 1 C dyz 26 -1.041075 1 C dxz
25 -0.937927 1 C dxy 41 0.850264 2 C py
83 -0.835473 3 C dxy 20 0.786064 1 C dxz
70 0.714258 3 C py 80 0.697336 3 C dyz
Vector 108 Occ=0.000000D+00 E= 3.309417D+00
MO Center= 1.3D-02, 1.2D-01, 1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.828073 2 C px 10 1.578345 1 C s
43 -1.534251 2 C s 119 -1.437842 7 H s
69 -1.335174 3 C px 68 1.270974 3 C s
83 -1.144006 3 C dxy 11 0.944089 1 C px
41 0.851876 2 C py 72 0.826745 3 C s
Vector 109 Occ=0.000000D+00 E= 3.379115D+00
MO Center= 4.3D-01, 2.3D-01, 3.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.969565 1 C s 39 -2.981238 2 C s
40 2.761263 2 C px 85 -2.041449 3 C dyy
129 1.736735 8 H s 120 -1.607143 7 H s
53 1.585688 2 C dxx 35 1.551747 2 C s
83 -1.493949 3 C dxy 45 1.476346 2 C py
Vector 110 Occ=0.000000D+00 E= 3.403511D+00
MO Center= -8.3D-02, -7.3D-02, 9.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.933149 1 C s 72 3.369241 3 C s
43 -2.955406 2 C s 40 2.902417 2 C px
11 1.716145 1 C px 68 -1.537053 3 C s
14 1.318496 1 C s 39 -1.230314 2 C s
45 1.218677 2 C py 130 -1.126796 8 H s
Vector 111 Occ=0.000000D+00 E= 3.422388D+00
MO Center= 1.5D-01, -9.8D-02, 3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.326552 1 C s 68 -4.998118 3 C s
72 4.632113 3 C s 43 -3.048960 2 C s
40 2.781531 2 C px 11 2.454179 1 C px
6 -1.953579 1 C s 44 -1.833412 2 C px
41 -1.705724 2 C py 29 -1.640045 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.506128D+00
MO Center= -4.2D-01, 1.0D-01, -7.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.829748 9 H s 68 -2.412053 3 C s
39 2.232897 2 C s 41 -1.935123 2 C py
25 1.884894 1 C dxy 64 -1.757176 3 C s
99 -1.604211 5 H s 82 -1.569446 3 C dxx
65 -1.383173 3 C px 145 -1.387158 9 H px
Vector 113 Occ=0.000000D+00 E= 3.527384D+00
MO Center= -2.7D-01, 9.5D-02, -4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.114249 5 H s 13 2.058053 1 C pz
72 -2.031847 3 C s 43 1.875902 2 C s
109 1.849358 6 H s 9 1.723384 1 C pz
27 -1.664183 1 C dyy 129 -1.623358 8 H s
6 -1.349290 1 C s 55 1.348951 2 C dxz
Vector 114 Occ=0.000000D+00 E= 3.567572D+00
MO Center= -5.0D-01, 1.8D-01, -4.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.322377 3 C s 39 2.231883 2 C s
89 -2.207404 4 H s 9 2.138270 1 C pz
99 2.125052 5 H s 26 -1.799987 1 C dxz
41 -1.164685 2 C py 12 1.144634 1 C py
28 -1.103055 1 C dyz 97 1.071234 4 H pz
Vector 115 Occ=0.000000D+00 E= 3.597160D+00
MO Center= 1.5D-01, -1.3D-01, 4.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.564680 2 C s 89 2.529111 4 H s
43 -2.198962 2 C s 129 -2.128656 8 H s
66 -2.050896 3 C py 119 -1.931403 7 H s
9 -1.626283 1 C pz 35 1.585802 2 C s
83 1.501493 3 C dxy 53 1.353682 2 C dxx
Vector 116 Occ=0.000000D+00 E= 3.630914D+00
MO Center= -5.3D-01, 2.3D-01, -3.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.079226 6 H s 8 -2.551336 1 C py
12 -2.552209 1 C py 28 2.394263 1 C dyz
14 2.194675 1 C s 99 -1.961528 5 H s
44 1.557226 2 C px 72 -1.453729 3 C s
54 -1.434037 2 C dxy 129 -1.415182 8 H s
Vector 117 Occ=0.000000D+00 E= 3.664063D+00
MO Center= -1.5D-01, 5.5D-02, 5.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.381717 8 H s 64 4.074454 3 C s
85 3.723218 3 C dyy 53 -3.626984 2 C dxx
14 -3.518211 1 C s 43 3.380382 2 C s
119 3.373770 7 H s 39 -3.071558 2 C s
35 -2.609004 2 C s 139 -2.591359 9 H s
Vector 118 Occ=0.000000D+00 E= 3.670419D+00
MO Center= 2.4D-01, -7.0D-02, 1.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.404381 3 C s 139 -2.119163 9 H s
129 -1.950831 8 H s 82 1.875349 3 C dxx
99 -1.772011 5 H s 43 1.427013 2 C s
85 1.415356 3 C dyy 53 -1.363176 2 C dxx
39 -1.301482 2 C s 8 -1.098204 1 C py
Vector 119 Occ=0.000000D+00 E= 3.726869D+00
MO Center= -1.6D-01, 1.5D-01, -5.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.124590 7 H s 54 -2.836842 2 C dxy
37 -2.210394 2 C py 25 -2.035899 1 C dxy
72 1.764042 3 C s 43 -1.701065 2 C s
109 -1.608134 6 H s 139 1.462790 9 H s
56 -1.420586 2 C dyy 64 -1.266373 3 C s
Vector 120 Occ=0.000000D+00 E= 3.776435D+00
MO Center= 1.4D-01, -8.0D-02, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.966681 2 C dxy 68 2.918707 3 C s
83 -2.760698 3 C dxy 139 2.471785 9 H s
41 2.455975 2 C py 39 -2.408249 2 C s
70 2.312113 3 C py 37 2.113186 2 C py
119 -2.052603 7 H s 14 1.901644 1 C s
Vector 121 Occ=0.000000D+00 E= 3.810386D+00
MO Center= -7.9D-01, 2.0D-01, -1.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.646931 2 C s 56 2.532522 2 C dyy
119 -2.370431 7 H s 14 -2.072713 1 C s
129 -1.805016 8 H s 72 -1.498721 3 C s
83 1.498720 3 C dxy 35 1.472004 2 C s
6 1.357467 1 C s 29 1.141423 1 C dzz
Vector 122 Occ=0.000000D+00 E= 3.835511D+00
MO Center= 3.2D-04, -6.1D-02, -4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.678990 9 H s 82 -3.337998 3 C dxx
119 -2.614083 7 H s 56 2.540895 2 C dyy
65 -1.871136 3 C px 54 1.667855 2 C dxy
6 1.549605 1 C s 64 -1.458883 3 C s
145 -1.309210 9 H px 89 -1.279842 4 H s
Vector 123 Occ=0.000000D+00 E= 3.937257D+00
MO Center= 9.7D-01, -3.0D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.784997 2 C s 72 -0.743044 3 C s
134 -0.644354 8 H pz 144 -0.646660 9 H pz
124 -0.638245 7 H pz 137 0.556251 8 H pz
55 -0.549015 2 C dxz 127 0.536637 7 H pz
6 -0.528973 1 C s 53 0.514488 2 C dxx
Vector 124 Occ=0.000000D+00 E= 3.948867D+00
MO Center= 6.1D-01, -4.0D-01, 4.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.328916 1 C s 10 1.165277 1 C s
43 -1.091978 2 C s 68 -1.004260 3 C s
65 -0.833587 3 C px 53 0.758051 2 C dxx
143 0.754679 9 H py 139 0.740534 9 H s
6 -0.727906 1 C s 39 0.654934 2 C s
Vector 125 Occ=0.000000D+00 E= 3.959998D+00
MO Center= -1.1D+00, -1.4D-02, 1.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.248550 3 C s 26 -0.894894 1 C dxz
43 -0.831366 2 C s 72 0.747637 3 C s
102 0.717611 5 H px 39 -0.700434 2 C s
92 -0.680493 4 H px 9 0.637160 1 C pz
99 0.629982 5 H s 97 0.546148 4 H pz
Vector 126 Occ=0.000000D+00 E= 3.994984D+00
MO Center= 1.1D+00, -1.0D+00, 1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.914343 3 C dxz 78 0.867902 3 C dxz
134 0.736683 8 H pz 144 -0.726376 9 H pz
137 -0.663435 8 H pz 147 0.641786 9 H pz
86 -0.620718 3 C dyz 80 0.607796 3 C dyz
72 -0.462577 3 C s 54 0.275384 2 C dxy
Vector 127 Occ=0.000000D+00 E= 4.011417D+00
MO Center= 7.4D-01, 2.5D-01, 5.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.927717 3 C s 124 0.839853 7 H pz
43 -0.811063 2 C s 57 0.782182 2 C dyz
127 -0.766216 7 H pz 51 -0.690415 2 C dyz
144 -0.502705 9 H pz 134 -0.486610 8 H pz
147 0.453564 9 H pz 84 -0.433871 3 C dxz
Vector 128 Occ=0.000000D+00 E= 4.045348D+00
MO Center= -6.3D-01, 2.5D-01, -9.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.894058 1 C s 39 -3.023260 2 C s
68 2.029941 3 C s 72 -1.545299 3 C s
119 1.426670 7 H s 36 -1.371549 2 C px
139 -1.372438 9 H s 43 -1.360542 2 C s
7 -1.277700 1 C px 11 -1.230241 1 C px
Vector 129 Occ=0.000000D+00 E= 4.077589D+00
MO Center= -8.6D-01, 4.4D-01, -2.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.187451 3 C s 43 -3.753004 2 C s
45 1.944234 2 C py 54 -1.555584 2 C dxy
39 1.280487 2 C s 6 -1.206479 1 C s
40 1.166054 2 C px 82 1.129495 3 C dxx
73 -1.030800 3 C px 139 -1.033930 9 H s
Vector 130 Occ=0.000000D+00 E= 4.110977D+00
MO Center= -9.5D-01, 5.9D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.061059 2 C px 10 0.993026 1 C s
14 -0.973084 1 C s 39 -0.952874 2 C s
119 -0.937622 7 H s 13 0.932787 1 C pz
35 0.852456 2 C s 56 0.847684 2 C dyy
28 0.782072 1 C dyz 114 0.705663 6 H pz
Vector 131 Occ=0.000000D+00 E= 4.122312D+00
MO Center= -2.9D-01, -1.2D-01, -1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.929445 2 C s 10 -1.651921 1 C s
40 -1.567624 2 C px 56 -1.299015 2 C dyy
119 1.175358 7 H s 27 1.138025 1 C dyy
35 -1.106415 2 C s 68 -1.014428 3 C s
64 0.913366 3 C s 69 0.822162 3 C px
Vector 132 Occ=0.000000D+00 E= 4.161484D+00
MO Center= -5.9D-01, 1.8D-01, 1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.533895 8 H s 119 -1.518794 7 H s
56 1.504270 2 C dyy 85 1.488493 3 C dyy
54 1.410780 2 C dxy 53 -1.310848 2 C dxx
12 -1.185616 1 C py 83 1.133232 3 C dxy
39 -1.121750 2 C s 40 0.980663 2 C px
Vector 133 Occ=0.000000D+00 E= 4.209001D+00
MO Center= -2.0D-01, 5.2D-01, -6.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.833424 3 C s 10 -3.406615 1 C s
40 -2.133780 2 C px 41 1.967476 2 C py
11 -1.602580 1 C px 72 -1.387812 3 C s
70 1.352956 3 C py 54 -1.045700 2 C dxy
44 0.861492 2 C px 39 -0.852285 2 C s
Vector 134 Occ=0.000000D+00 E= 4.256209D+00
MO Center= -1.1D-01, -1.9D-01, 9.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.724217 2 C s 68 -5.490985 3 C s
72 2.494458 3 C s 43 -2.396034 2 C s
35 -2.314908 2 C s 41 -2.229237 2 C py
64 2.182954 3 C s 119 2.146797 7 H s
53 -1.864865 2 C dxx 70 -1.795005 3 C py
Vector 135 Occ=0.000000D+00 E= 4.437037D+00
MO Center= -2.8D-04, -9.2D-03, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.160846 2 C s 139 2.895570 9 H s
68 -2.363908 3 C s 14 2.314768 1 C s
43 -2.271564 2 C s 82 -2.195078 3 C dxx
119 -2.015923 7 H s 129 1.710238 8 H s
54 1.508497 2 C dxy 145 -1.288403 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641501D+00
MO Center= 7.0D-01, -3.6D-01, 9.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.334308 1 C s 43 -3.780473 2 C s
129 -2.380394 8 H s 68 2.360571 3 C s
44 1.898294 2 C px 53 -1.890309 2 C dxx
85 1.893323 3 C dyy 35 -1.732939 2 C s
139 -1.664367 9 H s 6 1.523176 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903853D+00
MO Center= 6.1D-02, 3.3D-01, 9.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.048100 2 C dxx 6 -1.838658 1 C s
139 1.757265 9 H s 7 -1.658291 1 C px
10 1.576688 1 C s 24 -1.546097 1 C dxx
36 -1.437675 2 C px 64 -1.320551 3 C s
82 -1.307727 3 C dxx 14 -1.298243 1 C s
Vector 138 Occ=0.000000D+00 E= 5.054781D+00
MO Center= -8.9D-01, -1.6D-01, -7.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.277735 2 C px 9 1.181618 1 C pz
14 -1.004543 1 C s 72 0.863094 3 C s
99 0.831982 5 H s 20 -0.816900 1 C dxz
22 -0.779414 1 C dyz 89 -0.766231 4 H s
74 0.757888 3 C py 73 0.667308 3 C px
Vector 139 Occ=0.000000D+00 E= 5.082830D+00
MO Center= -4.0D-01, -1.1D-01, 1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.013430 2 C s 72 -2.308754 3 C s
119 1.516864 7 H s 73 1.501555 3 C px
14 -1.260358 1 C s 45 -1.198586 2 C py
44 -1.046515 2 C px 66 -0.986803 3 C py
56 -0.955517 2 C dyy 130 0.946776 8 H s
Vector 140 Occ=0.000000D+00 E= 5.143276D+00
MO Center= -6.2D-01, 1.6D-01, -2.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.411839 2 C dxy 8 1.405125 1 C py
119 -1.376774 7 H s 44 1.202024 2 C px
66 1.204060 3 C py 82 -0.952341 3 C dxx
22 -0.892084 1 C dyz 139 0.868901 9 H s
14 0.846924 1 C s 74 -0.850167 3 C py
Vector 141 Occ=0.000000D+00 E= 5.191441D+00
MO Center= 9.0D-01, -8.6D-03, 8.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.401928 2 C py 66 2.129538 3 C py
43 -2.027273 2 C s 83 -1.946958 3 C dxy
65 -1.828061 3 C px 54 1.505771 2 C dxy
35 -1.487776 2 C s 39 1.392381 2 C s
72 1.297479 3 C s 48 1.257005 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651037D+00
MO Center= 6.9D-01, -2.0D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.334986 3 C s 39 4.626837 2 C s
35 4.479783 2 C s 43 -4.322086 2 C s
68 3.418986 3 C s 14 2.788445 1 C s
76 -2.280961 3 C dxx 79 -2.255501 3 C dyy
81 -2.261152 3 C dzz 47 -2.230479 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.812531D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.058935 1 C s 6 6.586992 1 C s
21 -3.153418 1 C dyy 23 -3.162537 1 C dzz
18 -3.121361 1 C dxx 27 -2.522131 1 C dyy
43 -2.446264 2 C s 29 -2.427984 1 C dzz
24 -2.402828 1 C dxx 2 -1.789264 1 C s
Vector 144 Occ=0.000000D+00 E= 8.952151D+00
MO Center= 6.1D-01, -1.5D-01, 7.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.826125 2 C s 68 -5.907427 3 C s
35 4.372559 2 C s 64 -4.281623 3 C s
72 3.308655 3 C s 43 -3.256988 2 C s
10 -2.521949 1 C s 50 -2.304782 2 C dyy
52 -2.293715 2 C dzz 47 -2.259679 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463207D+01
MO Center= 6.7D-01, -2.3D-01, 8.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.122730 2 C s 39 5.049841 2 C s
64 4.942075 3 C s 68 4.571929 3 C s
35 3.547159 2 C s 14 3.319053 1 C s
60 -3.257930 3 C s 31 -2.905451 2 C s
53 -2.039249 2 C dxx 56 -2.012391 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531605D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.597585 1 C s 6 5.792299 1 C s
2 -4.452082 1 C s 27 -2.815097 1 C dyy
23 -2.733055 1 C dzz 21 -2.712894 1 C dyy
18 -2.678774 1 C dxx 24 -2.652451 1 C dxx
29 -2.615735 1 C dzz 39 -2.526158 2 C s
Vector 147 Occ=0.000000D+00 E= 3.562652D+01
MO Center= 6.5D-01, -1.4D-01, 7.3D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.230390 2 C s 68 -6.946768 3 C s
43 -4.838877 2 C s 72 4.450854 3 C s
35 4.173799 2 C s 64 -3.789055 3 C s
31 -3.394360 2 C s 60 3.070419 3 C s
53 -2.433680 2 C dxx 58 -2.317816 2 C dzz
center of mass
--------------
x = 0.05168806 y = -0.00168840 z = 0.00469375
moments of inertia (a.u.)
------------------
69.383703563541 59.449269640166 -19.306477447261
59.449269640166 165.185048778986 9.865581736175
-19.306477447261 9.865581736175 218.231504950356
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.145129 -0.072565 -0.072565 -0.000000
1 0 1 0 0.069650 0.034825 0.034825 0.000000
1 0 0 1 -0.005573 -0.002787 -0.002787 -0.000000
2 2 0 0 -14.623234 -58.039522 -58.039522 101.455810
2 1 1 0 0.054867 17.728185 17.728185 -35.401502
2 1 0 1 0.178715 -5.957028 -5.957028 12.092771
2 0 2 0 -14.245718 -28.807225 -28.807225 43.368733
2 0 1 1 -0.167302 3.019827 3.019827 -6.206957
2 0 0 2 -16.365218 -11.757425 -11.757425 7.149632
Task times cpu: 17.7s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17383292 0.38326425 -0.14404000
2 C 6.0000 0.31657208 0.35330325 0.00516200
3 C 6.0000 1.05041808 -0.74283975 0.15676300
4 H 1.0000 -1.67072992 0.17137625 0.80541700
5 H 1.0000 -1.50896192 -0.38125275 -0.84976800
6 H 1.0000 -1.52053592 1.35176225 -0.50361400
7 H 1.0000 0.81604908 1.31748125 -0.00565500
8 H 1.0000 0.60063508 -1.72822375 0.17606400
9 H 1.0000 2.12460008 -0.69350975 0.27024600
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8643838453
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22839
12 Bend 2 1 5 110.81265
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62066
18 Bend 4 1 6 108.32884
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 73.41781
24 Torsion 3 2 1 5 -45.00219
25 Torsion 3 2 1 6 -165.51676
26 Torsion 4 1 2 7 -106.02416
27 Torsion 5 1 2 7 135.55584
28 Torsion 6 1 2 7 15.04127
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17383292 0.38326425 -0.14404000
C 0.31657208 0.35330325 0.00516200
C 1.05041808 -0.74283975 0.15676300
H -1.67072992 0.17137625 0.80541700
H -1.50896192 -0.38125275 -0.84976800
H -1.52053592 1.35176225 -0.50361400
H 0.81604908 1.31748125 -0.00565500
H 0.60063508 -1.72822375 0.17606400
H 2.12460008 -0.69350975 0.27024600
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 585.5
Time prior to 1st pass: 585.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9487134180 -1.89D+02 4.05D-04 8.11D-03 589.7
d= 0,ls=0.0,diis 2 -117.9502477637 -1.53D-03 5.97D-05 5.59D-05 593.9
d= 0,ls=0.0,diis 3 -117.9502637392 -1.60D-05 1.33D-05 4.04D-06 598.2
d= 0,ls=0.0,diis 4 -117.9502637211 1.81D-08 7.02D-06 4.39D-06 602.4
Total DFT energy = -117.950263721118
One electron energy = -297.149379731918
Coulomb energy = 126.844574458392
Exchange-Corr. energy = -18.509842292867
Nuclear repulsion energy = 70.864383845275
Numeric. integr. density = 24.000002549474
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017843D+01
MO Center= 3.2D-01, 3.5D-01, 5.3D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452882 2 C s
39 0.069096 2 C s 43 -0.048096 2 C s
35 0.030008 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016860D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565124 1 C s 2 0.452969 1 C s
10 0.059069 1 C s 6 0.035107 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016250D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564848 3 C s 60 0.452942 3 C s
68 0.058525 3 C s 64 0.036581 3 C s
Vector 4 Occ=2.000000D+00 E=-7.908090D-01
MO Center= 7.9D-02, 6.1D-02, 3.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343634 2 C s 64 0.256599 3 C s
6 0.254122 1 C s 39 0.137463 2 C s
31 -0.128611 2 C s 68 0.097191 3 C s
60 -0.096679 3 C s 2 -0.093491 1 C s
30 -0.086611 2 C s 10 0.082889 1 C s
Vector 5 Occ=2.000000D+00 E=-6.893979D-01
MO Center= -2.6D-01, 4.4D-03, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341050 1 C s 64 -0.307828 3 C s
10 0.150108 1 C s 2 -0.126100 1 C s
68 -0.115522 3 C s 36 -0.111843 2 C px
60 0.110580 3 C s 109 0.087471 6 H s
1 -0.084135 1 C s 32 -0.080118 2 C px
Vector 6 Occ=2.000000D+00 E=-5.573215D-01
MO Center= 3.8D-01, -7.3D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301521 2 C s 64 -0.233266 3 C s
119 0.138416 7 H s 39 0.134020 2 C s
6 -0.129157 1 C s 129 -0.116301 8 H s
66 0.115175 3 C py 118 0.114433 7 H s
68 -0.109030 3 C s 31 -0.101815 2 C s
Vector 7 Occ=2.000000D+00 E=-4.708493D-01
MO Center= 4.6D-01, 2.8D-03, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204428 3 C px 139 0.172848 9 H s
37 0.161623 2 C py 61 0.150735 3 C px
8 0.124936 1 C py 138 0.124670 9 H s
109 0.122540 6 H s 119 0.120861 7 H s
33 0.119207 2 C py 69 0.095928 3 C px
Vector 8 Occ=2.000000D+00 E=-4.281490D-01
MO Center= -5.5D-03, -3.2D-01, 3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222232 3 C py 129 -0.182454 8 H s
36 0.169517 2 C px 62 0.163216 3 C py
7 -0.157683 1 C px 128 -0.125186 8 H s
32 0.119166 2 C px 37 -0.115894 2 C py
8 -0.115212 1 C py 70 0.112808 3 C py
Vector 9 Occ=2.000000D+00 E=-4.169459D-01
MO Center= -1.2D+00, 2.0D-01, -2.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275030 1 C pz 89 0.207175 4 H s
5 0.196241 1 C pz 99 -0.171978 5 H s
13 0.167927 1 C pz 88 0.145727 4 H s
98 -0.120061 5 H s 38 0.103612 2 C pz
90 0.089013 4 H s 100 -0.074860 5 H s
Vector 10 Occ=2.000000D+00 E=-3.772453D-01
MO Center= -4.8D-01, 3.3D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.219862 1 C py 109 0.209002 6 H s
65 -0.158527 3 C px 4 0.157291 1 C py
108 0.151186 6 H s 12 0.147740 1 C py
37 -0.125093 2 C py 139 -0.122218 9 H s
61 -0.116222 3 C px 99 -0.114741 5 H s
Vector 11 Occ=2.000000D+00 E=-3.480385D-01
MO Center= 3.1D-01, -3.6D-03, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.184274 7 H s 7 0.172593 1 C px
36 -0.164403 2 C px 129 -0.143319 8 H s
37 -0.133653 2 C py 118 -0.133375 7 H s
139 0.133416 9 H s 3 0.119064 1 C px
65 0.113760 3 C px 32 -0.113184 2 C px
Vector 12 Occ=2.000000D+00 E=-2.613548D-01
MO Center= 5.2D-01, -2.1D-01, 8.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275177 3 C pz 38 0.252764 2 C pz
71 0.236003 3 C pz 42 0.214511 2 C pz
63 0.183071 3 C pz 34 0.167372 2 C pz
89 -0.100179 4 H s 90 -0.087682 4 H s
9 -0.085391 1 C pz 99 0.070538 5 H s
Vector 13 Occ=0.000000D+00 E=-6.347138D-03
MO Center= 4.0D-01, -3.4D-01, 1.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -0.835233 4 H s 14 0.768802 1 C s
46 0.682367 2 C pz 75 -0.657791 3 C pz
101 0.594415 5 H s 42 0.387313 2 C pz
71 -0.345316 3 C pz 90 -0.300773 4 H s
38 0.259014 2 C pz 67 -0.215470 3 C pz
Vector 14 Occ=0.000000D+00 E=-4.443076D-03
MO Center= -5.9D-01, 4.1D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.787478 1 C s 43 -3.827607 2 C s
72 2.726672 3 C s 44 1.669818 2 C px
121 -1.451641 7 H s 45 1.158707 2 C py
131 -1.112627 8 H s 111 -1.055409 6 H s
101 -1.039412 5 H s 91 -0.889054 4 H s
Vector 15 Occ=0.000000D+00 E= 1.511858D-02
MO Center= 4.8D-01, 4.7D-01, -7.7D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.313652 1 C s 121 2.651040 7 H s
72 -2.314740 3 C s 141 1.558937 9 H s
43 -1.434024 2 C s 45 -1.399086 2 C py
101 -1.323712 5 H s 91 -1.092303 4 H s
131 -0.654500 8 H s 111 -0.516639 6 H s
Vector 16 Occ=0.000000D+00 E= 1.722261D-02
MO Center= 4.8D-01, -6.3D-01, -8.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.235662 3 C s 131 -2.229382 8 H s
111 1.832448 6 H s 141 -1.598178 9 H s
43 -1.458396 2 C s 121 1.134647 7 H s
74 -0.557719 3 C py 15 0.487786 1 C px
16 -0.489495 1 C py 45 -0.393583 2 C py
Vector 17 Occ=0.000000D+00 E= 3.870671D-02
MO Center= -1.5D+00, 1.8D-01, 7.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.029776 2 C s 72 -4.291427 3 C s
91 -3.993637 4 H s 111 2.084443 6 H s
101 2.038394 5 H s 17 1.487552 1 C pz
73 1.409766 3 C px 45 -1.267991 2 C py
14 -1.240272 1 C s 131 0.929369 8 H s
Vector 18 Occ=0.000000D+00 E= 4.562486D-02
MO Center= 8.6D-01, -3.4D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.022497 9 H s 43 5.728749 2 C s
131 -5.035664 8 H s 121 -4.840333 7 H s
73 -3.534223 3 C px 44 3.424055 2 C px
72 -3.130635 3 C s 74 -3.127854 3 C py
45 1.750775 2 C py 111 1.288783 6 H s
Vector 19 Occ=0.000000D+00 E= 5.205902D-02
MO Center= -8.0D-01, -1.8D-01, -8.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.299917 2 C s 72 -4.578334 3 C s
111 4.203467 6 H s 101 -3.802243 5 H s
131 3.319501 8 H s 14 -2.327467 1 C s
73 2.195278 3 C px 16 -1.792837 1 C py
141 -1.564088 9 H s 44 -1.198978 2 C px
Vector 20 Occ=0.000000D+00 E= 7.987541D-02
MO Center= -7.7D-01, -1.7D-01, -5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.515110 3 C s 43 -5.025904 2 C s
45 3.155324 2 C py 14 -2.823365 1 C s
15 -2.492584 1 C px 44 -2.461617 2 C px
74 2.362227 3 C py 16 -2.127817 1 C py
91 -1.991026 4 H s 131 1.651751 8 H s
Vector 21 Occ=0.000000D+00 E= 8.758239D-02
MO Center= 4.3D-01, -2.2D-01, 2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.711533 2 C s 72 -5.229884 3 C s
14 -2.778400 1 C s 101 2.483944 5 H s
45 -2.424693 2 C py 16 1.586638 1 C py
91 -1.492007 4 H s 121 1.382629 7 H s
73 1.054123 3 C px 74 -1.020657 3 C py
Vector 22 Occ=0.000000D+00 E= 9.081517D-02
MO Center= 5.3D-02, -4.1D-02, 3.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.943805 2 C s 72 -17.303121 3 C s
14 -16.753922 1 C s 45 -8.080777 2 C py
121 7.040426 7 H s 73 6.092968 3 C px
44 -5.372160 2 C px 15 -5.254598 1 C px
141 -3.747056 9 H s 131 2.940270 8 H s
Vector 23 Occ=0.000000D+00 E= 1.082083D-01
MO Center= -5.0D-01, 8.5D-01, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.063577 2 C s 14 -6.770227 1 C s
72 -5.869058 3 C s 101 -3.587435 5 H s
17 -3.060991 1 C pz 45 -2.985182 2 C py
91 2.962685 4 H s 131 2.183620 8 H s
141 -2.078555 9 H s 73 2.047167 3 C px
Vector 24 Occ=0.000000D+00 E= 1.145918D-01
MO Center= 1.1D-01, 3.0D-01, -8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.234434 3 C s 14 5.956426 1 C s
44 4.907847 2 C px 45 -3.577728 2 C py
43 -3.143755 2 C s 16 2.920483 1 C py
101 1.813267 5 H s 73 -1.612417 3 C px
68 -1.382868 3 C s 131 1.360937 8 H s
Vector 25 Occ=0.000000D+00 E= 1.235419D-01
MO Center= -8.9D-01, 3.9D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.370576 1 C s 111 -3.478081 6 H s
101 -2.899993 5 H s 141 -2.672287 9 H s
44 2.483184 2 C px 91 -2.394543 4 H s
72 2.368201 3 C s 39 -1.331162 2 C s
68 -1.289895 3 C s 74 -1.252061 3 C py
Vector 26 Occ=0.000000D+00 E= 1.366163D-01
MO Center= 4.1D-01, 6.4D-01, -7.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.330332 1 C s 72 -8.148775 3 C s
121 6.235914 7 H s 45 -5.092893 2 C py
43 -2.827488 2 C s 101 -2.780222 5 H s
74 -2.128496 3 C py 131 -1.847236 8 H s
141 1.840561 9 H s 91 -1.632192 4 H s
Vector 27 Occ=0.000000D+00 E= 1.389832D-01
MO Center= 3.6D-01, -5.8D-03, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.826340 1 C s 72 -8.530410 3 C s
44 7.555412 2 C px 15 4.972435 1 C px
74 -4.726157 3 C py 46 4.470464 2 C pz
91 3.547726 4 H s 17 -3.265454 1 C pz
131 -2.845032 8 H s 43 -2.548149 2 C s
Vector 28 Occ=0.000000D+00 E= 1.404245D-01
MO Center= 3.7D-01, -4.1D-01, -1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.014258 1 C s 72 -11.890117 3 C s
44 5.552214 2 C px 111 -4.429970 6 H s
141 4.382178 9 H s 43 -3.771259 2 C s
16 2.809419 1 C py 131 2.726319 8 H s
73 -2.690964 3 C px 91 2.312744 4 H s
Vector 29 Occ=0.000000D+00 E= 1.444284D-01
MO Center= 5.2D-01, -6.8D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.414542 1 C s 72 -22.794304 3 C s
44 17.782944 2 C px 74 -10.394586 3 C py
15 8.117701 1 C px 131 -7.231820 8 H s
45 -6.021276 2 C py 101 4.442573 5 H s
16 2.764024 1 C py 17 2.425463 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.590930D-01
MO Center= 9.4D-01, -5.6D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.992576 3 C px 141 -10.073797 9 H s
72 -9.949214 3 C s 131 8.953592 8 H s
14 8.811358 1 C s 45 -7.960497 2 C py
121 6.846424 7 H s 74 4.213262 3 C py
44 -3.134030 2 C px 43 -2.893458 2 C s
Vector 31 Occ=0.000000D+00 E= 1.691667D-01
MO Center= -1.3D-01, 2.0D-01, 3.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.323286 2 C s 72 -33.780393 3 C s
44 7.575912 2 C px 74 -7.160610 3 C py
111 6.008550 6 H s 45 -4.611350 2 C py
121 -4.623570 7 H s 91 -4.596942 4 H s
73 3.955903 3 C px 17 3.018621 1 C pz
Vector 32 Occ=0.000000D+00 E= 1.844650D-01
MO Center= -1.1D+00, 3.1D-02, -4.5D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.800233 3 C s 43 -12.692052 2 C s
45 7.399035 2 C py 101 -4.728257 5 H s
74 4.504455 3 C py 121 -3.836657 7 H s
44 -2.870088 2 C px 91 2.558097 4 H s
131 2.332617 8 H s 100 2.014939 5 H s
Vector 33 Occ=0.000000D+00 E= 2.023589D-01
MO Center= -2.1D-01, -1.8D-01, -8.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 31.216080 3 C s 43 -22.302529 2 C s
45 10.530543 2 C py 44 -8.105451 2 C px
74 7.841647 3 C py 14 -6.004223 1 C s
73 -3.800644 3 C px 68 -2.843806 3 C s
111 -2.614096 6 H s 15 -2.502233 1 C px
Vector 34 Occ=0.000000D+00 E= 2.144618D-01
MO Center= 7.3D-01, -1.9D-01, 4.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.138629 2 C s 14 -33.532283 1 C s
72 -30.246033 3 C s 44 -10.340215 2 C px
45 -10.128393 2 C py 15 -9.372641 1 C px
121 5.126465 7 H s 73 3.985838 3 C px
140 3.639354 9 H s 39 -3.562176 2 C s
Vector 35 Occ=0.000000D+00 E= 2.217718D-01
MO Center= -3.5D-01, 4.5D-01, 1.0D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.374284 2 C s 72 -24.475945 3 C s
73 8.125569 3 C px 45 -5.732072 2 C py
14 -4.014639 1 C s 141 -3.628685 9 H s
74 -3.021560 3 C py 110 2.643837 6 H s
120 -2.582968 7 H s 90 -2.534621 4 H s
Vector 36 Occ=0.000000D+00 E= 2.570387D-01
MO Center= -5.1D-01, 1.5D-01, 2.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.345983 1 C s 44 15.843138 2 C px
43 -14.971666 2 C s 15 7.968089 1 C px
72 -6.655602 3 C s 74 -6.292748 3 C py
121 -6.176009 7 H s 73 -5.904472 3 C px
131 -5.801508 8 H s 141 4.907205 9 H s
Vector 37 Occ=0.000000D+00 E= 2.962806D-01
MO Center= -9.5D-01, 3.2D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.962271 1 C s 43 -15.407165 2 C s
10 7.860473 1 C s 73 6.609422 3 C px
45 -6.024574 2 C py 121 6.023703 7 H s
39 -5.860770 2 C s 141 -5.250051 9 H s
90 -5.169711 4 H s 100 -5.004096 5 H s
Vector 38 Occ=0.000000D+00 E= 3.465099D-01
MO Center= 2.7D-01, -1.4D-01, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.010990 1 C s 44 14.694691 2 C px
43 -13.100557 2 C s 73 -11.496139 3 C px
131 -7.834036 8 H s 45 7.669783 2 C py
74 -7.500483 3 C py 141 6.723407 9 H s
121 -6.398549 7 H s 10 6.059247 1 C s
Vector 39 Occ=0.000000D+00 E= 3.589504D-01
MO Center= 4.3D-01, -5.7D-01, 4.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.389486 3 C s 43 -9.199083 2 C s
68 -9.224732 3 C s 39 7.998599 2 C s
44 -5.732589 2 C px 14 -4.877087 1 C s
74 4.824056 3 C py 41 -4.382580 2 C py
45 4.346956 2 C py 70 -4.045423 3 C py
Vector 40 Occ=0.000000D+00 E= 4.140562D-01
MO Center= 1.5D-01, 3.2D-01, -1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.025908 2 C s 72 -10.540440 3 C s
45 -6.593231 2 C py 68 -6.033194 3 C s
73 4.240246 3 C px 121 3.485233 7 H s
141 -2.807496 9 H s 64 2.556548 3 C s
10 2.336700 1 C s 14 -2.278310 1 C s
Vector 41 Occ=0.000000D+00 E= 4.302701D-01
MO Center= -2.0D-01, -3.4D-02, -1.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.360158 2 C s 14 -9.399487 1 C s
39 -5.602774 2 C s 10 -3.638057 1 C s
72 -3.636486 3 C s 73 -3.573916 3 C px
141 3.390758 9 H s 35 2.645489 2 C s
74 -2.300718 3 C py 130 -2.297182 8 H s
Vector 42 Occ=0.000000D+00 E= 4.380850D-01
MO Center= 2.9D-02, 2.1D-01, 5.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.865174 3 C s 43 -8.180930 2 C s
10 5.429723 1 C s 45 4.675628 2 C py
39 -3.726594 2 C s 121 -3.240126 7 H s
74 3.189179 3 C py 14 3.001776 1 C s
120 -2.730183 7 H s 110 -2.475451 6 H s
Vector 43 Occ=0.000000D+00 E= 4.516488D-01
MO Center= -1.0D+00, 4.2D-01, -8.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.124869 2 C s 72 -13.146996 3 C s
45 -5.890853 2 C py 68 -3.716240 3 C s
17 3.510071 1 C pz 74 -3.043535 3 C py
14 -2.691303 1 C s 90 -2.435475 4 H s
91 -2.365891 4 H s 101 2.204670 5 H s
Vector 44 Occ=0.000000D+00 E= 4.764667D-01
MO Center= -4.2D-01, 6.0D-02, 6.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.328234 2 C s 72 -8.594196 3 C s
73 2.824832 3 C px 45 -2.497807 2 C py
14 -2.166266 1 C s 16 -2.176455 1 C py
111 1.904133 6 H s 10 -1.697961 1 C s
74 -1.578036 3 C py 101 -1.554692 5 H s
Vector 45 Occ=0.000000D+00 E= 4.971841D-01
MO Center= 4.9D-01, -5.8D-01, 3.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.393616 3 C s 43 -14.037808 2 C s
45 6.259516 2 C py 10 4.907623 1 C s
14 4.576293 1 C s 140 -2.881879 9 H s
16 -2.582061 1 C py 68 -2.522749 3 C s
121 -2.499006 7 H s 131 -2.357788 8 H s
Vector 46 Occ=0.000000D+00 E= 5.303692D-01
MO Center= 1.5D-01, -7.0D-02, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.841689 2 C s 10 -10.332320 1 C s
14 -8.714991 1 C s 72 -5.112257 3 C s
120 -3.176457 7 H s 6 3.094234 1 C s
39 2.888076 2 C s 130 2.696466 8 H s
121 -2.400627 7 H s 90 2.223683 4 H s
Vector 47 Occ=0.000000D+00 E= 5.336837D-01
MO Center= 6.5D-01, 5.2D-02, 4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.249658 2 C s 14 -4.745202 1 C s
10 -4.283750 1 C s 72 -4.220105 3 C s
39 2.570153 2 C s 120 -1.826296 7 H s
110 1.478017 6 H s 6 1.380675 1 C s
130 1.343817 8 H s 13 1.295545 1 C pz
Vector 48 Occ=0.000000D+00 E= 5.446620D-01
MO Center= 6.2D-01, -8.2D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.076486 3 C s 68 11.799504 3 C s
43 6.340093 2 C s 39 -5.795343 2 C s
10 5.301403 1 C s 14 4.738940 1 C s
64 -4.239076 3 C s 44 2.974710 2 C px
35 2.448503 2 C s 85 -2.361801 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.523304D-01
MO Center= -9.8D-01, 2.7D-01, 1.5D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.293582 1 C s 6 -4.257120 1 C s
68 -3.425212 3 C s 90 -2.900855 4 H s
39 -2.786265 2 C s 24 -2.583354 1 C dxx
110 -2.283224 6 H s 27 -2.197634 1 C dyy
140 2.174357 9 H s 29 -2.057645 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.590300D-01
MO Center= 5.6D-01, 4.2D-01, 1.9D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.449673 2 C s 39 -9.695912 2 C s
72 -8.202122 3 C s 14 -5.374797 1 C s
10 -3.415289 1 C s 120 2.794977 7 H s
131 2.790591 8 H s 73 2.668582 3 C px
68 2.509252 3 C s 35 2.382299 2 C s
Vector 51 Occ=0.000000D+00 E= 5.698883D-01
MO Center= -7.2D-01, 4.6D-01, -3.5D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.905042 1 C s 68 7.848810 3 C s
44 5.072482 2 C px 72 -4.840602 3 C s
39 -3.839972 2 C s 12 3.492622 1 C py
110 -3.447549 6 H s 111 3.139228 6 H s
121 -2.199898 7 H s 141 2.111237 9 H s
Vector 52 Occ=0.000000D+00 E= 5.754724D-01
MO Center= -1.1D+00, -1.1D-01, -4.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.855183 2 C s 10 -5.845994 1 C s
14 -5.066754 1 C s 72 -4.638984 3 C s
13 3.472422 1 C pz 100 3.288373 5 H s
101 -2.849840 5 H s 91 2.550445 4 H s
44 -2.000676 2 C px 6 1.829358 1 C s
Vector 53 Occ=0.000000D+00 E= 6.002820D-01
MO Center= 1.2D-01, -8.8D-02, 4.5D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.543449 2 C s 39 -10.008746 2 C s
72 -7.635389 3 C s 14 -6.632317 1 C s
10 6.295091 1 C s 44 -4.216999 2 C px
15 -2.963857 1 C px 40 2.731504 2 C px
11 2.585178 1 C px 45 -2.457363 2 C py
Vector 54 Occ=0.000000D+00 E= 6.029388D-01
MO Center= 2.4D-01, 4.8D-02, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.472940 2 C s 39 11.362334 2 C s
10 -8.386255 1 C s 72 7.316795 3 C s
44 4.304152 2 C px 14 4.204925 1 C s
45 3.566339 2 C py 15 3.108883 1 C px
11 -2.849757 1 C px 35 -2.807289 2 C s
Vector 55 Occ=0.000000D+00 E= 6.391138D-01
MO Center= 3.8D-01, -3.1D-01, 2.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.488633 1 C s 39 -5.901670 2 C s
43 4.025617 2 C s 72 -3.257951 3 C s
90 -2.265260 4 H s 6 -2.001821 1 C s
40 1.704711 2 C px 35 1.684532 2 C s
13 1.582033 1 C pz 68 1.292028 3 C s
Vector 56 Occ=0.000000D+00 E= 6.817879D-01
MO Center= -2.3D-01, 2.3D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.173099 1 C s 43 -12.662839 2 C s
10 -6.352264 1 C s 39 6.207573 2 C s
15 2.896080 1 C px 40 -2.742449 2 C px
11 -2.697700 1 C px 90 -2.335587 4 H s
72 1.990561 3 C s 100 -1.986131 5 H s
Vector 57 Occ=0.000000D+00 E= 6.869684D-01
MO Center= 9.5D-01, -2.6D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.846728 1 C s 43 -11.688194 2 C s
44 10.803429 2 C px 73 -9.414157 3 C px
45 7.439090 2 C py 120 -6.073423 7 H s
72 5.976871 3 C s 130 -5.893690 8 H s
121 -5.490136 7 H s 141 4.938989 9 H s
Vector 58 Occ=0.000000D+00 E= 7.000146D-01
MO Center= -2.9D-01, 4.7D-02, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.989214 1 C s 43 -11.524078 2 C s
44 5.670474 2 C px 10 -4.509631 1 C s
15 3.981643 1 C px 39 3.338365 2 C s
40 -2.814495 2 C px 11 -2.684879 1 C px
100 -2.689409 5 H s 90 -2.449458 4 H s
Vector 59 Occ=0.000000D+00 E= 7.201798D-01
MO Center= 7.7D-01, -2.3D-01, 5.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.976265 3 C s 43 -18.370834 2 C s
68 -14.802251 3 C s 39 13.434781 2 C s
74 6.149395 3 C py 44 -6.088375 2 C px
70 -6.093407 3 C py 41 -5.906157 2 C py
45 5.493321 2 C py 40 5.158550 2 C px
Vector 60 Occ=0.000000D+00 E= 7.761837D-01
MO Center= 2.2D-01, -1.5D-01, -4.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.557856 2 C px 69 -3.195992 3 C px
70 -2.231977 3 C py 44 -2.170026 2 C px
73 2.086371 3 C px 141 -2.083608 9 H s
139 2.071925 9 H s 131 1.964102 8 H s
43 -1.906820 2 C s 74 1.652417 3 C py
Vector 61 Occ=0.000000D+00 E= 8.355283D-01
MO Center= -7.3D-01, 5.0D-01, -5.1D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.569484 1 C s 68 4.291149 3 C s
41 3.523978 2 C py 72 -2.570711 3 C s
10 -2.506422 1 C s 43 -2.118769 2 C s
45 -1.992335 2 C py 119 -1.514638 7 H s
121 1.475073 7 H s 12 -1.459267 1 C py
Vector 62 Occ=0.000000D+00 E= 8.813144D-01
MO Center= -6.5D-01, 2.1D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.956705 1 C s 72 2.786082 3 C s
14 -2.581130 1 C s 39 -2.319281 2 C s
41 -2.202060 2 C py 68 -1.956790 3 C s
69 1.394768 3 C px 6 -1.334486 1 C s
45 1.200421 2 C py 119 1.127096 7 H s
Vector 63 Occ=0.000000D+00 E= 9.123664D-01
MO Center= 1.1D+00, -1.1D+00, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.993950 3 C px 73 -2.028429 3 C px
70 1.959924 3 C py 139 -1.708385 9 H s
141 1.715891 9 H s 40 -1.574870 2 C px
131 -1.520067 8 H s 44 1.493682 2 C px
129 1.491053 8 H s 10 -1.106136 1 C s
Vector 64 Occ=0.000000D+00 E= 9.320222D-01
MO Center= -3.0D-01, 2.6D-01, 2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.519958 2 C s 41 -5.062412 2 C py
10 -5.012110 1 C s 68 -4.737355 3 C s
14 4.678843 1 C s 40 -3.306755 2 C px
69 3.260423 3 C px 43 -3.081480 2 C s
11 -2.610700 1 C px 35 -2.457761 2 C s
Vector 65 Occ=0.000000D+00 E= 9.332422D-01
MO Center= -2.8D-01, 1.5D-01, -4.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.635207 1 C s 39 -6.498025 2 C s
72 2.772445 3 C s 40 2.473050 2 C px
14 -1.970629 1 C s 11 1.960766 1 C px
35 1.651343 2 C s 6 -1.415555 1 C s
69 -1.255410 3 C px 45 1.153842 2 C py
Vector 66 Occ=0.000000D+00 E= 9.869419D-01
MO Center= 5.2D-01, -1.8D-01, 9.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.714766 1 C s 43 -2.125306 2 C s
10 -1.842805 1 C s 39 1.823702 2 C s
40 -1.712755 2 C px 28 1.239065 1 C dyz
68 1.212682 3 C s 147 -1.093445 9 H pz
44 1.018188 2 C px 71 0.964641 3 C pz
Vector 67 Occ=0.000000D+00 E= 1.012883D+00
MO Center= 5.5D-01, -4.4D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 2.015485 2 C py 68 1.898447 3 C s
39 -1.612211 2 C s 40 -1.599290 2 C px
72 -1.482644 3 C s 12 -1.310723 1 C py
71 -1.207336 3 C pz 109 1.109618 6 H s
137 1.084526 8 H pz 43 0.795363 2 C s
Vector 68 Occ=0.000000D+00 E= 1.028763D+00
MO Center= 1.6D-01, 1.4D-03, 9.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.390680 3 C s 10 4.824950 1 C s
43 -4.381523 2 C s 40 4.331183 2 C px
68 -2.464122 3 C s 45 2.246584 2 C py
41 -2.211626 2 C py 109 -1.634436 6 H s
12 1.570927 1 C py 11 1.386764 1 C px
Vector 69 Occ=0.000000D+00 E= 1.084610D+00
MO Center= -3.8D-01, 4.9D-02, -8.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.843528 2 C s 68 -6.934825 3 C s
14 -5.771643 1 C s 72 -5.056395 3 C s
45 -2.594998 2 C py 70 -2.551879 3 C py
35 2.206023 2 C s 40 1.838091 2 C px
69 1.734693 3 C px 44 -1.714213 2 C px
Vector 70 Occ=0.000000D+00 E= 1.120863D+00
MO Center= 1.5D-03, -1.6D-02, -4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.198748 2 C s 10 -2.140173 1 C s
13 1.869333 1 C pz 41 -1.657341 2 C py
86 1.595514 3 C dyz 42 -1.423329 2 C pz
64 -1.311921 3 C s 35 -1.269995 2 C s
43 -1.253987 2 C s 87 -1.234275 3 C dzz
Vector 71 Occ=0.000000D+00 E= 1.145273D+00
MO Center= -1.9D-01, 1.2D-01, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.892262 3 C s 43 -3.858817 2 C s
45 2.858620 2 C py 10 2.697328 1 C s
13 -2.539652 1 C pz 40 2.464589 2 C px
64 -2.438672 3 C s 41 -1.992855 2 C py
82 -1.878201 3 C dxx 42 1.703377 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.166815D+00
MO Center= -3.7D-01, 7.5D-02, -6.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.960016 3 C s 10 3.250337 1 C s
40 2.590269 2 C px 39 -2.491767 2 C s
64 -2.391366 3 C s 13 2.373813 1 C pz
43 -2.208725 2 C s 89 -2.015917 4 H s
82 -1.715357 3 C dxx 72 1.602733 3 C s
Vector 73 Occ=0.000000D+00 E= 1.171558D+00
MO Center= -6.9D-01, 5.8D-02, 7.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.961133 1 C s 43 -4.851618 2 C s
12 -3.741991 1 C py 41 3.429010 2 C py
68 2.751754 3 C s 10 2.442519 1 C s
44 2.433561 2 C px 99 -1.840351 5 H s
39 -1.805092 2 C s 70 1.796431 3 C py
Vector 74 Occ=0.000000D+00 E= 1.213200D+00
MO Center= -7.5D-01, 1.2D-01, -7.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.335989 1 C s 68 -7.263891 3 C s
72 4.917671 3 C s 11 4.431050 1 C px
43 -4.346764 2 C s 64 3.696634 3 C s
35 -3.035342 2 C s 56 -2.668500 2 C dyy
82 2.485786 3 C dxx 85 2.479091 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.237182D+00
MO Center= 6.6D-02, 4.0D-02, -4.6D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.899524 3 C s 10 4.729971 1 C s
43 3.649751 2 C s 14 -2.606515 1 C s
35 2.360991 2 C s 70 -2.353514 3 C py
6 -2.041775 1 C s 41 -1.968288 2 C py
69 1.932488 3 C px 40 1.816870 2 C px
Vector 76 Occ=0.000000D+00 E= 1.288235D+00
MO Center= 2.1D-01, 3.1D-02, 1.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.044118 3 C s 26 1.569046 1 C dxz
84 1.439754 3 C dxz 53 -1.334863 2 C dxx
83 -1.288970 3 C dxy 11 1.274457 1 C px
72 -1.266185 3 C s 35 -1.245364 2 C s
130 -1.183580 8 H s 129 1.045764 8 H s
Vector 77 Occ=0.000000D+00 E= 1.305552D+00
MO Center= 3.4D-02, -1.6D-01, 5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.836835 1 C s 68 -10.830299 3 C s
72 9.237435 3 C s 43 -7.539111 2 C s
40 6.507327 2 C px 70 -4.964002 3 C py
39 4.591129 2 C s 41 -3.698312 2 C py
11 2.924671 1 C px 29 -2.594782 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.334131D+00
MO Center= -2.1D-01, 2.6D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.744215 1 C s 39 -4.941803 2 C s
40 3.178429 2 C px 43 3.140228 2 C s
72 -2.792414 3 C s 14 -2.279583 1 C s
27 -2.218932 1 C dyy 6 -1.743240 1 C s
69 -1.440414 3 C px 35 1.406444 2 C s
Vector 79 Occ=0.000000D+00 E= 1.355236D+00
MO Center= -2.7D-01, 2.9D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.456150 3 C s 10 5.211462 1 C s
39 -4.095933 2 C s 40 2.679116 2 C px
64 2.180055 3 C s 54 1.787573 2 C dxy
82 1.764501 3 C dxx 110 -1.764616 6 H s
87 1.629123 3 C dzz 12 1.544729 1 C py
Vector 80 Occ=0.000000D+00 E= 1.381228D+00
MO Center= -2.6D-01, 1.7D-01, 4.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.389303 2 C s 72 -11.398800 3 C s
39 -10.529690 2 C s 68 9.235795 3 C s
45 -2.766150 2 C py 41 2.744651 2 C py
64 -2.634043 3 C s 70 2.401493 3 C py
35 2.166737 2 C s 74 -2.026797 3 C py
Vector 81 Occ=0.000000D+00 E= 1.390862D+00
MO Center= -6.3D-01, 3.0D-01, 1.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.968195 2 C s 43 -5.440822 2 C s
6 -3.553218 1 C s 24 -3.543292 1 C dxx
68 -3.548573 3 C s 40 -2.796544 2 C px
35 -2.766693 2 C s 27 -2.605947 1 C dyy
56 -2.463728 2 C dyy 58 -2.303327 2 C dzz
Vector 82 Occ=0.000000D+00 E= 1.429086D+00
MO Center= 1.4D-01, 1.9D-01, 4.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.735745 2 C s 43 -7.103420 2 C s
72 5.242330 3 C s 109 -2.757096 6 H s
12 2.682115 1 C py 129 2.249569 8 H s
83 -1.866168 3 C dxy 69 1.786479 3 C px
10 -1.749849 1 C s 25 -1.738168 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.443562D+00
MO Center= -7.4D-01, 3.4D-01, -2.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.824238 1 C dyz 10 3.745813 1 C s
39 -3.524374 2 C s 89 3.273768 4 H s
68 2.848229 3 C s 99 -2.715597 5 H s
29 -2.342097 1 C dzz 13 -2.250192 1 C pz
57 -2.189654 2 C dyz 6 -2.034243 1 C s
Vector 84 Occ=0.000000D+00 E= 1.455490D+00
MO Center= 3.9D-01, -1.4D-02, -1.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.064007 2 C s 10 -4.101585 1 C s
41 -4.105455 2 C py 44 -4.050848 2 C px
43 -3.627855 2 C s 69 3.246922 3 C px
72 3.118155 3 C s 74 3.077195 3 C py
68 -2.760979 3 C s 140 -2.757567 9 H s
Vector 85 Occ=0.000000D+00 E= 1.485248D+00
MO Center= 4.0D-01, -2.4D-01, 9.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.215644 3 C s 10 9.456565 1 C s
39 -9.457061 2 C s 72 -5.979242 3 C s
85 -4.495802 3 C dyy 64 -4.269590 3 C s
6 -4.093875 1 C s 35 3.963001 2 C s
43 3.673268 2 C s 29 -3.518645 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.509595D+00
MO Center= 3.6D-01, -7.8D-01, 9.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.119752 1 C s 68 7.450956 3 C s
44 5.654570 2 C px 43 -4.968894 2 C s
39 -3.928967 2 C s 130 -3.695680 8 H s
10 3.120580 1 C s 73 -2.740776 3 C px
121 -2.580420 7 H s 129 -2.535397 8 H s
Vector 87 Occ=0.000000D+00 E= 1.519919D+00
MO Center= -1.5D-01, -6.2D-02, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.752618 1 C dxz 39 -3.449444 2 C s
89 2.971769 4 H s 55 2.040632 2 C dxz
68 1.853261 3 C s 90 1.798194 4 H s
97 -1.785214 4 H pz 13 -1.580892 1 C pz
129 -1.443287 8 H s 86 -1.392978 3 C dyz
Vector 88 Occ=0.000000D+00 E= 1.531326D+00
MO Center= 1.5D-01, 1.0D-01, -8.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.055244 2 C s 14 11.341137 1 C s
39 8.709143 2 C s 10 6.784562 1 C s
44 5.279329 2 C px 72 4.620712 3 C s
73 -4.226203 3 C px 45 3.546587 2 C py
120 -3.106967 7 H s 70 -2.608698 3 C py
Vector 89 Occ=0.000000D+00 E= 1.549503D+00
MO Center= -5.1D-01, -7.6D-02, -5.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.696636 1 C s 14 5.842946 1 C s
39 -4.754208 2 C s 100 -2.926835 5 H s
90 -2.721212 4 H s 73 2.580717 3 C px
43 -2.533877 2 C s 120 2.386232 7 H s
45 -2.255553 2 C py 83 -2.070697 3 C dxy
Vector 90 Occ=0.000000D+00 E= 1.610193D+00
MO Center= -3.7D-01, 2.5D-02, -2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.958459 2 C s 6 5.927958 1 C s
10 -5.783722 1 C s 14 5.482043 1 C s
68 -4.750548 3 C s 43 -4.722855 2 C s
27 4.133792 1 C dyy 109 -3.999428 6 H s
29 3.502946 1 C dzz 139 3.137782 9 H s
Vector 91 Occ=0.000000D+00 E= 1.698910D+00
MO Center= -3.9D-01, 3.1D-01, -6.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.162575 1 C s 68 5.052844 3 C s
54 4.728122 2 C dxy 6 4.174320 1 C s
72 -4.063742 3 C s 10 -4.011097 1 C s
25 3.694235 1 C dxy 27 3.453576 1 C dyy
56 -2.672373 2 C dyy 99 -2.622882 5 H s
Vector 92 Occ=0.000000D+00 E= 1.887329D+00
MO Center= 1.7D-01, -1.2D-01, 4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.683858 7 H s 56 -7.759714 2 C dyy
82 7.127292 3 C dxx 139 -6.816031 9 H s
54 -6.511260 2 C dxy 39 5.029578 2 C s
10 -4.846527 1 C s 35 -4.719610 2 C s
68 -3.999572 3 C s 64 3.404883 3 C s
Vector 93 Occ=0.000000D+00 E= 1.969538D+00
MO Center= 4.9D-01, -2.7D-02, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.605112 2 C dxx 129 6.506296 8 H s
64 -6.234903 3 C s 85 -5.972577 3 C dyy
43 5.870686 2 C s 6 -5.337483 1 C s
10 4.859807 1 C s 14 -4.859646 1 C s
82 -4.862970 3 C dxx 35 4.440788 2 C s
Vector 94 Occ=0.000000D+00 E= 2.611916D+00
MO Center= -1.1D+00, -2.7D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.937576 5 H s 39 2.217026 2 C s
89 -2.226649 4 H s 68 -1.855650 3 C s
13 1.475351 1 C pz 119 1.290288 7 H s
10 -1.269697 1 C s 139 -1.250805 9 H s
82 1.223355 3 C dxx 56 -1.171626 2 C dyy
Vector 95 Occ=0.000000D+00 E= 2.658164D+00
MO Center= -1.1D+00, 6.7D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.878839 2 C s 72 -4.808709 3 C s
109 -3.824379 6 H s 14 -2.618339 1 C s
39 -2.073884 2 C s 12 1.905898 1 C py
89 1.534775 4 H s 45 -1.401499 2 C py
111 1.356587 6 H s 108 1.280638 6 H s
Vector 96 Occ=0.000000D+00 E= 2.728105D+00
MO Center= 2.8D-01, -2.6D-01, 8.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.770698 7 H s 129 -3.723029 8 H s
10 -3.198992 1 C s 14 2.982038 1 C s
39 2.406361 2 C s 72 -1.990598 3 C s
64 1.928916 3 C s 35 -1.912565 2 C s
56 -1.724268 2 C dyy 82 1.480862 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.766279D+00
MO Center= 5.2D-01, -2.1D-02, 3.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.194437 2 C pz 67 1.043261 3 C pz
14 1.012949 1 C s 43 -0.952238 2 C s
34 -0.946498 2 C pz 109 0.908051 6 H s
26 -0.870472 1 C dxz 63 -0.842563 3 C pz
68 0.649825 3 C s 12 -0.537714 1 C py
Vector 98 Occ=0.000000D+00 E= 2.831534D+00
MO Center= 1.3D+00, -2.9D-01, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.164212 3 C s 139 4.881861 9 H s
43 -4.391705 2 C s 45 2.355355 2 C py
64 -2.356371 3 C s 119 2.292432 7 H s
85 -2.039884 3 C dyy 129 1.984857 8 H s
41 -1.961648 2 C py 68 -1.832948 3 C s
Vector 99 Occ=0.000000D+00 E= 2.888052D+00
MO Center= 5.7D-01, -3.1D-01, 4.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.375572 5 H s 67 -1.245779 3 C pz
38 1.206458 2 C pz 72 0.984337 3 C s
43 -0.879014 2 C s 63 0.871541 3 C pz
34 -0.826304 2 C pz 89 -0.704595 4 H s
139 0.695263 9 H s 13 0.643834 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.967709D+00
MO Center= 3.5D-01, -1.9D-01, 3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.116404 1 C s 39 3.985380 2 C s
43 -3.675224 2 C s 129 3.498426 8 H s
69 3.258020 3 C px 41 -3.004269 2 C py
40 -2.579593 2 C px 119 1.982585 7 H s
10 -1.959320 1 C s 109 1.871156 6 H s
Vector 101 Occ=0.000000D+00 E= 3.036750D+00
MO Center= -7.2D-01, 7.8D-02, -1.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -4.752705 1 C s 89 -4.489167 4 H s
6 4.456943 1 C s 99 -4.182638 5 H s
109 -3.815735 6 H s 64 3.144683 3 C s
119 3.151811 7 H s 35 -2.932961 2 C s
139 -2.772761 9 H s 56 -2.634872 2 C dyy
Vector 102 Occ=0.000000D+00 E= 3.096798D+00
MO Center= 8.8D-03, -1.1D-01, -7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.428870 5 H s 13 1.076060 1 C pz
12 1.042482 1 C py 129 1.036467 8 H s
64 -0.992898 3 C s 51 0.912048 2 C dyz
78 0.890302 3 C dxz 139 0.873215 9 H s
119 -0.855049 7 H s 6 -0.841453 1 C s
Vector 103 Occ=0.000000D+00 E= 3.145822D+00
MO Center= -1.9D-01, -1.2D-02, 1.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.370730 1 C s 43 2.267723 2 C s
119 -2.170069 7 H s 72 -2.087788 3 C s
39 -1.902465 2 C s 35 1.704731 2 C s
85 -1.710114 3 C dyy 40 1.589298 2 C px
89 1.530184 4 H s 54 1.216885 2 C dxy
Vector 104 Occ=0.000000D+00 E= 3.163488D+00
MO Center= 5.9D-01, -2.8D-01, 8.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.027322 1 C s 119 -2.006201 7 H s
35 1.949408 2 C s 53 1.929577 2 C dxx
85 -1.646113 3 C dyy 64 -1.344042 3 C s
6 -1.307267 1 C s 139 1.294001 9 H s
39 -1.222572 2 C s 40 1.191569 2 C px
Vector 105 Occ=0.000000D+00 E= 3.171080D+00
MO Center= -5.1D-02, -6.4D-02, 2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.298218 4 H s 10 -1.740569 1 C s
13 -1.314820 1 C pz 26 1.242034 1 C dxz
53 -1.061402 2 C dxx 70 0.993818 3 C py
109 -0.977052 6 H s 40 -0.858575 2 C px
68 0.840528 3 C s 35 -0.803189 2 C s
Vector 106 Occ=0.000000D+00 E= 3.191532D+00
MO Center= 3.7D-01, -3.2D-02, 3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.097333 3 C s 64 -2.513719 3 C s
119 -2.333466 7 H s 139 1.956206 9 H s
10 1.943035 1 C s 82 -1.773422 3 C dxx
69 -1.500703 3 C px 109 -1.434941 6 H s
40 1.407653 2 C px 54 -1.343331 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.215692D+00
MO Center= -5.6D-01, 5.8D-02, -7.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.787965 3 C s 99 1.632665 5 H s
26 -1.215384 1 C dxz 28 -1.189637 1 C dyz
20 0.905918 1 C dxz 57 0.740607 2 C dyz
25 -0.720076 1 C dxy 80 0.693431 3 C dyz
83 -0.670176 3 C dxy 41 0.645552 2 C py
Vector 108 Occ=0.000000D+00 E= 3.315859D+00
MO Center= 2.6D-02, 1.7D-01, 5.0D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.818033 2 C s 40 1.805950 2 C px
10 1.586332 1 C s 119 -1.448125 7 H s
69 -1.257342 3 C px 83 -1.079081 3 C dxy
68 1.053802 3 C s 72 1.004400 3 C s
11 0.941192 1 C px 27 -0.818220 1 C dyy
Vector 109 Occ=0.000000D+00 E= 3.379763D+00
MO Center= 4.5D-01, 1.8D-01, 3.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.194565 1 C s 39 -3.072592 2 C s
40 2.946069 2 C px 85 -2.117686 3 C dyy
129 1.726507 8 H s 83 -1.633714 3 C dxy
120 -1.631215 7 H s 53 1.607588 2 C dxx
69 -1.603858 3 C px 73 -1.583732 3 C px
Vector 110 Occ=0.000000D+00 E= 3.402365D+00
MO Center= -1.1D-01, -1.7D-02, 1.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.751195 1 C s 72 2.551754 3 C s
43 -2.426982 2 C s 40 2.181085 2 C px
14 1.282816 1 C s 11 1.243276 1 C px
39 -1.047016 2 C s 26 0.990629 1 C dxz
45 0.954370 2 C py 68 -0.941349 3 C s
Vector 111 Occ=0.000000D+00 E= 3.422600D+00
MO Center= 1.9D-01, -1.6D-01, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.172462 1 C s 68 -5.142329 3 C s
72 5.128122 3 C s 43 -3.630684 2 C s
40 3.213173 2 C px 11 2.679754 1 C px
6 -2.052932 1 C s 44 -1.723595 2 C px
70 -1.694877 3 C py 29 -1.646324 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.513528D+00
MO Center= -5.9D-01, 2.1D-01, -1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.065378 3 C s 139 -2.742632 9 H s
39 -2.722767 2 C s 41 2.363155 2 C py
25 -2.034485 1 C dxy 99 1.914032 5 H s
64 1.701671 3 C s 82 1.532507 3 C dxx
129 -1.484495 8 H s 145 1.258033 9 H px
Vector 113 Occ=0.000000D+00 E= 3.534743D+00
MO Center= -2.3D-01, 6.9D-02, -3.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.038360 1 C pz 99 1.928488 5 H s
72 -1.869948 3 C s 109 1.695813 6 H s
9 1.671838 1 C pz 43 1.641667 2 C s
27 -1.488972 1 C dyy 129 -1.466687 8 H s
55 1.353571 2 C dxz 89 -1.218488 4 H s
Vector 114 Occ=0.000000D+00 E= 3.568975D+00
MO Center= -5.7D-01, 2.3D-01, -5.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -2.467837 4 H s 9 2.364108 1 C pz
68 -2.127518 3 C s 99 2.119220 5 H s
39 2.058208 2 C s 26 -1.862010 1 C dxz
41 -1.143036 2 C py 97 1.135274 4 H pz
13 1.117164 1 C pz 28 -1.111361 1 C dyz
Vector 115 Occ=0.000000D+00 E= 3.595540D+00
MO Center= 2.3D-01, -1.9D-01, 5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.753093 2 C s 89 2.231928 4 H s
43 -2.204652 2 C s 66 -2.120766 3 C py
129 -2.097376 8 H s 119 -2.030307 7 H s
35 1.674829 2 C s 83 1.545648 3 C dxy
53 1.462132 2 C dxx 14 1.424785 1 C s
Vector 116 Occ=0.000000D+00 E= 3.622818D+00
MO Center= -4.4D-01, 1.7D-01, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.761816 6 H s 12 -2.384789 1 C py
8 -2.298196 1 C py 28 2.235989 1 C dyz
14 2.116917 1 C s 99 -1.745346 5 H s
54 -1.699711 2 C dxy 129 -1.643411 8 H s
44 1.594133 2 C px 72 -1.431345 3 C s
Vector 117 Occ=0.000000D+00 E= 3.665871D+00
MO Center= -2.2D-01, 7.0D-02, 8.6D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.424226 8 H s 64 -4.172943 3 C s
14 3.817905 1 C s 53 3.785217 2 C dxx
85 -3.778380 3 C dyy 43 -3.373212 2 C s
119 -3.364852 7 H s 39 2.962477 2 C s
139 2.707116 9 H s 83 -2.654919 3 C dxy
Vector 118 Occ=0.000000D+00 E= 3.669659D+00
MO Center= 2.4D-01, -6.0D-02, 1.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.046180 3 C s 139 -1.826074 9 H s
99 -1.737932 5 H s 129 -1.728020 8 H s
82 1.620210 3 C dxx 28 1.259976 1 C dyz
85 1.167020 3 C dyy 53 -1.097108 2 C dxx
43 1.061215 2 C s 8 -1.034593 1 C py
Vector 119 Occ=0.000000D+00 E= 3.723996D+00
MO Center= -9.4D-02, 1.5D-01, -3.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.327860 7 H s 54 -2.815321 2 C dxy
37 -2.426907 2 C py 72 2.314520 3 C s
109 -2.214652 6 H s 25 -2.054819 1 C dxy
43 -2.022095 2 C s 139 1.645653 9 H s
64 -1.478800 3 C s 56 -1.378316 2 C dyy
Vector 120 Occ=0.000000D+00 E= 3.777669D+00
MO Center= 9.4D-02, -9.1D-02, 9.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.940314 2 C dxy 68 2.713018 3 C s
83 -2.646306 3 C dxy 139 2.518450 9 H s
39 -2.352777 2 C s 70 2.291625 3 C py
41 2.247431 2 C py 37 2.016357 2 C py
65 -1.863154 3 C px 119 -1.844568 7 H s
Vector 121 Occ=0.000000D+00 E= 3.809142D+00
MO Center= -9.9D-01, 2.3D-01, -1.9D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.375344 2 C s 56 1.989657 2 C dyy
14 -1.833374 1 C s 119 -1.692358 7 H s
129 -1.579856 8 H s 83 1.392696 3 C dxy
72 -1.377321 3 C s 35 1.207991 2 C s
6 1.024798 1 C s 29 0.934321 1 C dzz
Vector 122 Occ=0.000000D+00 E= 3.835026D+00
MO Center= 1.8D-01, -4.7D-02, -1.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.639125 9 H s 82 3.382229 3 C dxx
56 -2.842705 2 C dyy 119 2.753766 7 H s
6 -1.867329 1 C s 65 1.809398 3 C px
54 -1.564295 2 C dxy 64 1.479752 3 C s
89 1.472452 4 H s 29 -1.358454 1 C dzz
Vector 123 Occ=0.000000D+00 E= 3.937166D+00
MO Center= 9.6D-01, -3.1D-01, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.640067 9 H pz 72 0.632523 3 C s
134 0.619134 8 H pz 124 0.612784 7 H pz
137 -0.535441 8 H pz 6 0.532684 1 C s
53 -0.526756 2 C dxx 55 0.524707 2 C dxz
127 -0.515466 7 H pz 43 -0.500606 2 C s
Vector 124 Occ=0.000000D+00 E= 3.943769D+00
MO Center= 5.7D-01, -4.3D-01, 4.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.238776 1 C s 43 -1.153403 2 C s
10 1.066506 1 C s 68 -0.954160 3 C s
65 -0.855613 3 C px 139 0.820840 9 H s
143 0.717301 9 H py 53 0.701642 2 C dxx
39 0.677737 2 C s 6 -0.660642 1 C s
Vector 125 Occ=0.000000D+00 E= 3.954561D+00
MO Center= -1.1D+00, -1.2D-02, -2.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.069370 3 C s 26 -0.919657 1 C dxz
102 0.723130 5 H px 9 0.701209 1 C pz
92 -0.674885 4 H px 99 0.662099 5 H s
39 -0.591122 2 C s 72 0.585528 3 C s
10 -0.552321 1 C s 97 0.539265 4 H pz
Vector 126 Occ=0.000000D+00 E= 3.994044D+00
MO Center= 1.1D+00, -1.0D+00, 1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.905514 3 C dxz 78 0.877816 3 C dxz
134 0.753210 8 H pz 144 -0.731929 9 H pz
137 -0.672799 8 H pz 147 0.646311 9 H pz
86 -0.630890 3 C dyz 80 0.620356 3 C dyz
72 -0.398444 3 C s 55 0.269859 2 C dxz
Vector 127 Occ=0.000000D+00 E= 4.014493D+00
MO Center= 7.7D-01, 2.6D-01, 5.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.840366 7 H pz 57 0.804183 2 C dyz
72 0.772147 3 C s 127 -0.773356 7 H pz
51 -0.706801 2 C dyz 43 -0.659720 2 C s
144 -0.514963 9 H pz 134 -0.473143 8 H pz
147 0.468164 9 H pz 84 -0.457327 3 C dxz
Vector 128 Occ=0.000000D+00 E= 4.045750D+00
MO Center= -6.3D-01, 2.7D-01, -8.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.901997 1 C s 39 -3.134268 2 C s
68 2.096730 3 C s 72 -1.592495 3 C s
119 1.406318 7 H s 36 -1.385329 2 C px
139 -1.369848 9 H s 43 -1.335363 2 C s
7 -1.288076 1 C px 11 -1.257388 1 C px
Vector 129 Occ=0.000000D+00 E= 4.080521D+00
MO Center= -8.2D-01, 3.0D-01, -2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.732318 3 C s 43 3.465453 2 C s
45 -1.681637 2 C py 39 -1.498764 2 C s
54 1.295523 2 C dxy 6 1.151983 1 C s
82 -1.069831 3 C dxx 139 0.979026 9 H s
83 0.963256 3 C dxy 53 -0.919838 2 C dxx
Vector 130 Occ=0.000000D+00 E= 4.111885D+00
MO Center= -1.1D+00, 6.7D-01, -2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.989857 1 C pz 40 0.967971 2 C px
10 0.901789 1 C s 28 0.847799 1 C dyz
114 0.767532 6 H pz 119 -0.748649 7 H s
14 -0.735241 1 C s 72 0.716147 3 C s
117 -0.668049 6 H pz 35 0.653723 2 C s
Vector 131 Occ=0.000000D+00 E= 4.119538D+00
MO Center= -1.2D-01, 9.8D-02, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.029644 1 C s 40 1.951179 2 C px
39 -1.824039 2 C s 119 -1.383474 7 H s
27 -1.357989 1 C dyy 56 1.350360 2 C dyy
72 1.335343 3 C s 35 1.227600 2 C s
109 1.019471 6 H s 68 0.973588 3 C s
Vector 132 Occ=0.000000D+00 E= 4.161437D+00
MO Center= -6.1D-01, 1.7D-01, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.668346 3 C dyy 129 1.676064 8 H s
53 1.517182 2 C dxx 54 -1.332699 2 C dxy
119 1.301609 7 H s 56 -1.276392 2 C dyy
12 1.251809 1 C py 83 -1.130611 3 C dxy
40 -0.937767 2 C px 64 -0.878174 3 C s
Vector 133 Occ=0.000000D+00 E= 4.221060D+00
MO Center= 2.0D-02, 5.2D-01, -3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.734798 3 C s 10 -3.267224 1 C s
41 2.485373 2 C py 40 -2.236231 2 C px
72 -1.741459 3 C s 39 -1.620859 2 C s
70 1.582392 3 C py 11 -1.507310 1 C px
85 -1.124070 3 C dyy 43 1.043303 2 C s
Vector 134 Occ=0.000000D+00 E= 4.268690D+00
MO Center= -3.3D-01, -3.1D-01, 8.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.650523 2 C s 68 -4.853467 3 C s
72 2.380356 3 C s 10 -2.322386 1 C s
43 -2.287464 2 C s 35 -2.217788 2 C s
119 2.134297 7 H s 64 1.958623 3 C s
41 -1.851340 2 C py 56 -1.826331 2 C dyy
Vector 135 Occ=0.000000D+00 E= 4.438097D+00
MO Center= -1.9D-02, -2.1D-02, 1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.092027 2 C s 139 2.967326 9 H s
68 -2.386797 3 C s 43 -2.313350 2 C s
14 2.284306 1 C s 82 -2.257453 3 C dxx
119 -2.004879 7 H s 129 1.692838 8 H s
54 1.568374 2 C dxy 145 -1.310434 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641526D+00
MO Center= 7.0D-01, -3.6D-01, 9.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.371873 1 C s 43 -3.743372 2 C s
68 2.442007 3 C s 129 -2.377910 8 H s
44 1.909249 2 C px 53 -1.866828 2 C dxx
85 1.874461 3 C dyy 35 -1.704713 2 C s
139 -1.660167 9 H s 6 1.491383 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903361D+00
MO Center= 6.6D-02, 3.2D-01, 4.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.030438 2 C dxx 6 -1.787898 1 C s
139 1.754912 9 H s 7 -1.653274 1 C px
24 -1.519184 1 C dxx 10 1.497300 1 C s
14 -1.420606 1 C s 36 -1.425015 2 C px
64 -1.317034 3 C s 82 -1.307367 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.052172D+00
MO Center= -1.1D+00, -5.7D-02, -9.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.280692 1 C pz 44 -0.992554 2 C px
22 -0.934236 1 C dyz 20 -0.904518 1 C dxz
99 0.844392 5 H s 89 -0.813568 4 H s
14 -0.753989 1 C s 72 0.750463 3 C s
94 0.678284 4 H pz 103 0.639890 5 H py
Vector 139 Occ=0.000000D+00 E= 5.084337D+00
MO Center= -7.7D-02, -3.4D-01, 1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.911564 2 C s 72 -2.092440 3 C s
73 1.667219 3 C px 119 1.651211 7 H s
14 -1.438003 1 C s 44 -1.353293 2 C px
45 -1.226961 2 C py 66 -1.144720 3 C py
130 1.081831 8 H s 56 -1.013476 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.141300D+00
MO Center= -7.0D-01, 3.0D-01, -2.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.217776 2 C dxy 8 1.438258 1 C py
72 -1.222867 3 C s 44 1.168481 2 C px
66 1.080714 3 C py 119 -0.993681 7 H s
43 0.965851 2 C s 109 -0.921745 6 H s
74 -0.882920 3 C py 113 0.821171 6 H py
Vector 141 Occ=0.000000D+00 E= 5.191662D+00
MO Center= 8.9D-01, -8.4D-03, 8.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.417065 2 C py 66 2.157881 3 C py
43 -2.052739 2 C s 83 -1.956826 3 C dxy
65 -1.827345 3 C px 54 1.579032 2 C dxy
35 -1.465906 2 C s 39 1.379442 2 C s
72 1.289572 3 C s 48 1.247502 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651062D+00
MO Center= 6.9D-01, -2.0D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.329100 3 C s 39 4.625112 2 C s
35 4.479993 2 C s 43 -4.296263 2 C s
68 3.403346 3 C s 14 2.815944 1 C s
76 -2.279455 3 C dxx 79 -2.254821 3 C dyy
81 -2.260493 3 C dzz 47 -2.231319 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.813585D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.092981 1 C s 6 6.569077 1 C s
21 -3.151030 1 C dyy 23 -3.159731 1 C dzz
18 -3.119355 1 C dxx 43 -2.553664 2 C s
27 -2.529056 1 C dyy 29 -2.432025 1 C dzz
24 -2.407666 1 C dxx 2 -1.787728 1 C s
Vector 144 Occ=0.000000D+00 E= 8.953159D+00
MO Center= 6.1D-01, -1.5D-01, 7.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.846083 2 C s 68 -5.902685 3 C s
35 4.364683 2 C s 64 -4.279907 3 C s
72 3.279331 3 C s 43 -3.198057 2 C s
10 -2.602516 1 C s 50 -2.302640 2 C dyy
52 -2.291502 2 C dzz 47 -2.257304 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463366D+01
MO Center= 6.7D-01, -2.3D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.114606 2 C s 39 5.081492 2 C s
64 4.924924 3 C s 68 4.533518 3 C s
35 3.561842 2 C s 14 3.365567 1 C s
60 -3.248770 3 C s 31 -2.919773 2 C s
53 -2.048379 2 C dxx 56 -2.022338 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532113D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.634981 1 C s 6 5.799187 1 C s
2 -4.458663 1 C s 27 -2.824667 1 C dyy
23 -2.737329 1 C dzz 21 -2.717012 1 C dyy
18 -2.684313 1 C dxx 24 -2.662146 1 C dxx
29 -2.618659 1 C dzz 1 2.504065 1 C s
Vector 147 Occ=0.000000D+00 E= 3.563274D+01
MO Center= 6.5D-01, -1.4D-01, 7.3D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.290345 2 C s 68 -6.972996 3 C s
43 -4.762725 2 C s 72 4.418288 3 C s
35 4.168196 2 C s 64 -3.797774 3 C s
31 -3.396833 2 C s 60 3.073643 3 C s
53 -2.425595 2 C dxx 58 -2.325660 2 C dzz
center of mass
--------------
x = 0.05167909 y = -0.00167814 z = 0.00478512
moments of inertia (a.u.)
------------------
69.385940700614 59.446861451407 -19.319893991804
59.446861451407 165.177114734511 9.861163212161
-19.319893991804 9.861163212161 218.236619381281
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.146282 -0.073141 -0.073141 -0.000000
1 0 1 0 0.067069 0.033535 0.033535 0.000000
1 0 0 1 -0.007753 -0.003876 -0.003876 -0.000000
2 2 0 0 -14.630545 -58.041949 -58.041949 101.453354
2 1 1 0 0.057770 17.728457 17.728457 -35.399144
2 1 0 1 0.179832 -5.962993 -5.962993 12.105819
2 0 2 0 -14.240166 -28.808242 -28.808242 43.376318
2 0 1 1 -0.162301 3.020133 3.020133 -6.202566
2 0 0 2 -16.366543 -11.755381 -11.755381 7.144220
Task times cpu: 17.6s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17384429 0.38326700 -0.14392554
2 C 6.0000 0.31656071 0.35330600 0.00527646
3 C 6.0000 1.05040671 -0.74283700 0.15687746
4 H 1.0000 -1.67016329 0.08558000 0.78253146
5 H 1.0000 -1.50130329 -0.32003000 -0.91398654
6 H 1.0000 -1.52852229 1.37627800 -0.41891354
7 H 1.0000 0.81603771 1.31748400 -0.00554054
8 H 1.0000 0.60062371 -1.72822100 0.17617846
9 H 1.0000 2.12458871 -0.69350700 0.27036046
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8634666509
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81270
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62066
18 Bend 4 1 6 108.32883
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 68.41783
24 Torsion 3 2 1 5 -50.00217
25 Torsion 3 2 1 6 -170.51677
26 Torsion 4 1 2 7 -111.02414
27 Torsion 5 1 2 7 130.55586
28 Torsion 6 1 2 7 10.04126
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17384429 0.38326700 -0.14392554
C 0.31656071 0.35330600 0.00527646
C 1.05040671 -0.74283700 0.15687746
H -1.67016329 0.08558000 0.78253146
H -1.50130329 -0.32003000 -0.91398654
H -1.52852229 1.37627800 -0.41891354
H 0.81603771 1.31748400 -0.00554054
H 0.60062371 -1.72822100 0.17617846
H 2.12458871 -0.69350700 0.27036046
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 603.2
Time prior to 1st pass: 603.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9484591295 -1.89D+02 4.19D-04 8.11D-03 607.4
d= 0,ls=0.0,diis 2 -117.9499972757 -1.54D-03 5.99D-05 5.59D-05 611.7
d= 0,ls=0.0,diis 3 -117.9500133802 -1.61D-05 1.32D-05 3.65D-06 615.9
d= 0,ls=0.0,diis 4 -117.9500133099 7.03D-08 6.92D-06 4.41D-06 620.2
Total DFT energy = -117.950013309928
One electron energy = -297.148424994102
Coulomb energy = 126.844923544568
Exchange-Corr. energy = -18.509978511324
Nuclear repulsion energy = 70.863466650930
Numeric. integr. density = 24.000006696929
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017834D+01
MO Center= 3.2D-01, 3.5D-01, 5.4D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564829 2 C s 31 0.452881 2 C s
39 0.069260 2 C s 43 -0.047853 2 C s
35 0.029985 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016852D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565124 1 C s 2 0.452965 1 C s
10 0.059487 1 C s 6 0.035016 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016242D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452938 3 C s
68 0.058545 3 C s 64 0.036556 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907741D-01
MO Center= 7.9D-02, 6.1D-02, 3.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343562 2 C s 64 0.256578 3 C s
6 0.254273 1 C s 39 0.137463 2 C s
31 -0.128607 2 C s 60 -0.096667 3 C s
68 0.096923 3 C s 2 -0.093508 1 C s
30 -0.086607 2 C s 10 0.083291 1 C s
Vector 5 Occ=2.000000D+00 E=-6.893695D-01
MO Center= -2.6D-01, 3.8D-03, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340932 1 C s 64 -0.307929 3 C s
10 0.150114 1 C s 2 -0.126081 1 C s
68 -0.115193 3 C s 36 -0.111817 2 C px
60 0.110601 3 C s 109 0.087703 6 H s
1 -0.084122 1 C s 32 -0.080103 2 C px
Vector 6 Occ=2.000000D+00 E=-5.572518D-01
MO Center= 3.8D-01, -7.3D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301565 2 C s 64 -0.233331 3 C s
119 0.138152 7 H s 39 0.134107 2 C s
6 -0.129165 1 C s 129 -0.116295 8 H s
66 0.115200 3 C py 118 0.114424 7 H s
68 -0.108769 3 C s 31 -0.101819 2 C s
Vector 7 Occ=2.000000D+00 E=-4.707994D-01
MO Center= 4.6D-01, 1.0D-02, 2.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204345 3 C px 139 0.172834 9 H s
37 0.161894 2 C py 61 0.150638 3 C px
8 0.125101 1 C py 109 0.124601 6 H s
138 0.124573 9 H s 119 0.120590 7 H s
33 0.119352 2 C py 69 0.095472 3 C px
Vector 8 Occ=2.000000D+00 E=-4.282411D-01
MO Center= -6.5D-04, -3.2D-01, 3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222485 3 C py 129 -0.183053 8 H s
36 0.170114 2 C px 62 0.163400 3 C py
7 -0.157135 1 C px 128 -0.125581 8 H s
32 0.119574 2 C px 8 -0.116557 1 C py
37 -0.115769 2 C py 70 0.112837 3 C py
Vector 9 Occ=2.000000D+00 E=-4.168277D-01
MO Center= -1.2D+00, 1.8D-01, -5.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275366 1 C pz 89 0.203709 4 H s
5 0.196491 1 C pz 99 -0.182223 5 H s
13 0.168240 1 C pz 88 0.143134 4 H s
98 -0.127388 5 H s 38 0.104981 2 C pz
90 0.087879 4 H s 100 -0.079414 5 H s
Vector 10 Occ=2.000000D+00 E=-3.773929D-01
MO Center= -4.8D-01, 3.5D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.218948 1 C py 109 0.212747 6 H s
65 -0.158718 3 C px 4 0.156532 1 C py
108 0.153934 6 H s 12 0.147421 1 C py
37 -0.125194 2 C py 139 -0.122288 9 H s
61 -0.116424 3 C px 110 0.113343 6 H s
Vector 11 Occ=2.000000D+00 E=-3.478705D-01
MO Center= 3.1D-01, 9.2D-04, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.184939 7 H s 7 0.172120 1 C px
36 -0.163952 2 C px 129 -0.143239 8 H s
37 -0.133938 2 C py 118 -0.133507 7 H s
139 0.133258 9 H s 3 0.118696 1 C px
66 0.114029 3 C py 32 -0.112910 2 C px
Vector 12 Occ=2.000000D+00 E=-2.611563D-01
MO Center= 5.2D-01, -2.2D-01, 7.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275201 3 C pz 38 0.252730 2 C pz
71 0.235936 3 C pz 42 0.214875 2 C pz
63 0.183050 3 C pz 34 0.167360 2 C pz
89 -0.096508 4 H s 9 -0.086243 1 C pz
90 -0.082793 4 H s 99 0.077029 5 H s
Vector 13 Occ=0.000000D+00 E=-6.866773D-03
MO Center= 4.0D-01, -3.5D-01, 1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.795714 4 H s 46 -0.663180 2 C pz
75 0.655468 3 C pz 101 -0.638764 5 H s
14 -0.496786 1 C s 42 -0.385308 2 C pz
71 0.345728 3 C pz 90 0.288603 4 H s
38 -0.258953 2 C pz 100 -0.220771 5 H s
Vector 14 Occ=0.000000D+00 E=-4.455268D-03
MO Center= -6.1D-01, 4.1D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.817467 1 C s 43 -3.844389 2 C s
72 2.722357 3 C s 44 1.666041 2 C px
121 -1.429540 7 H s 45 1.134378 2 C py
131 -1.120324 8 H s 111 -1.061953 6 H s
101 -1.018742 5 H s 91 -0.919662 4 H s
Vector 15 Occ=0.000000D+00 E= 1.506623D-02
MO Center= 4.8D-01, 4.9D-01, -1.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.367722 1 C s 121 2.692687 7 H s
72 -2.333767 3 C s 141 1.528299 9 H s
43 -1.451756 2 C s 45 -1.440422 2 C py
101 -1.294032 5 H s 91 -1.139565 4 H s
131 -0.659503 8 H s 111 -0.510854 6 H s
Vector 16 Occ=0.000000D+00 E= 1.716631D-02
MO Center= 4.7D-01, -5.9D-01, 2.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -2.190103 8 H s 72 2.062757 3 C s
111 1.892105 6 H s 141 -1.643842 9 H s
43 -1.243136 2 C s 121 1.124493 7 H s
74 -0.570067 3 C py 16 -0.542855 1 C py
15 0.489422 1 C px 45 -0.435233 2 C py
Vector 17 Occ=0.000000D+00 E= 3.958613D-02
MO Center= -1.5D+00, -2.4D-02, 5.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -3.859073 4 H s 43 3.754495 2 C s
72 -3.169146 3 C s 101 2.350005 5 H s
111 1.585457 6 H s 17 1.378818 1 C pz
73 1.079642 3 C px 14 -0.953099 1 C s
45 -0.925428 2 C py 131 0.778147 8 H s
Vector 18 Occ=0.000000D+00 E= 4.561622D-02
MO Center= 8.7D-01, -3.8D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.067486 9 H s 43 5.774092 2 C s
131 -5.102864 8 H s 121 -4.824739 7 H s
73 -3.572130 3 C px 44 3.462685 2 C px
72 -3.180706 3 C s 74 -3.156838 3 C py
45 1.727548 2 C py 111 1.201899 6 H s
Vector 19 Occ=0.000000D+00 E= 5.109761D-02
MO Center= -7.9D-01, 1.9D-02, -7.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.499418 2 C s 72 -5.532444 3 C s
111 4.517166 6 H s 101 -3.492482 5 H s
131 3.277095 8 H s 14 -2.675105 1 C s
73 2.371821 3 C px 16 -1.922271 1 C py
141 -1.525740 9 H s 91 -1.345914 4 H s
Vector 20 Occ=0.000000D+00 E= 7.970694D-02
MO Center= -8.0D-01, -1.9D-01, -3.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.585632 3 C s 43 -6.332766 2 C s
45 3.677209 2 C py 74 2.536075 3 C py
16 -2.472721 1 C py 44 -2.339205 2 C px
15 -2.293810 1 C px 14 -2.274553 1 C s
91 -1.758631 4 H s 131 1.553689 8 H s
Vector 21 Occ=0.000000D+00 E= 8.756221D-02
MO Center= 5.0D-01, -2.4D-01, 1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.338030 2 C s 72 -3.335471 3 C s
101 2.295127 5 H s 14 -1.894171 1 C s
91 -1.683063 4 H s 45 -1.531955 2 C py
16 1.037798 1 C py 75 0.985768 3 C pz
121 0.908849 7 H s 46 0.817249 2 C pz
Vector 22 Occ=0.000000D+00 E= 9.123227D-02
MO Center= 2.5D-02, 2.9D-02, 1.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.741007 2 C s 14 -17.605566 1 C s
72 -17.456534 3 C s 45 -8.142205 2 C py
121 7.227621 7 H s 73 6.267010 3 C px
44 -5.693175 2 C px 15 -5.519279 1 C px
141 -3.921533 9 H s 131 3.135450 8 H s
Vector 23 Occ=0.000000D+00 E= 1.097936D-01
MO Center= -5.2D-01, 7.5D-01, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.359777 2 C s 72 -5.275986 3 C s
14 -4.434784 1 C s 101 -3.643491 5 H s
17 -3.296381 1 C pz 91 3.278931 4 H s
45 -2.747594 2 C py 131 1.778302 8 H s
141 -1.475216 9 H s 73 1.340314 3 C px
Vector 24 Occ=0.000000D+00 E= 1.141346D-01
MO Center= 9.4D-02, 3.7D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.769151 3 C s 44 -4.328354 2 C px
14 -4.258845 1 C s 45 3.882484 2 C py
16 -2.640508 1 C py 101 -1.957714 5 H s
91 1.561853 4 H s 131 -1.543351 8 H s
68 1.354984 3 C s 17 -1.336673 1 C pz
Vector 25 Occ=0.000000D+00 E= 1.236562D-01
MO Center= -9.1D-01, 3.8D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.147186 1 C s 111 -3.555020 6 H s
101 -2.822787 5 H s 141 -2.722209 9 H s
91 -2.443817 4 H s 44 2.403460 2 C px
72 2.148139 3 C s 39 -1.329075 2 C s
68 -1.331615 3 C s 15 -1.291663 1 C px
Vector 26 Occ=0.000000D+00 E= 1.363508D-01
MO Center= 4.2D-01, 6.7D-01, -5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.910575 1 C s 72 -8.870534 3 C s
121 6.306986 7 H s 45 -5.363980 2 C py
43 -2.859743 2 C s 101 -2.616969 5 H s
74 -2.094990 3 C py 141 1.862133 9 H s
91 -1.797793 4 H s 131 -1.650381 8 H s
Vector 27 Occ=0.000000D+00 E= 1.391416D-01
MO Center= 3.9D-01, 7.0D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.251680 1 C s 72 -5.337697 3 C s
44 4.871564 2 C px 46 4.618227 2 C pz
17 -3.936917 1 C pz 91 3.624953 4 H s
15 3.606227 1 C px 74 -3.445742 3 C py
101 -2.885928 5 H s 131 -2.278724 8 H s
Vector 28 Occ=0.000000D+00 E= 1.400681D-01
MO Center= 3.8D-01, -4.3D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.607361 1 C s 72 -11.316164 3 C s
44 5.265954 2 C px 111 -4.464032 6 H s
141 4.415126 9 H s 43 -4.138032 2 C s
16 3.103281 1 C py 131 2.910018 8 H s
73 -2.753715 3 C px 68 2.217647 3 C s
Vector 29 Occ=0.000000D+00 E= 1.438372D-01
MO Center= 5.0D-01, -6.5D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.151767 1 C s 72 -25.001764 3 C s
44 19.079979 2 C px 74 -11.010254 3 C py
15 8.956140 1 C px 131 -7.181744 8 H s
45 -5.923866 2 C py 101 3.916759 5 H s
16 2.256299 1 C py 17 2.155062 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.590023D-01
MO Center= 1.0D+00, -6.1D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.899948 3 C px 141 -10.196909 9 H s
131 9.193200 8 H s 14 8.186794 1 C s
72 -7.940319 3 C s 45 -7.252323 2 C py
121 6.631339 7 H s 74 4.740908 3 C py
43 -4.102883 2 C s 44 -3.759142 2 C px
Vector 31 Occ=0.000000D+00 E= 1.701503D-01
MO Center= -1.8D-01, 2.9D-01, 2.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.361423 2 C s 72 -30.372867 3 C s
44 6.497945 2 C px 111 6.512817 6 H s
74 -6.131938 3 C py 121 -5.254235 7 H s
91 -4.002018 4 H s 73 3.928855 3 C px
16 -3.696329 1 C py 45 -3.153769 2 C py
Vector 32 Occ=0.000000D+00 E= 1.865231D-01
MO Center= -1.2D+00, -1.2D-01, -3.0D-01, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.146111 3 C s 43 -13.697266 2 C s
45 6.811931 2 C py 101 -4.297078 5 H s
74 4.264871 3 C py 91 3.103553 4 H s
121 -3.052070 7 H s 44 -2.857787 2 C px
100 2.136681 5 H s 17 -2.079322 1 C pz
Vector 33 Occ=0.000000D+00 E= 2.000173D-01
MO Center= -1.5D-01, -1.2D-01, -8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.878186 3 C s 43 -26.742563 2 C s
45 11.342444 2 C py 74 8.120507 3 C py
44 -7.277671 2 C px 73 -4.320331 3 C px
14 -3.295859 1 C s 68 -2.822736 3 C s
121 -2.813264 7 H s 111 -2.724364 6 H s
Vector 34 Occ=0.000000D+00 E= 2.141729D-01
MO Center= 7.1D-01, -2.1D-01, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.033621 2 C s 14 -33.392312 1 C s
72 -29.824440 3 C s 44 -10.680862 2 C px
45 -9.805498 2 C py 15 -9.392690 1 C px
121 5.070875 7 H s 73 4.260269 3 C px
140 3.528429 9 H s 39 -3.443050 2 C s
Vector 35 Occ=0.000000D+00 E= 2.236880D-01
MO Center= -3.2D-01, 4.3D-01, 4.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.347148 2 C s 72 -22.683244 3 C s
73 8.090641 3 C px 45 -5.008152 2 C py
141 -3.808816 9 H s 74 -2.891711 3 C py
110 2.728974 6 H s 120 -2.671531 7 H s
90 -2.361125 4 H s 16 -2.316705 1 C py
Vector 36 Occ=0.000000D+00 E= 2.571510D-01
MO Center= -5.0D-01, 1.4D-01, 4.2D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.143370 1 C s 44 15.950330 2 C px
43 -15.169311 2 C s 15 8.024826 1 C px
72 -6.341137 3 C s 74 -6.344677 3 C py
121 -6.275092 7 H s 73 -6.011611 3 C px
131 -5.907705 8 H s 141 4.942981 9 H s
Vector 37 Occ=0.000000D+00 E= 3.001697D-01
MO Center= -9.3D-01, 3.2D-01, -1.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.875803 1 C s 43 -16.842688 2 C s
10 7.656741 1 C s 73 6.560979 3 C px
121 6.136920 7 H s 45 -5.977238 2 C py
39 -5.816203 2 C s 141 -5.332122 9 H s
90 -5.167017 4 H s 100 -5.075450 5 H s
Vector 38 Occ=0.000000D+00 E= 3.464723D-01
MO Center= 2.7D-01, -1.4D-01, 2.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.493179 1 C s 44 14.934851 2 C px
43 -12.701775 2 C s 73 -11.281262 3 C px
131 -7.886072 8 H s 74 -7.709333 3 C py
45 7.170266 2 C py 141 6.580209 9 H s
121 -6.159775 7 H s 10 6.088729 1 C s
Vector 39 Occ=0.000000D+00 E= 3.577696D-01
MO Center= 4.2D-01, -6.0D-01, 6.2D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.876450 3 C s 43 -10.331751 2 C s
68 -9.198114 3 C s 39 7.931311 2 C s
44 -5.263287 2 C px 45 4.613477 2 C py
74 4.616896 3 C py 41 -4.357376 2 C py
70 -4.080512 3 C py 73 -3.766997 3 C px
Vector 40 Occ=0.000000D+00 E= 4.169504D-01
MO Center= 2.4D-01, 4.1D-01, -9.3D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.799176 3 C s 43 10.231021 2 C s
45 -6.849277 2 C py 68 -6.027120 3 C s
73 5.095218 3 C px 121 3.665795 7 H s
141 -3.520562 9 H s 10 2.864059 1 C s
64 2.640995 3 C s 131 2.401617 8 H s
Vector 41 Occ=0.000000D+00 E= 4.311722D-01
MO Center= -2.0D-01, -8.3D-02, -1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.800312 2 C s 14 -9.400317 1 C s
39 -5.837639 2 C s 72 -4.780254 3 C s
10 -3.006024 1 C s 73 -2.881014 3 C px
141 2.863908 9 H s 35 2.731143 2 C s
15 -2.203726 1 C px 74 -2.147558 3 C py
Vector 42 Occ=0.000000D+00 E= 4.380866D-01
MO Center= -6.2D-02, 2.1D-01, 6.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.737987 3 C s 43 -8.039179 2 C s
10 5.268443 1 C s 45 4.584742 2 C py
39 -3.588955 2 C s 121 -3.204093 7 H s
74 3.083530 3 C py 120 -2.631944 7 H s
14 2.478155 1 C s 110 -2.368316 6 H s
Vector 43 Occ=0.000000D+00 E= 4.481937D-01
MO Center= -9.5D-01, 3.4D-01, -6.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.138783 2 C s 72 -15.171376 3 C s
45 -6.408360 2 C py 14 -3.805824 1 C s
68 -3.352767 3 C s 17 3.248377 1 C pz
74 -3.195690 3 C py 10 -2.955460 1 C s
90 -2.457834 4 H s 73 2.356370 3 C px
Vector 44 Occ=0.000000D+00 E= 4.725506D-01
MO Center= -5.2D-01, 1.5D-01, -1.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.311959 2 C s 72 -7.158255 3 C s
45 -2.115831 2 C py 73 2.074804 3 C px
14 -1.778082 1 C s 101 -1.783490 5 H s
16 -1.630353 1 C py 10 -1.509823 1 C s
111 1.318079 6 H s 74 -1.100976 3 C py
Vector 45 Occ=0.000000D+00 E= 4.973645D-01
MO Center= 5.2D-01, -6.5D-01, 7.3D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.218321 3 C s 43 -12.361083 2 C s
45 5.650282 2 C py 14 4.405895 1 C s
10 4.296704 1 C s 68 -3.433905 3 C s
140 -2.901141 9 H s 16 -2.807372 1 C py
131 -2.412622 8 H s 121 -2.215535 7 H s
Vector 46 Occ=0.000000D+00 E= 5.327182D-01
MO Center= 4.0D-01, -6.1D-02, 8.3D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.969595 2 C s 10 -7.392684 1 C s
14 -7.173528 1 C s 72 -4.596260 3 C s
120 -2.398305 7 H s 6 2.172526 1 C s
121 -2.182056 7 H s 130 2.079642 8 H s
90 1.934621 4 H s 13 -1.605275 1 C pz
Vector 47 Occ=0.000000D+00 E= 5.348197D-01
MO Center= 5.0D-01, -1.8D-02, 5.2D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.093143 2 C s 14 -8.217105 1 C s
10 -7.278949 1 C s 72 -5.896048 3 C s
39 2.964228 2 C s 120 -2.806128 7 H s
130 2.278500 8 H s 6 2.227828 1 C s
121 -1.758677 7 H s 110 1.722865 6 H s
Vector 48 Occ=0.000000D+00 E= 5.467450D-01
MO Center= 7.9D-01, -8.1D-01, 1.2D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.745196 3 C s 72 -11.459967 3 C s
43 5.764418 2 C s 14 4.917283 1 C s
39 -4.552908 2 C s 64 -4.179321 3 C s
10 3.430420 1 C s 44 2.755863 2 C px
140 -2.663067 9 H s 85 -2.334720 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.543022D-01
MO Center= -1.3D+00, 2.4D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.907742 1 C s 6 -4.765576 1 C s
90 -3.330516 4 H s 14 3.041266 1 C s
24 -2.877987 1 C dxx 39 -2.850542 2 C s
27 -2.498518 1 C dyy 68 -2.343691 3 C s
100 -2.351519 5 H s 29 -2.299208 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.586701D-01
MO Center= 6.3D-01, 4.0D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.742769 2 C s 39 -10.400080 2 C s
72 -9.082823 3 C s 14 -4.601305 1 C s
68 3.463098 3 C s 131 2.885105 8 H s
10 -2.845905 1 C s 120 2.818729 7 H s
73 2.722048 3 C px 35 2.612843 2 C s
Vector 51 Occ=0.000000D+00 E= 5.702958D-01
MO Center= -7.8D-01, 5.2D-01, -3.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.137933 1 C s 68 7.591320 3 C s
44 4.988221 2 C px 72 -3.945869 3 C s
39 -3.849879 2 C s 12 3.537965 1 C py
110 -3.530234 6 H s 111 3.085024 6 H s
10 2.735849 1 C s 43 -2.694999 2 C s
Vector 52 Occ=0.000000D+00 E= 5.743428D-01
MO Center= -1.1D+00, -2.6D-02, -3.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.651673 2 C s 14 -5.440264 1 C s
10 -5.184886 1 C s 13 3.569000 1 C pz
100 3.014041 5 H s 72 -2.858050 3 C s
91 2.744166 4 H s 101 -2.675622 5 H s
44 -2.424424 2 C px 17 -1.835610 1 C pz
Vector 53 Occ=0.000000D+00 E= 6.007724D-01
MO Center= 4.9D-01, -2.0D-01, 3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.845901 2 C s 39 -5.055411 2 C s
72 -4.041802 3 C s 14 -3.683598 1 C s
10 3.205164 1 C s 44 -2.197235 2 C px
42 -1.725726 2 C pz 71 1.674564 3 C pz
46 1.535299 2 C pz 40 1.518645 2 C px
Vector 54 Occ=0.000000D+00 E= 6.041857D-01
MO Center= -9.9D-02, 1.4D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.713803 2 C s 39 -14.912378 2 C s
10 11.423152 1 C s 72 -9.553539 3 C s
14 -5.909634 1 C s 44 -5.615694 2 C px
45 -4.231889 2 C py 15 -3.914466 1 C px
35 3.725548 2 C s 40 3.719642 2 C px
Vector 55 Occ=0.000000D+00 E= 6.352127D-01
MO Center= 4.2D-01, -3.5D-01, 2.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.448136 1 C s 39 -5.317786 2 C s
43 3.715864 2 C s 72 -2.861759 3 C s
90 -1.985292 4 H s 6 -1.689323 1 C s
13 1.599942 1 C pz 40 1.533719 2 C px
35 1.485738 2 C s 101 -1.273457 5 H s
Vector 56 Occ=0.000000D+00 E= 6.840694D-01
MO Center= -2.9D-01, 2.5D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.255986 1 C s 43 -12.007543 2 C s
10 -6.920661 1 C s 39 5.265456 2 C s
40 -3.846460 2 C px 73 3.843030 3 C px
11 -3.332473 1 C px 120 3.015877 7 H s
15 2.930995 1 C px 140 -2.890934 9 H s
Vector 57 Occ=0.000000D+00 E= 6.870142D-01
MO Center= 7.4D-01, -2.1D-01, 9.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.312980 1 C s 43 -15.275875 2 C s
44 11.389805 2 C px 73 -8.675557 3 C px
45 6.838936 2 C py 72 5.882610 3 C s
39 5.526011 2 C s 130 -5.549946 8 H s
120 -5.471666 7 H s 121 -5.084204 7 H s
Vector 58 Occ=0.000000D+00 E= 6.994664D-01
MO Center= -2.6D-02, -1.9D-03, 1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.733617 1 C s 43 -9.331948 2 C s
44 4.518395 2 C px 10 -3.390910 1 C s
15 3.198251 1 C px 39 2.473698 2 C s
40 -2.307169 2 C px 100 -2.260698 5 H s
11 -2.130211 1 C px 90 -1.966156 4 H s
Vector 59 Occ=0.000000D+00 E= 7.194031D-01
MO Center= 7.7D-01, -2.4D-01, 6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.026515 3 C s 43 -17.928437 2 C s
68 -14.712612 3 C s 39 13.085206 2 C s
44 -6.237959 2 C px 74 6.161188 3 C py
70 -6.072028 3 C py 41 -5.769489 2 C py
45 5.434031 2 C py 40 5.219936 2 C px
Vector 60 Occ=0.000000D+00 E= 7.755230D-01
MO Center= 2.2D-01, -1.3D-01, -2.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.635312 2 C px 69 -3.151096 3 C px
43 -2.415536 2 C s 70 -2.368533 3 C py
44 -2.133089 2 C px 139 2.110826 9 H s
141 -2.054436 9 H s 73 1.979675 3 C px
131 1.924492 8 H s 14 1.705978 1 C s
Vector 61 Occ=0.000000D+00 E= 8.442356D-01
MO Center= -9.2D-01, 4.8D-01, -2.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.708059 3 C s 14 3.354986 1 C s
41 3.059031 2 C py 10 -2.284675 1 C s
72 -2.272748 3 C s 45 -1.660237 2 C py
43 -1.344914 2 C s 119 -1.269456 7 H s
12 -1.212841 1 C py 121 1.216118 7 H s
Vector 62 Occ=0.000000D+00 E= 8.818028D-01
MO Center= -5.2D-01, 3.0D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.918567 1 C s 72 3.433923 3 C s
68 -3.036000 3 C s 41 -3.010224 2 C py
14 -2.770883 1 C s 39 -1.721549 2 C s
6 -1.633730 1 C s 45 1.596438 2 C py
119 1.381378 7 H s 27 -1.275262 1 C dyy
Vector 63 Occ=0.000000D+00 E= 9.092530D-01
MO Center= 1.0D+00, -1.1D+00, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.740684 3 C px 73 -2.182505 3 C px
70 2.019930 3 C py 141 1.773261 9 H s
139 -1.635781 9 H s 131 -1.523602 8 H s
129 1.476681 8 H s 40 -1.363021 2 C px
44 1.306081 2 C px 12 -1.043168 1 C py
Vector 64 Occ=0.000000D+00 E= 9.260424D-01
MO Center= -3.7D-01, 3.6D-01, 2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.480864 2 C s 68 -2.958939 3 C s
41 -2.727372 2 C py 14 1.851691 1 C s
43 -1.840241 2 C s 69 1.669031 3 C px
42 1.440857 2 C pz 72 0.931511 3 C s
119 0.880296 7 H s 40 -0.841237 2 C px
Vector 65 Occ=0.000000D+00 E= 9.294375D-01
MO Center= -2.5D-01, 3.4D-02, -4.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.382788 2 C s 10 -7.829484 1 C s
14 4.964151 1 C s 41 -4.649550 2 C py
68 -4.144452 3 C s 40 -3.832373 2 C px
69 3.379541 3 C px 11 -3.159257 1 C px
43 -3.056825 2 C s 35 -3.032844 2 C s
Vector 66 Occ=0.000000D+00 E= 9.888095D-01
MO Center= 6.1D-01, -3.0D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.761310 1 C s 43 -1.446920 2 C s
39 1.355824 2 C s 10 -1.286237 1 C s
28 1.242451 1 C dyz 147 -1.141430 9 H pz
71 1.132634 3 C pz 40 -1.062144 2 C px
89 0.814272 4 H s 68 0.767227 3 C s
Vector 67 Occ=0.000000D+00 E= 1.015199D+00
MO Center= 5.1D-01, -3.7D-01, 1.5D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.008450 2 C px 72 1.891619 3 C s
68 -1.729609 3 C s 41 -1.654039 2 C py
10 1.623544 1 C s 12 1.164536 1 C py
109 -1.103492 6 H s 71 1.069616 3 C pz
137 -1.071309 8 H pz 43 -0.848900 2 C s
Vector 68 Occ=0.000000D+00 E= 1.027322D+00
MO Center= 1.8D-01, 1.6D-02, 9.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.368813 3 C s 10 5.468938 1 C s
40 4.644163 2 C px 43 -4.131889 2 C s
68 -2.457693 3 C s 45 2.157794 2 C py
41 -2.048816 2 C py 109 -1.724337 6 H s
12 1.607448 1 C py 11 1.540780 1 C px
Vector 69 Occ=0.000000D+00 E= 1.083492D+00
MO Center= -3.3D-01, 3.4D-02, -6.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.037747 2 C s 68 -7.206797 3 C s
14 -5.823073 1 C s 72 -5.066059 3 C s
70 -2.672109 3 C py 45 -2.554881 2 C py
35 2.255688 2 C s 40 1.897605 2 C px
44 -1.854459 2 C px 69 1.849205 3 C px
Vector 70 Occ=0.000000D+00 E= 1.124182D+00
MO Center= 1.1D-03, 8.1D-03, -4.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.236748 2 C s 13 2.169878 1 C pz
86 1.765665 3 C dyz 42 -1.629727 2 C pz
41 -1.325061 2 C py 10 -1.293180 1 C s
64 -1.124511 3 C s 72 1.113688 3 C s
43 -1.100892 2 C s 87 -1.066848 3 C dzz
Vector 71 Occ=0.000000D+00 E= 1.145239D+00
MO Center= -7.7D-03, 1.2D-01, -1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.310517 3 C s 43 -4.631594 2 C s
45 3.050625 2 C py 10 3.006449 1 C s
64 -3.012021 3 C s 40 2.928468 2 C px
82 -2.236855 3 C dxx 41 -1.932042 2 C py
68 1.921156 3 C s 13 -1.883831 1 C pz
Vector 72 Occ=0.000000D+00 E= 1.164189D+00
MO Center= -5.7D-01, 9.0D-02, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.178240 3 C s 13 2.854320 1 C pz
10 2.455239 1 C s 89 -2.235898 4 H s
39 -2.147879 2 C s 40 1.870704 2 C px
43 -1.726072 2 C s 64 -1.619736 3 C s
17 -1.506621 1 C pz 91 1.386185 4 H s
Vector 73 Occ=0.000000D+00 E= 1.171657D+00
MO Center= -7.2D-01, 5.9D-02, 5.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.664937 1 C s 43 -3.956376 2 C s
12 -3.706728 1 C py 41 3.513883 2 C py
68 2.694417 3 C s 10 2.419060 1 C s
44 2.358705 2 C px 39 -2.158809 2 C s
99 -1.764913 5 H s 69 -1.645834 3 C px
Vector 74 Occ=0.000000D+00 E= 1.215123D+00
MO Center= -6.3D-01, 9.4D-02, -5.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.003208 3 C s 10 7.886239 1 C s
72 5.288465 3 C s 43 -4.611978 2 C s
11 4.396707 1 C px 64 3.852866 3 C s
35 -2.935165 2 C s 56 -2.633646 2 C dyy
85 2.592633 3 C dyy 82 2.569489 3 C dxx
Vector 75 Occ=0.000000D+00 E= 1.242265D+00
MO Center= 5.6D-02, 1.4D-02, -1.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.957163 3 C s 10 4.588696 1 C s
43 3.512069 2 C s 14 -3.203379 1 C s
35 2.775056 2 C s 70 -2.712913 3 C py
41 -2.106563 2 C py 6 -2.038230 1 C s
40 2.037831 2 C px 53 2.008132 2 C dxx
Vector 76 Occ=0.000000D+00 E= 1.286577D+00
MO Center= -2.2D-02, 4.2D-02, 2.1D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.924489 3 C s 26 1.787794 1 C dxz
84 1.695223 3 C dxz 72 -1.352529 3 C s
57 -1.288657 2 C dyz 28 -1.102795 1 C dyz
53 -1.020806 2 C dxx 35 -0.987490 2 C s
83 -0.926784 3 C dxy 11 0.899563 1 C px
Vector 77 Occ=0.000000D+00 E= 1.303046D+00
MO Center= 2.0D-01, -2.2D-01, 5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.423032 1 C s 68 -9.731728 3 C s
72 8.559179 3 C s 43 -7.220187 2 C s
40 6.216356 2 C px 70 -4.777026 3 C py
39 4.529119 2 C s 41 -3.346434 2 C py
11 2.987974 1 C px 29 -2.364384 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.337759D+00
MO Center= -1.1D-01, 3.2D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.272549 1 C s 39 -6.324130 2 C s
43 3.843234 2 C s 40 3.672521 2 C px
72 -3.026394 3 C s 27 -2.623522 1 C dyy
14 -2.488012 1 C s 6 -2.235347 1 C s
11 1.643946 1 C px 35 1.646550 2 C s
Vector 79 Occ=0.000000D+00 E= 1.353951D+00
MO Center= -3.1D-01, 2.0D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.785202 3 C s 10 -4.585370 1 C s
39 2.537506 2 C s 40 -2.498244 2 C px
72 -2.397227 3 C s 64 -2.092685 3 C s
13 -1.623241 1 C pz 82 -1.620652 3 C dxx
87 -1.608824 3 C dzz 54 -1.567634 2 C dxy
Vector 80 Occ=0.000000D+00 E= 1.375008D+00
MO Center= -3.4D-01, 2.0D-01, 4.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.423780 2 C s 72 -11.131644 3 C s
68 9.269700 3 C s 39 -8.076005 2 C s
64 -2.923093 3 C s 45 -2.718006 2 C py
41 2.300870 2 C py 70 2.204594 3 C py
87 -2.119883 3 C dzz 85 -2.001988 3 C dyy
Vector 81 Occ=0.000000D+00 E= 1.390339D+00
MO Center= -5.6D-01, 3.1D-01, -3.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.408599 2 C s 43 -7.367109 2 C s
68 -4.607844 3 C s 24 -3.645122 1 C dxx
6 -3.571362 1 C s 72 3.495135 3 C s
35 -3.070032 2 C s 40 -2.935970 2 C px
56 -2.630535 2 C dyy 58 -2.607143 2 C dzz
Vector 82 Occ=0.000000D+00 E= 1.432338D+00
MO Center= 5.2D-02, 2.5D-01, 7.0D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.522836 2 C s 43 -6.940571 2 C s
72 4.970273 3 C s 12 2.925634 1 C py
109 -2.901124 6 H s 129 2.364924 8 H s
83 -1.799504 3 C dxy 69 1.770306 3 C px
110 -1.750518 6 H s 25 -1.741263 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.445366D+00
MO Center= -7.5D-01, 4.0D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.035686 1 C dyz 89 3.251847 4 H s
99 -2.797884 5 H s 10 2.642972 1 C s
39 -2.577214 2 C s 13 -2.370940 1 C pz
57 -2.308472 2 C dyz 68 1.963115 3 C s
29 -1.753260 1 C dzz 101 1.674409 5 H s
Vector 84 Occ=0.000000D+00 E= 1.456990D+00
MO Center= 4.8D-01, -4.5D-02, 2.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.493323 2 C s 44 -4.239607 2 C px
41 -4.207920 2 C py 43 -4.091451 2 C s
10 -4.021062 1 C s 72 3.526540 3 C s
69 3.383298 3 C px 74 3.224641 3 C py
68 -2.881340 3 C s 140 -2.877734 9 H s
Vector 85 Occ=0.000000D+00 E= 1.486868D+00
MO Center= 3.9D-01, -2.1D-01, 8.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.265315 3 C s 39 -10.169155 2 C s
10 9.376888 1 C s 72 -6.062914 3 C s
85 -4.366607 3 C dyy 6 -4.266266 1 C s
64 -4.227049 3 C s 43 4.136843 2 C s
35 3.989845 2 C s 29 -3.735414 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.510941D+00
MO Center= 3.4D-01, -7.7D-01, 9.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.252519 1 C s 68 7.091889 3 C s
44 5.552801 2 C px 43 -5.452205 2 C s
130 -3.686329 8 H s 39 -3.609055 2 C s
10 3.547437 1 C s 73 -2.735082 3 C px
121 -2.535835 7 H s 129 -2.485736 8 H s
Vector 87 Occ=0.000000D+00 E= 1.519795D+00
MO Center= -2.0D-01, -1.0D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.950952 1 C dxz 89 2.807161 4 H s
55 2.339684 2 C dxz 39 -2.117930 2 C s
68 1.809994 3 C s 97 -1.649393 4 H pz
90 1.635668 4 H s 13 -1.600618 1 C pz
86 -1.505318 3 C dyz 129 -1.373632 8 H s
Vector 88 Occ=0.000000D+00 E= 1.530578D+00
MO Center= 2.5D-01, 5.8D-02, -3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.587899 2 C s 14 11.128899 1 C s
39 8.630190 2 C s 10 7.180474 1 C s
44 5.259025 2 C px 73 -4.216487 3 C px
72 3.982948 3 C s 45 3.321566 2 C py
120 -3.099165 7 H s 70 -2.516463 3 C py
Vector 89 Occ=0.000000D+00 E= 1.551946D+00
MO Center= -6.0D-01, -5.2D-02, -6.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.378250 1 C s 14 6.264876 1 C s
39 -4.801149 2 C s 43 -3.038638 2 C s
100 -3.041937 5 H s 90 -2.882244 4 H s
73 2.588726 3 C px 120 2.487370 7 H s
45 -2.290663 2 C py 24 -2.024193 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.615265D+00
MO Center= -3.5D-01, 1.2D-02, -2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.382812 2 C s 6 5.856615 1 C s
14 5.643008 1 C s 10 -5.608442 1 C s
43 -5.450774 2 C s 68 -5.030790 3 C s
27 4.058209 1 C dyy 109 -3.950459 6 H s
29 3.491875 1 C dzz 139 3.213545 9 H s
Vector 91 Occ=0.000000D+00 E= 1.699477D+00
MO Center= -4.0D-01, 2.9D-01, -2.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.542678 1 C s 68 5.491885 3 C s
54 4.666438 2 C dxy 72 -4.331735 3 C s
6 4.150110 1 C s 10 -3.730337 1 C s
25 3.661838 1 C dxy 27 3.421220 1 C dyy
56 -2.636613 2 C dyy 24 2.514903 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.891522D+00
MO Center= 1.7D-01, -1.4D-01, 4.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.809921 7 H s 56 -7.842338 2 C dyy
82 7.194670 3 C dxx 139 -6.865840 9 H s
54 -6.652845 2 C dxy 39 5.363103 2 C s
35 -4.823162 2 C s 10 -4.666685 1 C s
68 -4.329930 3 C s 64 3.470115 3 C s
Vector 93 Occ=0.000000D+00 E= 1.968023D+00
MO Center= 5.0D-01, -2.6D-02, 5.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.596329 2 C dxx 129 6.514015 8 H s
64 -6.197427 3 C s 85 -5.972798 3 C dyy
43 5.797554 2 C s 6 -5.270007 1 C s
82 -4.801148 3 C dxx 10 4.762287 1 C s
14 -4.760555 1 C s 35 4.391263 2 C s
Vector 94 Occ=0.000000D+00 E= 2.602649D+00
MO Center= -1.1D+00, -3.3D-03, -1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.801052 5 H s 89 -2.370252 4 H s
13 1.577611 1 C pz 39 1.555837 2 C s
68 -1.287552 3 C s 17 -1.144494 1 C pz
98 -1.108267 5 H s 88 0.948659 4 H s
101 -0.952474 5 H s 119 0.895316 7 H s
Vector 95 Occ=0.000000D+00 E= 2.665325D+00
MO Center= -1.1D+00, 7.1D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.038004 2 C s 72 -4.778932 3 C s
109 -3.971106 6 H s 14 -2.891645 1 C s
12 2.101757 1 C py 39 -1.974023 2 C s
111 1.431573 6 H s 45 -1.384937 2 C py
89 1.351695 4 H s 108 1.314328 6 H s
Vector 96 Occ=0.000000D+00 E= 2.723334D+00
MO Center= 2.5D-01, -2.6D-01, 6.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.735641 7 H s 129 -3.677080 8 H s
10 -3.321533 1 C s 14 3.166474 1 C s
39 2.421343 2 C s 72 -2.103418 3 C s
64 1.925767 3 C s 35 -1.896590 2 C s
56 -1.712319 2 C dyy 82 1.502904 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.766254D+00
MO Center= 5.5D-01, -4.2D-02, 4.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.203160 2 C pz 67 1.059864 3 C pz
34 -0.952475 2 C pz 26 -0.870009 1 C dxz
63 -0.853718 3 C pz 14 0.738098 1 C s
43 -0.658931 2 C s 109 0.626328 6 H s
55 -0.477081 2 C dxz 68 0.460195 3 C s
Vector 98 Occ=0.000000D+00 E= 2.833380D+00
MO Center= 1.4D+00, -3.2D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.086322 3 C s 139 4.990488 9 H s
43 -4.576349 2 C s 64 -2.485563 3 C s
45 2.289659 2 C py 119 2.196644 7 H s
85 -2.110799 3 C dyy 129 2.078463 8 H s
41 -1.932613 2 C py 145 -1.788017 9 H px
Vector 99 Occ=0.000000D+00 E= 2.886895D+00
MO Center= 5.6D-01, -3.0D-01, 5.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.311010 5 H s 67 -1.246454 3 C pz
38 1.209172 2 C pz 89 -0.885337 4 H s
63 0.876166 3 C pz 34 -0.831142 2 C pz
13 0.749124 1 C pz 72 0.693682 3 C s
86 -0.655019 3 C dyz 43 -0.583795 2 C s
Vector 100 Occ=0.000000D+00 E= 2.964968D+00
MO Center= 3.2D-01, -2.2D-01, 3.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.442198 1 C s 43 -3.894608 2 C s
39 3.815537 2 C s 129 3.612714 8 H s
69 3.235886 3 C px 41 -2.938741 2 C py
40 -2.638330 2 C px 109 2.064573 6 H s
10 -1.964530 1 C s 72 1.861351 3 C s
Vector 101 Occ=0.000000D+00 E= 3.048512D+00
MO Center= -6.7D-01, 6.9D-02, -2.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -4.381444 4 H s 6 4.316201 1 C s
14 -4.187950 1 C s 99 -4.115310 5 H s
109 -3.672235 6 H s 119 3.233858 7 H s
64 2.913059 3 C s 35 -2.862310 2 C s
68 -2.683984 3 C s 39 2.628450 2 C s
Vector 102 Occ=0.000000D+00 E= 3.092666D+00
MO Center= 2.1D-02, -1.1D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.303633 5 H s 13 1.239732 1 C pz
78 0.951773 3 C dxz 51 0.905080 2 C dyz
129 0.817881 8 H s 64 -0.772906 3 C s
6 -0.736851 1 C s 12 0.710207 1 C py
28 -0.691371 1 C dyz 139 0.678636 9 H s
Vector 103 Occ=0.000000D+00 E= 3.146104D+00
MO Center= -2.3D-01, 1.5D-02, 1.1D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.604514 7 H s 10 -2.311937 1 C s
43 -2.251636 2 C s 72 2.129197 3 C s
39 2.030370 2 C s 35 -2.012508 2 C s
85 1.918051 3 C dyy 89 -1.734294 4 H s
64 1.579015 3 C s 40 -1.553225 2 C px
Vector 104 Occ=0.000000D+00 E= 3.163899D+00
MO Center= 6.3D-01, -3.6D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.742425 7 H s 35 1.612381 2 C s
89 1.569358 4 H s 53 1.484200 2 C dxx
10 1.419089 1 C s 85 -1.335028 3 C dyy
64 -1.198370 3 C s 6 -1.182757 1 C s
139 1.158466 9 H s 39 -1.128432 2 C s
Vector 105 Occ=0.000000D+00 E= 3.172565D+00
MO Center= 6.3D-03, -1.5D-02, 1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.231128 1 C s 53 1.704887 2 C dxx
89 -1.712355 4 H s 35 1.464502 2 C s
70 -1.367252 3 C py 109 1.272917 6 H s
85 -1.176600 3 C dyy 119 -1.175231 7 H s
40 1.133549 2 C px 68 -0.986654 3 C s
Vector 106 Occ=0.000000D+00 E= 3.191247D+00
MO Center= 4.0D-01, -4.0D-02, 3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.122796 3 C s 64 -2.534411 3 C s
119 -2.308397 7 H s 139 1.960740 9 H s
10 1.829254 1 C s 82 -1.816606 3 C dxx
69 -1.459521 3 C px 109 -1.393892 6 H s
54 -1.343433 2 C dxy 87 -1.334259 3 C dzz
Vector 107 Occ=0.000000D+00 E= 3.212745D+00
MO Center= -6.4D-01, 8.7D-02, -7.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.531799 5 H s 26 -1.378760 1 C dxz
28 -1.203125 1 C dyz 68 1.185872 3 C s
20 1.008462 1 C dxz 57 0.813769 2 C dyz
80 0.669302 3 C dyz 22 0.620434 1 C dyz
51 -0.570777 2 C dyz 89 -0.546276 4 H s
Vector 108 Occ=0.000000D+00 E= 3.319978D+00
MO Center= 3.7D-02, 2.2D-01, -3.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.077564 2 C s 40 -1.766799 2 C px
10 -1.574127 1 C s 119 1.434071 7 H s
69 1.178674 3 C px 72 -1.163869 3 C s
83 1.017961 3 C dxy 11 -0.922276 1 C px
27 0.882539 1 C dyy 68 -0.879066 3 C s
Vector 109 Occ=0.000000D+00 E= 3.380773D+00
MO Center= 4.8D-01, 1.2D-01, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.506451 1 C s 39 -3.175361 2 C s
40 3.162147 2 C px 85 -2.179022 3 C dyy
72 1.771404 3 C s 83 -1.773366 3 C dxy
69 -1.744198 3 C px 73 -1.730162 3 C px
129 1.706298 8 H s 120 -1.660612 7 H s
Vector 110 Occ=0.000000D+00 E= 3.401229D+00
MO Center= -1.3D-01, 2.2D-02, 6.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.444252 1 C s 43 -1.743755 2 C s
72 1.705127 3 C s 40 1.378751 2 C px
14 0.988688 1 C s 26 0.985931 1 C dxz
49 0.886449 2 C dxz 84 0.805235 3 C dxz
11 0.785994 1 C px 78 -0.741684 3 C dxz
Vector 111 Occ=0.000000D+00 E= 3.423473D+00
MO Center= 2.2D-01, -2.0D-01, 4.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.683539 1 C s 72 5.447638 3 C s
68 -5.167931 3 C s 43 -4.083900 2 C s
40 3.446678 2 C px 11 2.798212 1 C px
6 -2.108820 1 C s 70 -1.771160 3 C py
29 -1.636719 1 C dzz 44 -1.632336 2 C px
Vector 112 Occ=0.000000D+00 E= 3.520272D+00
MO Center= -7.1D-01, 3.0D-01, -1.2D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.654572 3 C s 39 -3.171670 2 C s
41 2.770322 2 C py 139 -2.633933 9 H s
25 -2.158946 1 C dxy 99 2.115170 5 H s
64 1.647249 3 C s 129 -1.635004 8 H s
72 -1.623196 3 C s 82 1.486561 3 C dxx
Vector 113 Occ=0.000000D+00 E= 3.545280D+00
MO Center= -2.5D-01, 7.5D-02, -4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.033257 1 C pz 99 1.719328 5 H s
9 1.624305 1 C pz 72 -1.543760 3 C s
28 -1.531863 1 C dyz 109 1.532122 6 H s
89 -1.477499 4 H s 55 1.369532 2 C dxz
129 -1.293578 8 H s 27 -1.244136 1 C dyy
Vector 114 Occ=0.000000D+00 E= 3.568696D+00
MO Center= -6.2D-01, 2.7D-01, -6.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -2.634196 4 H s 9 2.547784 1 C pz
99 2.169478 5 H s 26 -1.900360 1 C dxz
68 -1.703159 3 C s 39 1.638932 2 C s
13 1.261961 1 C pz 97 1.147981 4 H pz
28 -1.112339 1 C dyz 5 -1.003628 1 C pz
Vector 115 Occ=0.000000D+00 E= 3.594185D+00
MO Center= 3.2D-01, -2.5D-01, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.999381 2 C s 43 -2.266131 2 C s
66 -2.196285 3 C py 119 -2.069064 7 H s
129 -2.063988 8 H s 89 1.874034 4 H s
35 1.728436 2 C s 14 1.576795 1 C s
53 1.581186 2 C dxx 83 1.573501 3 C dxy
Vector 116 Occ=0.000000D+00 E= 3.609807D+00
MO Center= -3.9D-01, 1.3D-01, -1.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.536126 6 H s 12 -2.229062 1 C py
8 -2.108916 1 C py 14 2.086764 1 C s
28 2.040335 1 C dyz 54 -1.867918 2 C dxy
129 -1.618309 8 H s 56 -1.606862 2 C dyy
44 1.586058 2 C px 99 -1.567036 5 H s
Vector 117 Occ=0.000000D+00 E= 3.667395D+00
MO Center= -2.4D-01, 5.4D-02, -1.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.688815 8 H s 64 4.489811 3 C s
14 -3.930097 1 C s 53 -3.924194 2 C dxx
85 3.915663 3 C dyy 43 3.439304 2 C s
119 3.329049 7 H s 139 -3.052010 9 H s
39 -2.873012 2 C s 83 2.801424 3 C dxy
Vector 118 Occ=0.000000D+00 E= 3.669367D+00
MO Center= 2.8D-01, -5.5D-02, 3.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.689084 5 H s 28 -1.411907 1 C dyz
57 1.174127 2 C dyz 89 -1.077825 4 H s
64 -1.054165 3 C s 139 1.032548 9 H s
51 -1.026899 2 C dyz 9 1.000587 1 C pz
86 0.995085 3 C dyz 82 -0.909113 3 C dxx
Vector 119 Occ=0.000000D+00 E= 3.723918D+00
MO Center= -8.0D-02, 1.6D-01, -3.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.512016 7 H s 54 -2.854633 2 C dxy
72 2.823191 3 C s 109 -2.726877 6 H s
37 -2.630623 2 C py 43 -2.253939 2 C s
25 -2.067726 1 C dxy 139 1.722709 9 H s
64 -1.613066 3 C s 8 1.503573 1 C py
Vector 120 Occ=0.000000D+00 E= 3.780055D+00
MO Center= 6.3D-02, -1.1D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.823647 2 C dxy 139 2.594654 9 H s
83 -2.576274 3 C dxy 68 2.429025 3 C s
70 2.244232 3 C py 39 -2.196774 2 C s
41 1.971994 2 C py 65 -1.918379 3 C px
37 1.838889 2 C py 66 1.816728 3 C py
Vector 121 Occ=0.000000D+00 E= 3.806501D+00
MO Center= -1.2D+00, 2.7D-01, -2.3D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.880460 2 C s 14 -1.393455 1 C s
56 1.372952 2 C dyy 129 -1.234456 8 H s
83 1.170141 3 C dxy 72 -1.144872 3 C s
119 -1.030276 7 H s 35 0.906959 2 C s
66 -0.773677 3 C py 10 -0.696351 1 C s
Vector 122 Occ=0.000000D+00 E= 3.834757D+00
MO Center= 3.2D-01, -3.2D-02, 1.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.556475 9 H s 82 -3.380549 3 C dxx
56 3.077217 2 C dyy 119 -2.845040 7 H s
6 2.098738 1 C s 65 -1.730982 3 C px
14 -1.621337 1 C s 29 1.600481 1 C dzz
89 -1.589966 4 H s 64 -1.487076 3 C s
Vector 123 Occ=0.000000D+00 E= 3.936979D+00
MO Center= 9.3D-01, -3.3D-01, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.619050 9 H pz 134 0.570044 8 H pz
124 0.565347 7 H pz 53 -0.550311 2 C dxx
68 0.543445 3 C s 6 0.536228 1 C s
72 0.491884 3 C s 137 -0.493955 8 H pz
55 0.478100 2 C dxz 127 -0.474815 7 H pz
Vector 124 Occ=0.000000D+00 E= 3.940248D+00
MO Center= 5.7D-01, -4.4D-01, 5.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.105088 1 C s 43 -1.089864 2 C s
10 0.964911 1 C s 68 -0.936622 3 C s
65 -0.859275 3 C px 139 0.856631 9 H s
39 0.697317 2 C s 143 0.669470 9 H py
53 0.626494 2 C dxx 54 0.621621 2 C dxy
Vector 125 Occ=0.000000D+00 E= 3.949481D+00
MO Center= -1.1D+00, -7.2D-03, -6.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.937551 1 C dxz 68 -0.812682 3 C s
9 -0.739921 1 C pz 102 -0.720538 5 H px
92 0.672197 4 H px 99 -0.650861 5 H s
20 -0.542022 1 C dxz 97 -0.540758 4 H pz
10 0.490680 1 C s 89 0.468734 4 H s
Vector 126 Occ=0.000000D+00 E= 3.993375D+00
MO Center= 1.2D+00, -1.0D+00, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.900954 3 C dxz 78 0.885703 3 C dxz
134 0.760443 8 H pz 144 -0.738653 9 H pz
137 -0.676061 8 H pz 147 0.652604 9 H pz
86 -0.637689 3 C dyz 80 0.627058 3 C dyz
72 -0.285754 3 C s 55 0.268228 2 C dxz
Vector 127 Occ=0.000000D+00 E= 4.017155D+00
MO Center= 7.9D-01, 2.6D-01, 5.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.845760 7 H pz 57 0.813844 2 C dyz
127 -0.781964 7 H pz 51 -0.720131 2 C dyz
72 0.554805 3 C s 144 -0.524019 9 H pz
147 0.480518 9 H pz 134 -0.470347 8 H pz
84 -0.467006 3 C dxz 43 -0.447842 2 C s
Vector 128 Occ=0.000000D+00 E= 4.046158D+00
MO Center= -6.3D-01, 2.7D-01, -8.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.910397 1 C s 39 -3.231743 2 C s
68 2.130278 3 C s 72 -1.642862 3 C s
119 1.398318 7 H s 36 -1.390237 2 C px
139 -1.374875 9 H s 43 -1.300459 2 C s
7 -1.289669 1 C px 11 -1.274716 1 C px
Vector 129 Occ=0.000000D+00 E= 4.079873D+00
MO Center= -7.1D-01, 1.5D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.280096 3 C s 43 3.152659 2 C s
39 -1.614753 2 C s 45 -1.436757 2 C py
83 1.118843 3 C dxy 6 1.077140 1 C s
54 1.036236 2 C dxy 82 -0.986069 3 C dxx
56 0.935263 2 C dyy 53 -0.907659 2 C dxx
Vector 130 Occ=0.000000D+00 E= 4.112031D+00
MO Center= -1.3D+00, 7.2D-01, -3.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.051048 1 C pz 114 0.885829 6 H pz
28 0.862886 1 C dyz 117 -0.844698 6 H pz
22 -0.527858 1 C dyz 20 0.510492 1 C dxz
9 -0.494626 1 C pz 103 -0.436994 5 H py
107 -0.421285 5 H pz 40 0.411294 2 C px
Vector 131 Occ=0.000000D+00 E= 4.120495D+00
MO Center= -5.2D-03, 3.3D-01, -4.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.359914 1 C s 40 2.272867 2 C px
72 1.993744 3 C s 39 -1.668703 2 C s
119 -1.586009 7 H s 27 -1.526553 1 C dyy
43 -1.375510 2 C s 56 1.378933 2 C dyy
35 1.354139 2 C s 109 1.307623 6 H s
Vector 132 Occ=0.000000D+00 E= 4.161372D+00
MO Center= -5.8D-01, 1.6D-01, 5.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.782646 3 C dyy 129 1.777836 8 H s
53 1.643565 2 C dxx 12 1.296210 1 C py
54 -1.282554 2 C dxy 119 1.185922 7 H s
56 -1.147491 2 C dyy 83 -1.135304 3 C dxy
64 -1.041742 3 C s 40 -0.950119 2 C px
Vector 133 Occ=0.000000D+00 E= 4.231104D+00
MO Center= 1.5D-01, 4.9D-01, -2.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.448419 3 C s 10 -3.053258 1 C s
41 2.895582 2 C py 39 -2.328833 2 C s
40 -2.274733 2 C px 72 -2.101411 3 C s
70 1.762329 3 C py 43 1.484654 2 C s
11 -1.396185 1 C px 85 -1.314228 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.282026D+00
MO Center= -4.8D-01, -3.7D-01, 5.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.468200 2 C s 68 -4.153735 3 C s
10 -2.808190 1 C s 72 2.211228 3 C s
43 -2.086489 2 C s 35 -2.048495 2 C s
119 1.982171 7 H s 56 -1.780691 2 C dyy
64 1.708961 3 C s 82 1.696957 3 C dxx
Vector 135 Occ=0.000000D+00 E= 4.439725D+00
MO Center= -4.2D-02, -3.5D-02, 1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.048508 9 H s 39 3.003585 2 C s
68 -2.410930 3 C s 43 -2.374756 2 C s
82 -2.329223 3 C dxx 14 2.309724 1 C s
119 -1.997960 7 H s 129 1.674650 8 H s
54 1.633667 2 C dxy 145 -1.334892 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641604D+00
MO Center= 7.0D-01, -3.6D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.405799 1 C s 43 -3.703886 2 C s
68 2.509877 3 C s 129 -2.377697 8 H s
44 1.919476 2 C px 85 1.859739 3 C dyy
53 -1.847428 2 C dxx 35 -1.681591 2 C s
139 -1.661064 9 H s 6 1.465727 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903128D+00
MO Center= 7.0D-02, 3.1D-01, -2.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.016547 2 C dxx 6 -1.748873 1 C s
139 1.754389 9 H s 7 -1.648597 1 C px
14 -1.523004 1 C s 24 -1.497992 1 C dxx
10 1.429011 1 C s 36 -1.415139 2 C px
64 -1.314657 3 C s 82 -1.308214 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.049685D+00
MO Center= -1.3D+00, 9.9D-03, -1.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.343127 1 C pz 22 -1.062365 1 C dyz
20 -0.961957 1 C dxz 99 0.852001 5 H s
89 -0.837133 4 H s 94 0.708139 4 H pz
44 -0.678687 2 C px 104 0.645286 5 H pz
103 0.597681 5 H py 100 -0.564522 5 H s
Vector 139 Occ=0.000000D+00 E= 5.085082D+00
MO Center= 1.8D-01, -5.2D-01, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.748035 2 C s 72 -1.862557 3 C s
73 1.772339 3 C px 119 1.719546 7 H s
44 -1.582968 2 C px 14 -1.539557 1 C s
66 -1.256074 3 C py 45 -1.229458 2 C py
130 1.171252 8 H s 56 -1.030560 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.141303D+00
MO Center= -7.9D-01, 4.2D-01, -2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.066817 2 C dxy 72 -1.621597 3 C s
8 1.475446 1 C py 43 1.477190 2 C s
44 1.099953 2 C px 109 -1.045033 6 H s
66 0.974455 3 C py 74 -0.881988 3 C py
113 0.873951 6 H py 19 -0.776900 1 C dxy
Vector 141 Occ=0.000000D+00 E= 5.191949D+00
MO Center= 8.8D-01, -7.5D-03, 8.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.422449 2 C py 66 2.173192 3 C py
43 -2.061020 2 C s 83 -1.961626 3 C dxy
65 -1.825563 3 C px 54 1.619693 2 C dxy
35 -1.452993 2 C s 39 1.363511 2 C s
72 1.273165 3 C s 48 1.240390 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651174D+00
MO Center= 6.9D-01, -2.0D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.324469 3 C s 39 4.626368 2 C s
35 4.479233 2 C s 43 -4.295433 2 C s
68 3.389232 3 C s 14 2.844779 1 C s
76 -2.278323 3 C dxx 79 -2.254377 3 C dyy
81 -2.260030 3 C dzz 47 -2.231978 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.814601D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.128182 1 C s 6 6.553646 1 C s
21 -3.148821 1 C dyy 23 -3.157115 1 C dzz
18 -3.117503 1 C dxx 43 -2.656580 2 C s
27 -2.534900 1 C dyy 29 -2.434810 1 C dzz
24 -2.411965 1 C dxx 14 1.828528 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954080D+00
MO Center= 6.1D-01, -1.5D-01, 7.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.863882 2 C s 68 -5.897618 3 C s
35 4.357305 2 C s 64 -4.277560 3 C s
72 3.259700 3 C s 43 -3.146654 2 C s
10 -2.677416 1 C s 50 -2.300587 2 C dyy
52 -2.289392 2 C dzz 47 -2.255001 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463570D+01
MO Center= 6.7D-01, -2.3D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.111130 2 C s 43 -5.131654 2 C s
64 4.912045 3 C s 68 4.500744 3 C s
35 3.572983 2 C s 14 3.413434 1 C s
60 -3.241825 3 C s 31 -2.931708 2 C s
53 -2.056383 2 C dxx 56 -2.031669 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532641D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.673073 1 C s 6 5.804104 1 C s
2 -4.463466 1 C s 27 -2.832648 1 C dyy
23 -2.740493 1 C dzz 21 -2.720081 1 C dyy
18 -2.688633 1 C dxx 24 -2.670613 1 C dxx
29 -2.619938 1 C dzz 1 2.506488 1 C s
Vector 147 Occ=0.000000D+00 E= 3.563855D+01
MO Center= 6.5D-01, -1.4D-01, 7.4D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.340083 2 C s 68 -6.991831 3 C s
43 -4.695978 2 C s 72 4.396071 3 C s
35 4.162325 2 C s 64 -3.802783 3 C s
31 -3.398212 2 C s 60 3.075279 3 C s
53 -2.418900 2 C dxx 58 -2.332103 2 C dzz
center of mass
--------------
x = 0.05166996 y = -0.00167593 z = 0.00487699
moments of inertia (a.u.)
------------------
69.388888832709 59.445722452546 -19.333368910115
59.445722452546 165.170663424691 9.855549221667
-19.333368910115 9.855549221667 218.240847325459
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.147116 -0.073558 -0.073558 -0.000000
1 0 1 0 0.065117 0.032558 0.032558 0.000000
1 0 0 1 -0.010467 -0.005233 -0.005233 0.000000
2 2 0 0 -14.636308 -58.043574 -58.043574 101.450841
2 1 1 0 0.059848 17.728934 17.728934 -35.398021
2 1 0 1 0.181489 -5.968717 -5.968717 12.118923
2 0 2 0 -14.235425 -28.809252 -28.809252 43.383080
2 0 1 1 -0.156376 3.020306 3.020306 -6.196988
2 0 0 2 -16.367727 -11.754030 -11.754030 7.140334
Task times cpu: 17.5s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17385592 0.38325979 -0.14381121
2 C 6.0000 0.31654908 0.35329879 0.00539079
3 C 6.0000 1.05039508 -0.74284421 0.15699179
4 H 1.0000 -1.66881392 0.00209879 0.75229379
5 H 1.0000 -1.49409192 -0.25340621 -0.97263921
6 H 1.0000 -1.53683892 1.39328679 -0.33242421
7 H 1.0000 0.81602608 1.31747679 -0.00542621
8 H 1.0000 0.60061208 -1.72822821 0.17629279
9 H 1.0000 2.12457708 -0.69351421 0.27047479
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8628496451
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81267
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62063
18 Bend 4 1 6 108.32889
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 63.41779
24 Torsion 3 2 1 5 -55.00215
25 Torsion 3 2 1 6 -175.51675
26 Torsion 4 1 2 7 -116.02418
27 Torsion 5 1 2 7 125.55588
28 Torsion 6 1 2 7 5.04129
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17385592 0.38325979 -0.14381121
C 0.31654908 0.35329879 0.00539079
C 1.05039508 -0.74284421 0.15699179
H -1.66881392 0.00209879 0.75229379
H -1.49409192 -0.25340621 -0.97263921
H -1.53683892 1.39328679 -0.33242421
H 0.81602608 1.31747679 -0.00542621
H 0.60061208 -1.72822821 0.17629279
H 2.12457708 -0.69351421 0.27047479
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 621.0
Time prior to 1st pass: 621.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9483032277 -1.89D+02 4.29D-04 8.12D-03 625.2
d= 0,ls=0.0,diis 2 -117.9498439467 -1.54D-03 6.01D-05 5.58D-05 629.3
d= 0,ls=0.0,diis 3 -117.9498601660 -1.62D-05 1.29D-05 3.03D-06 633.4
d= 0,ls=0.0,diis 4 -117.9498600376 1.28D-07 6.77D-06 4.26D-06 637.6
Total DFT energy = -117.949860037586
One electron energy = -297.147765526129
Coulomb energy = 126.845121161197
Exchange-Corr. energy = -18.510065317718
Nuclear repulsion energy = 70.862849645065
Numeric. integr. density = 24.000004015374
Total iterative time = 16.6s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017828D+01
MO Center= 3.2D-01, 3.5D-01, 5.5D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564829 2 C s 31 0.452880 2 C s
39 0.069376 2 C s 43 -0.047740 2 C s
35 0.029966 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016848D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565125 1 C s 2 0.452963 1 C s
10 0.059801 1 C s 6 0.034955 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016237D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452936 3 C s
68 0.058550 3 C s 64 0.036541 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907516D-01
MO Center= 7.9D-02, 6.1D-02, 3.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343508 2 C s 64 0.256561 3 C s
6 0.254373 1 C s 39 0.137485 2 C s
31 -0.128603 2 C s 60 -0.096656 3 C s
68 0.096727 3 C s 2 -0.093523 1 C s
30 -0.086605 2 C s 10 0.083556 1 C s
Vector 5 Occ=2.000000D+00 E=-6.893538D-01
MO Center= -2.6D-01, 3.4D-03, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340854 1 C s 64 -0.307992 3 C s
10 0.150095 1 C s 2 -0.126067 1 C s
68 -0.114999 3 C s 36 -0.111798 2 C px
60 0.110615 3 C s 109 0.087840 6 H s
1 -0.084113 1 C s 32 -0.080092 2 C px
Vector 6 Occ=2.000000D+00 E=-5.572078D-01
MO Center= 3.8D-01, -7.2D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301587 2 C s 64 -0.233373 3 C s
119 0.137978 7 H s 39 0.134170 2 C s
6 -0.129166 1 C s 129 -0.116293 8 H s
66 0.115215 3 C py 118 0.114418 7 H s
68 -0.108592 3 C s 31 -0.101821 2 C s
Vector 7 Occ=2.000000D+00 E=-4.707674D-01
MO Center= 4.6D-01, 1.5D-02, 3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204290 3 C px 139 0.172826 9 H s
37 0.162067 2 C py 61 0.150577 3 C px
109 0.125857 6 H s 8 0.125226 1 C py
138 0.124511 9 H s 119 0.120400 7 H s
33 0.119441 2 C py 69 0.095171 3 C px
Vector 8 Occ=2.000000D+00 E=-4.282942D-01
MO Center= 3.2D-03, -3.3D-01, 3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222675 3 C py 129 -0.183482 8 H s
36 0.170696 2 C px 62 0.163543 3 C py
7 -0.156519 1 C px 128 -0.125869 8 H s
32 0.119966 2 C px 8 -0.117676 1 C py
37 -0.115781 2 C py 70 0.112886 3 C py
Vector 9 Occ=2.000000D+00 E=-4.167565D-01
MO Center= -1.2D+00, 1.6D-01, -9.6D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275486 1 C pz 89 0.199001 4 H s
5 0.196583 1 C pz 99 -0.190979 5 H s
13 0.168383 1 C pz 88 0.139627 4 H s
98 -0.133728 5 H s 38 0.106273 2 C pz
90 0.086328 4 H s 100 -0.083068 5 H s
Vector 10 Occ=2.000000D+00 E=-3.774885D-01
MO Center= -4.8D-01, 3.7D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.218327 1 C py 109 0.215000 6 H s
65 -0.158748 3 C px 4 0.156022 1 C py
108 0.155580 6 H s 12 0.147201 1 C py
37 -0.125366 2 C py 139 -0.122280 9 H s
61 -0.116483 3 C px 110 0.114442 6 H s
Vector 11 Occ=2.000000D+00 E=-3.477726D-01
MO Center= 3.0D-01, 3.7D-03, 2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.185346 7 H s 7 0.171795 1 C px
36 -0.163715 2 C px 129 -0.143212 8 H s
37 -0.134068 2 C py 118 -0.133577 7 H s
139 0.133199 9 H s 3 0.118443 1 C px
66 0.114271 3 C py 32 -0.112769 2 C px
Vector 12 Occ=2.000000D+00 E=-2.610283D-01
MO Center= 5.2D-01, -2.2D-01, 7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275188 3 C pz 38 0.252707 2 C pz
71 0.235824 3 C pz 42 0.215066 2 C pz
63 0.183029 3 C pz 34 0.167357 2 C pz
89 -0.092122 4 H s 9 -0.086822 1 C pz
99 0.083102 5 H s 90 -0.076941 4 H s
Vector 13 Occ=0.000000D+00 E=-7.174488D-03
MO Center= 4.0D-01, -3.6D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.770926 4 H s 101 -0.665188 5 H s
75 0.655315 3 C pz 46 -0.648783 2 C pz
42 -0.383664 2 C pz 71 0.345685 3 C pz
14 -0.329265 1 C s 90 0.279439 4 H s
38 -0.258736 2 C pz 100 -0.236179 5 H s
Vector 14 Occ=0.000000D+00 E=-4.461031D-03
MO Center= -6.1D-01, 4.2D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.831934 1 C s 43 -3.855900 2 C s
72 2.721007 3 C s 44 1.660927 2 C px
121 -1.413605 7 H s 45 1.118623 2 C py
131 -1.122845 8 H s 111 -1.065254 6 H s
101 -1.007555 5 H s 91 -0.936804 4 H s
Vector 15 Occ=0.000000D+00 E= 1.503572D-02
MO Center= 4.7D-01, 5.0D-01, 7.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.403528 1 C s 121 2.718872 7 H s
72 -2.339256 3 C s 141 1.508008 9 H s
43 -1.469099 2 C s 45 -1.465109 2 C py
101 -1.263314 5 H s 91 -1.181837 4 H s
131 -0.663072 8 H s 111 -0.506641 6 H s
Vector 16 Occ=0.000000D+00 E= 1.713214D-02
MO Center= 4.7D-01, -5.7D-01, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.166281 8 H s 72 -1.959498 3 C s
111 -1.929089 6 H s 141 1.671833 9 H s
43 1.113976 2 C s 121 -1.114890 7 H s
16 0.580251 1 C py 74 0.577657 3 C py
15 -0.494439 1 C px 45 0.457687 2 C py
Vector 17 Occ=0.000000D+00 E= 4.024923D-02
MO Center= -1.5D+00, -2.0D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.609062 4 H s 101 -2.774763 5 H s
43 -1.913776 2 C s 72 1.606483 3 C s
17 -1.292754 1 C pz 111 -0.852305 6 H s
46 0.748504 2 C pz 73 -0.572611 3 C px
14 0.487075 1 C s 45 0.488325 2 C py
Vector 18 Occ=0.000000D+00 E= 4.561969D-02
MO Center= 8.8D-01, -4.2D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.102589 9 H s 43 5.723424 2 C s
131 -5.159787 8 H s 121 -4.806803 7 H s
73 -3.614563 3 C px 44 3.486417 2 C px
74 -3.166109 3 C py 72 -3.144586 3 C s
45 1.724906 2 C py 111 1.108919 6 H s
Vector 19 Occ=0.000000D+00 E= 5.039802D-02
MO Center= -8.0D-01, 2.0D-01, -4.6D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.422284 2 C s 72 -6.262959 3 C s
111 4.779046 6 H s 131 3.251042 8 H s
101 -3.063342 5 H s 14 -2.927903 1 C s
73 2.502729 3 C px 16 -2.033135 1 C py
91 -1.934152 4 H s 141 -1.494152 9 H s
Vector 20 Occ=0.000000D+00 E= 7.957929D-02
MO Center= -8.2D-01, -2.0D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.159710 3 C s 43 -7.043525 2 C s
45 3.963730 2 C py 16 -2.667788 1 C py
74 2.619359 3 C py 44 -2.267998 2 C px
15 -2.159746 1 C px 14 -1.958356 1 C s
91 -1.540365 4 H s 131 1.489689 8 H s
Vector 21 Occ=0.000000D+00 E= 8.757401D-02
MO Center= 5.4D-01, -2.5D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.116071 5 H s 43 1.993903 2 C s
91 -1.844660 4 H s 72 -1.513448 3 C s
75 0.948701 3 C pz 14 -0.934437 1 C s
46 0.736212 2 C pz 45 -0.666425 2 C py
16 0.494207 1 C py 121 0.422411 7 H s
Vector 22 Occ=0.000000D+00 E= 9.150914D-02
MO Center= 1.1D-02, 7.2D-02, 6.0D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.182658 2 C s 14 -18.101321 1 C s
72 -17.516545 3 C s 45 -8.157756 2 C py
121 7.321463 7 H s 73 6.355873 3 C px
44 -5.874498 2 C px 15 -5.662653 1 C px
141 -4.020869 9 H s 131 3.247148 8 H s
Vector 23 Occ=0.000000D+00 E= 1.111376D-01
MO Center= -6.2D-01, 6.5D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.295503 2 C s 72 -4.074863 3 C s
101 -3.784351 5 H s 91 3.680880 4 H s
17 -3.546493 1 C pz 45 -2.158018 2 C py
14 -2.046547 1 C s 131 1.201428 8 H s
141 -0.818613 9 H s 90 0.779733 4 H s
Vector 24 Occ=0.000000D+00 E= 1.135010D-01
MO Center= 1.7D-01, 4.4D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.558793 3 C s 45 4.308515 2 C py
44 -3.814922 2 C px 14 -2.373021 1 C s
16 -2.282624 1 C py 131 -1.859253 8 H s
101 -1.678560 5 H s 91 1.436872 4 H s
43 -1.419078 2 C s 68 1.369689 3 C s
Vector 25 Occ=0.000000D+00 E= 1.237356D-01
MO Center= -9.2D-01, 3.8D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.027061 1 C s 111 -3.608186 6 H s
101 -2.737763 5 H s 141 -2.749950 9 H s
91 -2.515051 4 H s 44 2.363076 2 C px
72 2.015252 3 C s 15 -1.356825 1 C px
68 -1.359674 3 C s 39 -1.325422 2 C s
Vector 26 Occ=0.000000D+00 E= 1.361844D-01
MO Center= 4.3D-01, 6.9D-01, -3.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.323931 1 C s 72 -9.327517 3 C s
121 6.340892 7 H s 45 -5.530141 2 C py
43 -2.930965 2 C s 101 -2.419110 5 H s
74 -2.077743 3 C py 91 -1.987699 4 H s
141 1.887178 9 H s 44 1.707247 2 C px
Vector 27 Occ=0.000000D+00 E= 1.392668D-01
MO Center= 3.9D-01, 1.8D-01, 8.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.693700 1 C pz 46 -4.667415 2 C pz
91 -3.767553 4 H s 14 -3.649398 1 C s
101 3.450683 5 H s 75 2.440321 3 C pz
72 2.372521 3 C s 15 -2.012638 1 C px
44 -1.976581 2 C px 74 1.797885 3 C py
Vector 28 Occ=0.000000D+00 E= 1.398422D-01
MO Center= 4.1D-01, -5.1D-01, -1.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.014189 1 C s 72 -10.003283 3 C s
111 -4.640003 6 H s 141 4.451812 9 H s
44 4.292345 2 C px 43 -4.168280 2 C s
16 3.491387 1 C py 131 3.320014 8 H s
73 -2.861075 3 C px 68 2.188684 3 C s
Vector 29 Occ=0.000000D+00 E= 1.434519D-01
MO Center= 4.8D-01, -6.4D-01, 9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.117795 1 C s 72 -26.489489 3 C s
44 19.969483 2 C px 74 -11.452154 3 C py
15 9.603005 1 C px 131 -7.150668 8 H s
45 -5.789008 2 C py 101 3.248976 5 H s
91 2.050333 4 H s 16 1.889989 1 C py
Vector 30 Occ=0.000000D+00 E= 1.589765D-01
MO Center= 1.1D+00, -6.3D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.836120 3 C px 141 -10.261413 9 H s
131 9.315358 8 H s 14 7.805133 1 C s
45 -6.836328 2 C py 72 -6.749793 3 C s
121 6.504463 7 H s 74 5.041331 3 C py
43 -4.803450 2 C s 44 -4.124932 2 C px
Vector 31 Occ=0.000000D+00 E= 1.707465D-01
MO Center= -2.0D-01, 3.5D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.936300 2 C s 72 -28.054139 3 C s
111 6.757060 6 H s 44 5.837671 2 C px
121 -5.650229 7 H s 74 -5.492737 3 C py
16 -4.198849 1 C py 73 3.831301 3 C px
91 -3.334514 4 H s 45 -2.208686 2 C py
Vector 32 Occ=0.000000D+00 E= 1.887567D-01
MO Center= -1.4D+00, -2.8D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.399293 3 C s 43 -10.081502 2 C s
45 4.622595 2 C py 101 -3.965231 5 H s
91 3.534234 4 H s 74 2.967226 3 C py
100 2.262946 5 H s 44 -2.156006 2 C px
17 -1.989145 1 C pz 121 -1.811937 7 H s
Vector 33 Occ=0.000000D+00 E= 1.977375D-01
MO Center= 5.2D-02, -1.8D-02, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.415871 3 C s 43 -31.045003 2 C s
45 12.531431 2 C py 74 8.735000 3 C py
44 -7.049039 2 C px 73 -4.898171 3 C px
121 -3.409707 7 H s 68 -2.951397 3 C s
39 2.840716 2 C s 111 -2.798356 6 H s
Vector 34 Occ=0.000000D+00 E= 2.139787D-01
MO Center= 7.0D-01, -2.1D-01, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.668747 2 C s 14 -33.144965 1 C s
72 -29.415601 3 C s 44 -10.829348 2 C px
45 -9.584137 2 C py 15 -9.353794 1 C px
121 5.031998 7 H s 73 4.367140 3 C px
140 3.460384 9 H s 39 -3.374086 2 C s
Vector 35 Occ=0.000000D+00 E= 2.249794D-01
MO Center= -3.0D-01, 4.1D-01, -4.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.087006 2 C s 72 -21.899902 3 C s
73 8.124250 3 C px 45 -4.665298 2 C py
141 -3.922171 9 H s 74 -2.834253 3 C py
110 2.794898 6 H s 16 -2.712765 1 C py
120 -2.717781 7 H s 90 -2.100193 4 H s
Vector 36 Occ=0.000000D+00 E= 2.572678D-01
MO Center= -4.9D-01, 1.3D-01, -2.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.966016 1 C s 44 16.020356 2 C px
43 -15.149324 2 C s 15 8.056981 1 C px
74 -6.392000 3 C py 121 -6.344282 7 H s
72 -6.246325 3 C s 73 -6.057264 3 C px
131 -5.967975 8 H s 141 4.960248 9 H s
Vector 37 Occ=0.000000D+00 E= 3.029368D-01
MO Center= -9.3D-01, 3.3D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.438493 1 C s 43 -17.623734 2 C s
10 7.493193 1 C s 73 6.564360 3 C px
121 6.209984 7 H s 45 -5.975008 2 C py
39 -5.793515 2 C s 141 -5.401769 9 H s
90 -5.151573 4 H s 100 -5.121907 5 H s
Vector 38 Occ=0.000000D+00 E= 3.464443D-01
MO Center= 2.7D-01, -1.3D-01, 2.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.800348 1 C s 44 15.098545 2 C px
43 -12.396503 2 C s 73 -11.113738 3 C px
131 -7.913197 8 H s 74 -7.852934 3 C py
45 6.826832 2 C py 141 6.468124 9 H s
10 6.097014 1 C s 121 -6.000742 7 H s
Vector 39 Occ=0.000000D+00 E= 3.571145D-01
MO Center= 4.0D-01, -6.1D-01, 7.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.183282 3 C s 43 -11.163535 2 C s
68 -9.163004 3 C s 39 7.860171 2 C s
44 -4.875102 2 C px 45 4.791675 2 C py
74 4.441077 3 C py 41 -4.327179 2 C py
70 -4.103700 3 C py 73 -4.063971 3 C px
Vector 40 Occ=0.000000D+00 E= 4.193539D-01
MO Center= 3.5D-01, 4.7D-01, 3.1D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.477489 3 C s 43 -8.673747 2 C s
45 6.896245 2 C py 68 5.940634 3 C s
73 -5.826659 3 C px 141 4.198817 9 H s
121 -3.794830 7 H s 10 -3.493976 1 C s
131 -2.749949 8 H s 64 -2.682803 3 C s
Vector 41 Occ=0.000000D+00 E= 4.327202D-01
MO Center= -9.2D-02, -1.1D-01, -1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.661389 2 C s 14 -8.915997 1 C s
39 -6.475855 2 C s 72 -5.038433 3 C s
68 -3.139356 3 C s 35 2.930668 2 C s
15 -2.329681 1 C px 73 -2.007179 3 C px
141 2.010440 9 H s 121 -1.849101 7 H s
Vector 42 Occ=0.000000D+00 E= 4.386235D-01
MO Center= -3.9D-01, 2.1D-01, 5.1D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.165043 3 C s 43 -8.927279 2 C s
10 4.631527 1 C s 45 4.278441 2 C py
74 2.825922 3 C py 121 -2.752569 7 H s
14 2.725708 1 C s 39 -2.514549 2 C s
120 -2.221828 7 H s 110 -2.119071 6 H s
Vector 43 Occ=0.000000D+00 E= 4.437382D-01
MO Center= -7.4D-01, 2.3D-01, -6.4D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.653535 2 C s 72 -17.404341 3 C s
45 -7.028255 2 C py 14 -4.816130 1 C s
10 -4.347139 1 C s 74 -3.633032 3 C py
121 2.700834 7 H s 68 -2.605919 3 C s
17 2.502223 1 C pz 73 2.478739 3 C px
Vector 44 Occ=0.000000D+00 E= 4.698649D-01
MO Center= -6.4D-01, 2.5D-01, -7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.281310 2 C s 72 -3.506633 3 C s
101 -1.814209 5 H s 17 -1.771368 1 C pz
91 1.156806 4 H s 13 1.015952 1 C pz
73 0.984611 3 C px 45 -0.957571 2 C py
16 -0.888980 1 C py 10 -0.793434 1 C s
Vector 45 Occ=0.000000D+00 E= 4.977742D-01
MO Center= 5.5D-01, -7.0D-01, 9.8D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.831391 3 C s 43 -11.844831 2 C s
45 5.345724 2 C py 14 4.405637 1 C s
10 3.997297 1 C s 68 -3.978451 3 C s
140 -2.906926 9 H s 16 -2.884498 1 C py
131 -2.441987 8 H s 121 -2.029918 7 H s
Vector 46 Occ=0.000000D+00 E= 5.338752D-01
MO Center= 6.9D-01, -2.8D-02, 7.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.021489 2 C s 14 -3.199466 1 C s
10 -3.107361 1 C s 72 -2.142471 3 C s
13 -1.682725 1 C pz 90 1.253659 4 H s
121 -1.122508 7 H s 120 -1.028992 7 H s
42 0.984900 2 C pz 17 0.922607 1 C pz
Vector 47 Occ=0.000000D+00 E= 5.359045D-01
MO Center= 2.7D-01, -8.8D-02, 4.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.345244 2 C s 14 -11.015576 1 C s
10 -9.094228 1 C s 72 -7.572988 3 C s
120 -3.525490 7 H s 130 2.977404 8 H s
121 -2.806127 7 H s 39 2.783143 2 C s
6 2.717619 1 C s 111 2.028670 6 H s
Vector 48 Occ=0.000000D+00 E= 5.480839D-01
MO Center= 8.8D-01, -7.6D-01, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.545925 3 C s 72 -11.086924 3 C s
43 5.721207 2 C s 14 4.666326 1 C s
64 -4.069978 3 C s 39 -3.557900 2 C s
140 -2.906276 9 H s 44 2.553195 2 C px
85 -2.289415 3 C dyy 82 -2.097631 3 C dxx
Vector 49 Occ=0.000000D+00 E= 5.561841D-01
MO Center= -1.6D+00, 1.1D-01, 5.1D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.012855 1 C s 43 -5.416564 2 C s
6 -5.106574 1 C s 14 5.031178 1 C s
90 -3.593447 4 H s 24 -3.085681 1 C dxx
100 -2.961813 5 H s 27 -2.730831 1 C dyy
44 2.619980 2 C px 29 -2.426147 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.584337D-01
MO Center= 7.6D-01, 4.3D-01, 7.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.367136 2 C s 39 -11.005587 2 C s
72 -9.481048 3 C s 68 3.991225 3 C s
14 -3.571576 1 C s 35 2.873657 2 C s
120 2.869975 7 H s 131 2.806157 8 H s
73 2.674073 3 C px 69 -2.165595 3 C px
Vector 51 Occ=0.000000D+00 E= 5.707613D-01
MO Center= -8.3D-01, 6.1D-01, -2.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.799865 1 C s 68 7.264941 3 C s
44 5.104743 2 C px 43 -4.133876 2 C s
10 4.028800 1 C s 39 -3.748573 2 C s
110 -3.676587 6 H s 12 3.451691 1 C py
111 3.083779 6 H s 72 -2.883160 3 C s
Vector 52 Occ=0.000000D+00 E= 5.732666D-01
MO Center= -1.0D+00, -1.1D-03, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.011815 1 C s 43 -4.840543 2 C s
10 3.930706 1 C s 13 -3.581355 1 C pz
91 -2.929357 4 H s 100 -2.706288 5 H s
101 2.536908 5 H s 44 2.421807 2 C px
68 1.840670 3 C s 17 1.828112 1 C pz
Vector 53 Occ=0.000000D+00 E= 6.007491D-01
MO Center= 6.4D-01, -2.3D-01, 1.9D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.800207 2 C s 42 -1.942167 2 C pz
71 1.777167 3 C pz 46 1.760252 2 C pz
39 -1.734089 2 C s 72 -1.452449 3 C s
75 -1.309989 3 C pz 14 -1.287245 1 C s
10 1.126866 1 C s 17 -1.079715 1 C pz
Vector 54 Occ=0.000000D+00 E= 6.060677D-01
MO Center= -2.5D-01, 1.8D-01, -1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.837197 2 C s 39 16.462788 2 C s
10 -13.304757 1 C s 72 10.340655 3 C s
44 5.977098 2 C px 14 5.933176 1 C s
45 4.449838 2 C py 35 -4.164615 2 C s
40 -4.165538 2 C px 15 4.031011 1 C px
Vector 55 Occ=0.000000D+00 E= 6.316909D-01
MO Center= 4.8D-01, -3.9D-01, 1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.049498 1 C s 39 -3.482272 2 C s
43 2.496966 2 C s 72 -1.838576 3 C s
13 1.641178 1 C pz 90 -1.485784 4 H s
101 -1.188881 5 H s 6 -1.035116 1 C s
40 1.038449 2 C px 35 0.955448 2 C s
Vector 56 Occ=0.000000D+00 E= 6.854159D-01
MO Center= 3.1D-01, 6.4D-02, -1.7D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.852005 1 C s 73 7.499748 3 C px
10 -6.827184 1 C s 45 -5.513528 2 C py
120 5.327607 7 H s 43 -5.121779 2 C s
44 -4.977677 2 C px 40 -4.756321 2 C px
140 -4.633823 9 H s 141 -4.510325 9 H s
Vector 57 Occ=0.000000D+00 E= 6.877931D-01
MO Center= -1.7D-01, 6.2D-02, -5.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.124978 1 C s 43 -20.944844 2 C s
44 10.780792 2 C px 39 7.585361 2 C s
73 -5.749546 3 C px 72 5.131403 3 C s
15 4.769857 1 C px 45 4.599799 2 C py
130 -4.025347 8 H s 131 -3.537647 8 H s
Vector 58 Occ=0.000000D+00 E= 6.987716D-01
MO Center= 2.9D-01, -6.4D-02, 1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.278783 1 C s 43 -5.455784 2 C s
44 2.634349 2 C px 10 -1.915159 1 C s
15 1.847209 1 C px 39 1.402277 2 C s
40 -1.402256 2 C px 100 -1.404613 5 H s
11 -1.208355 1 C px 90 -1.057828 4 H s
Vector 59 Occ=0.000000D+00 E= 7.187868D-01
MO Center= 7.6D-01, -2.5D-01, 7.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.134906 3 C s 43 -17.488382 2 C s
68 -14.699625 3 C s 39 12.836549 2 C s
44 -6.416775 2 C px 74 6.199345 3 C py
70 -6.080936 3 C py 14 -5.978105 1 C s
41 -5.683441 2 C py 45 5.433816 2 C py
Vector 60 Occ=0.000000D+00 E= 7.751249D-01
MO Center= 2.2D-01, -1.2D-01, 6.3D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.686386 2 C px 69 -3.120823 3 C px
43 -2.755632 2 C s 70 -2.456527 3 C py
139 2.132760 9 H s 44 -2.109260 2 C px
141 -2.037104 9 H s 72 1.991400 3 C s
73 1.914481 3 C px 131 1.900101 8 H s
Vector 61 Occ=0.000000D+00 E= 8.519734D-01
MO Center= -1.2D+00, 4.3D-01, -4.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.397556 3 C s 41 2.020790 2 C py
14 1.873045 1 C s 10 -1.607467 1 C s
72 -1.544564 3 C s 45 -1.055690 2 C py
119 -0.816885 7 H s 12 -0.777491 1 C py
121 0.760019 7 H s 39 -0.727678 2 C s
Vector 62 Occ=0.000000D+00 E= 8.796580D-01
MO Center= -2.7D-01, 3.9D-01, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.742529 1 C s 68 -4.300452 3 C s
72 4.061623 3 C s 41 -4.026966 2 C py
14 -2.914085 1 C s 45 2.005135 2 C py
6 -1.919823 1 C s 119 1.709262 7 H s
27 -1.447681 1 C dyy 121 -1.418801 7 H s
Vector 63 Occ=0.000000D+00 E= 9.073377D-01
MO Center= 1.0D+00, -1.1D+00, 1.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.650335 3 C px 73 -2.358893 3 C px
70 2.055041 3 C py 141 1.835655 9 H s
14 -1.778745 1 C s 39 -1.578937 2 C s
131 -1.578085 8 H s 129 1.529592 8 H s
139 -1.496288 9 H s 40 -1.181258 2 C px
Vector 64 Occ=0.000000D+00 E= 9.220341D-01
MO Center= -4.7D-01, 3.1D-01, -1.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.633561 2 C s 68 -1.635401 3 C s
41 -1.377004 2 C py 42 1.361005 2 C pz
43 -0.981368 2 C s 69 0.971620 3 C px
14 0.793320 1 C s 127 -0.737766 7 H pz
13 -0.705596 1 C pz 72 0.691496 3 C s
Vector 65 Occ=0.000000D+00 E= 9.271100D-01
MO Center= -2.1D-01, 4.3D-02, -3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.996830 2 C s 10 -7.427161 1 C s
14 5.295313 1 C s 41 -5.226747 2 C py
68 -4.889353 3 C s 40 -3.757123 2 C px
69 3.762406 3 C px 43 -3.597439 2 C s
35 -3.199290 2 C s 11 -3.146493 1 C px
Vector 66 Occ=0.000000D+00 E= 9.896806D-01
MO Center= 6.6D-01, -3.6D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.240264 1 C dyz 71 1.221766 3 C pz
147 -1.158009 9 H pz 89 0.831725 4 H s
99 -0.768562 5 H s 26 0.763450 1 C dxz
14 0.747388 1 C s 42 -0.734271 2 C pz
57 0.715275 2 C dyz 84 0.686424 3 C dxz
Vector 67 Occ=0.000000D+00 E= 1.017763D+00
MO Center= 5.5D-01, -3.7D-01, 2.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.760419 2 C px 72 1.749609 3 C s
10 1.728126 1 C s 68 -1.210010 3 C s
137 -1.113480 8 H pz 41 -1.102636 2 C py
71 1.003023 3 C pz 43 -0.865074 2 C s
12 0.829424 1 C py 127 0.831855 7 H pz
Vector 68 Occ=0.000000D+00 E= 1.025872D+00
MO Center= 1.4D-01, 7.3D-02, 7.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.431129 3 C s 10 5.968080 1 C s
40 4.994431 2 C px 43 -3.952950 2 C s
68 -2.630609 3 C s 41 -2.118926 2 C py
45 2.108134 2 C py 109 -1.896451 6 H s
12 1.755402 1 C py 11 1.665585 1 C px
Vector 69 Occ=0.000000D+00 E= 1.082825D+00
MO Center= -3.1D-01, 2.3D-02, -4.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.172727 2 C s 68 -7.365828 3 C s
14 -5.842227 1 C s 72 -5.090065 3 C s
70 -2.741579 3 C py 45 -2.537315 2 C py
35 2.290615 2 C s 44 -1.947782 2 C px
40 1.937753 2 C px 69 1.918494 3 C px
Vector 70 Occ=0.000000D+00 E= 1.126559D+00
MO Center= -2.7D-02, 3.8D-02, -3.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.463842 1 C pz 86 1.936174 3 C dyz
42 -1.850388 2 C pz 39 1.125504 2 C s
84 -1.027733 3 C dxz 71 0.919455 3 C pz
100 0.923111 5 H s 117 -0.851683 6 H pz
43 -0.817364 2 C s 72 0.816708 3 C s
Vector 71 Occ=0.000000D+00 E= 1.144425D+00
MO Center= 1.4D-01, 9.4D-02, 3.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.504062 3 C s 43 5.059659 2 C s
64 3.437558 3 C s 40 -3.285552 2 C px
45 -3.160904 2 C py 10 -3.131362 1 C s
68 -2.599088 3 C s 82 2.498972 3 C dxx
87 2.119693 3 C dzz 41 1.932087 2 C py
Vector 72 Occ=0.000000D+00 E= 1.163705D+00
MO Center= -6.5D-01, 1.1D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.297561 1 C pz 89 -2.310867 4 H s
68 1.757848 3 C s 17 -1.634266 1 C pz
99 1.598451 5 H s 91 1.430830 4 H s
28 -1.393481 1 C dyz 39 -1.363707 2 C s
10 1.255606 1 C s 84 1.158376 3 C dxz
Vector 73 Occ=0.000000D+00 E= 1.171015D+00
MO Center= -7.9D-01, 6.7D-02, -1.8D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.509653 1 C s 12 -3.817711 1 C py
41 3.698964 2 C py 43 -3.457743 2 C s
68 3.068844 3 C s 39 -2.737905 2 C s
10 2.717128 1 C s 44 2.284163 2 C px
69 -1.820323 3 C px 70 1.561056 3 C py
Vector 74 Occ=0.000000D+00 E= 1.216045D+00
MO Center= -5.5D-01, 7.9D-02, -5.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.463455 3 C s 10 8.208619 1 C s
72 5.555553 3 C s 43 -4.830174 2 C s
11 4.366158 1 C px 64 3.948808 3 C s
35 -2.865345 2 C s 6 -2.663681 1 C s
85 2.660537 3 C dyy 82 2.622886 3 C dxx
Vector 75 Occ=0.000000D+00 E= 1.246221D+00
MO Center= 7.4D-02, -1.1D-02, -4.2D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.154015 3 C s 10 -4.576319 1 C s
14 3.649630 1 C s 43 -3.268834 2 C s
35 -3.048048 2 C s 70 3.003397 3 C py
41 2.269845 2 C py 40 -2.219689 2 C px
53 -2.216664 2 C dxx 6 2.076414 1 C s
Vector 76 Occ=0.000000D+00 E= 1.284356D+00
MO Center= -2.1D-01, 4.2D-02, -1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.951396 1 C dxz 84 1.830801 3 C dxz
57 -1.490788 2 C dyz 28 -1.351554 1 C dyz
68 1.235399 3 C s 72 -0.878813 3 C s
117 0.848340 6 H pz 95 -0.787667 4 H px
147 -0.687092 9 H pz 127 0.589400 7 H pz
Vector 77 Occ=0.000000D+00 E= 1.301582D+00
MO Center= 3.2D-01, -2.4D-01, 5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.062572 1 C s 68 -8.999700 3 C s
72 8.071603 3 C s 43 -6.990425 2 C s
40 5.971763 2 C px 70 -4.589249 3 C py
39 4.438989 2 C s 41 -3.067479 2 C py
11 3.044214 1 C px 73 -2.283248 3 C px
Vector 78 Occ=0.000000D+00 E= 1.340104D+00
MO Center= 1.9D-03, 4.2D-01, -7.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.759030 1 C s 39 -7.268105 2 C s
40 4.300581 2 C px 43 3.895955 2 C s
27 -2.943193 1 C dyy 6 -2.660704 1 C s
72 -2.640079 3 C s 14 -2.577322 1 C s
68 -2.204689 3 C s 11 2.142902 1 C px
Vector 79 Occ=0.000000D+00 E= 1.354645D+00
MO Center= -4.0D-01, 6.1D-02, -9.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.137576 3 C s 10 -2.593194 1 C s
72 -2.384771 3 C s 13 -2.246452 1 C pz
55 -1.867620 2 C dxz 86 1.715701 3 C dyz
57 1.663075 2 C dyz 100 -1.662787 5 H s
43 1.571134 2 C s 40 -1.556264 2 C px
Vector 80 Occ=0.000000D+00 E= 1.369535D+00
MO Center= -3.4D-01, 2.5D-01, 1.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.322411 3 C s 43 11.170856 2 C s
68 10.163873 3 C s 39 -6.763701 2 C s
64 -3.380602 3 C s 45 -2.656102 2 C py
87 -2.425881 3 C dzz 85 -2.285388 3 C dyy
70 2.274011 3 C py 82 -2.259291 3 C dxx
Vector 81 Occ=0.000000D+00 E= 1.390267D+00
MO Center= -5.3D-01, 3.1D-01, -5.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.799532 2 C s 43 -8.043740 2 C s
68 -4.883448 3 C s 72 4.110776 3 C s
24 -3.673765 1 C dxx 6 -3.565538 1 C s
35 -3.166383 2 C s 40 -2.993127 2 C px
58 -2.713574 2 C dzz 56 -2.679233 2 C dyy
Vector 82 Occ=0.000000D+00 E= 1.434452D+00
MO Center= -5.5D-03, 2.9D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.317864 2 C s 43 -6.806626 2 C s
72 4.771384 3 C s 12 3.071514 1 C py
109 -2.996840 6 H s 129 2.440688 8 H s
110 -1.853516 6 H s 69 1.756031 3 C px
25 -1.743054 1 C dxy 83 -1.737256 3 C dxy
Vector 83 Occ=0.000000D+00 E= 1.446776D+00
MO Center= -7.6D-01, 4.4D-01, -1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.239015 1 C dyz 89 3.135773 4 H s
99 -2.939388 5 H s 13 -2.437389 1 C pz
57 -2.413559 2 C dyz 101 1.532924 5 H s
9 -1.484468 1 C pz 39 -1.420922 2 C s
97 -1.333355 4 H pz 10 1.295678 1 C s
Vector 84 Occ=0.000000D+00 E= 1.457896D+00
MO Center= 5.4D-01, -6.8D-02, 5.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.866133 2 C s 43 -4.435356 2 C s
44 -4.393920 2 C px 41 -4.288789 2 C py
10 -4.042662 1 C s 72 3.839871 3 C s
69 3.483615 3 C px 74 3.336039 3 C py
68 -3.041496 3 C s 140 -2.964000 9 H s
Vector 85 Occ=0.000000D+00 E= 1.488090D+00
MO Center= 3.7D-01, -1.9D-01, 6.6D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.709183 2 C s 68 -10.349598 3 C s
10 -9.272181 1 C s 72 6.172684 3 C s
43 -4.519053 2 C s 6 4.370033 1 C s
85 4.255938 3 C dyy 64 4.186126 3 C s
35 -4.002174 2 C s 29 3.880174 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.512444D+00
MO Center= 4.0D-01, -8.4D-01, 9.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.570064 1 C s 68 6.814408 3 C s
43 -6.162773 2 C s 44 5.586933 2 C px
10 3.858462 1 C s 130 -3.805287 8 H s
39 -3.245954 2 C s 73 -2.827325 3 C px
121 -2.569618 7 H s 129 -2.567063 8 H s
Vector 87 Occ=0.000000D+00 E= 1.518714D+00
MO Center= -3.0D-01, -2.7D-02, 5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.162551 1 C dxz 55 2.627875 2 C dxz
89 2.640863 4 H s 14 1.832772 1 C s
13 -1.633622 1 C pz 68 1.586440 3 C s
86 -1.580043 3 C dyz 43 -1.568400 2 C s
99 -1.539473 5 H s 97 -1.483638 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.530593D+00
MO Center= 3.3D-01, 2.9D-03, 3.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.982476 2 C s 14 10.677168 1 C s
39 8.397571 2 C s 10 7.387698 1 C s
44 5.087252 2 C px 73 -4.110352 3 C px
72 3.450710 3 C s 45 3.084396 2 C py
120 -3.009775 7 H s 40 2.424104 2 C px
Vector 89 Occ=0.000000D+00 E= 1.553804D+00
MO Center= -6.5D-01, -3.7D-02, -7.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.888681 1 C s 14 6.554139 1 C s
39 -4.875765 2 C s 43 -3.360994 2 C s
100 -3.109832 5 H s 90 -3.015674 4 H s
73 2.594854 3 C px 120 2.554302 7 H s
45 -2.325920 2 C py 24 -2.142613 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.618750D+00
MO Center= -3.4D-01, 3.9D-03, -2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.597928 2 C s 43 -5.928166 2 C s
6 5.795908 1 C s 14 5.801917 1 C s
10 -5.435573 1 C s 68 -5.172738 3 C s
27 3.993094 1 C dyy 109 -3.910555 6 H s
29 3.470595 1 C dzz 139 3.264542 9 H s
Vector 91 Occ=0.000000D+00 E= 1.700278D+00
MO Center= -4.0D-01, 2.8D-01, -4.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.837133 1 C s 68 5.760842 3 C s
54 4.620808 2 C dxy 72 -4.495491 3 C s
6 4.120767 1 C s 25 3.648153 1 C dxy
10 -3.505455 1 C s 27 3.388865 1 C dyy
56 -2.609404 2 C dyy 24 2.476625 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.894407D+00
MO Center= 1.7D-01, -1.5D-01, 3.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.890084 7 H s 56 -7.893080 2 C dyy
82 7.231522 3 C dxx 139 -6.892832 9 H s
54 -6.747223 2 C dxy 39 5.571984 2 C s
35 -4.886015 2 C s 10 -4.537117 1 C s
68 -4.542601 3 C s 64 3.504011 3 C s
Vector 93 Occ=0.000000D+00 E= 1.967187D+00
MO Center= 5.0D-01, -2.6D-02, 5.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.591174 2 C dxx 129 6.516859 8 H s
64 -6.178204 3 C s 85 -5.971200 3 C dyy
43 5.744960 2 C s 6 -5.231162 1 C s
82 -4.770644 3 C dxx 10 4.709420 1 C s
14 -4.703951 1 C s 35 4.365582 2 C s
Vector 94 Occ=0.000000D+00 E= 2.596486D+00
MO Center= -1.1D+00, 1.2D-02, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.672285 5 H s 89 2.494369 4 H s
13 -1.638992 1 C pz 17 1.194709 1 C pz
98 1.068082 5 H s 88 -1.000957 4 H s
101 0.892060 5 H s 39 -0.785676 2 C s
91 -0.786724 4 H s 9 -0.772365 1 C pz
Vector 95 Occ=0.000000D+00 E= 2.669846D+00
MO Center= -1.1D+00, 7.3D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.148626 2 C s 72 -4.765798 3 C s
109 -4.059282 6 H s 14 -3.075134 1 C s
12 2.223090 1 C py 39 -1.936072 2 C s
111 1.478645 6 H s 45 -1.376475 2 C py
16 -1.364243 1 C py 73 1.329576 3 C px
Vector 96 Occ=0.000000D+00 E= 2.720336D+00
MO Center= 2.3D-01, -2.6D-01, 5.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.721078 7 H s 129 3.648254 8 H s
10 3.391763 1 C s 14 -3.269180 1 C s
39 -2.427732 2 C s 72 2.170370 3 C s
64 -1.924665 3 C s 35 1.889313 2 C s
56 1.708494 2 C dyy 82 -1.517055 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.766175D+00
MO Center= 5.8D-01, -5.8D-02, 5.7D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.207308 2 C pz 67 1.072074 3 C pz
34 -0.955464 2 C pz 26 -0.865863 1 C dxz
63 -0.861484 3 C pz 55 -0.487301 2 C dxz
42 -0.400523 2 C pz 101 0.389195 5 H s
91 -0.375152 4 H s 57 0.371978 2 C dyz
Vector 98 Occ=0.000000D+00 E= 2.834517D+00
MO Center= 1.4D+00, -3.3D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.042429 3 C s 139 5.051660 9 H s
43 -4.689018 2 C s 64 -2.562826 3 C s
45 2.245924 2 C py 85 -2.153958 3 C dyy
119 2.137685 7 H s 129 2.144350 8 H s
41 -1.921194 2 C py 145 -1.809492 9 H px
Vector 99 Occ=0.000000D+00 E= 2.886025D+00
MO Center= 5.4D-01, -2.9D-01, 6.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -1.244361 3 C pz 38 1.212968 2 C pz
99 1.216804 5 H s 89 -1.053071 4 H s
63 0.879531 3 C pz 34 -0.836104 2 C pz
13 0.826306 1 C pz 86 -0.665913 3 C dyz
9 0.568670 1 C pz 17 -0.557000 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.963278D+00
MO Center= 3.1D-01, -2.4D-01, 4.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.588587 1 C s 43 -4.011967 2 C s
39 3.725334 2 C s 129 3.658000 8 H s
69 3.229194 3 C px 41 -2.909879 2 C py
40 -2.665452 2 C px 109 2.142423 6 H s
10 -1.950258 1 C s 72 1.887097 3 C s
Vector 101 Occ=0.000000D+00 E= 3.056634D+00
MO Center= -6.6D-01, 5.8D-02, -4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -4.271522 4 H s 6 4.225431 1 C s
99 -4.106004 5 H s 14 -3.837068 1 C s
109 -3.611051 6 H s 119 3.235469 7 H s
35 -2.790160 2 C s 64 2.779418 3 C s
39 2.682907 2 C s 68 -2.677491 3 C s
Vector 102 Occ=0.000000D+00 E= 3.089134D+00
MO Center= 3.8D-02, -1.1D-01, -2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.980019 5 H s 13 1.329827 1 C pz
89 -1.018188 4 H s 78 0.997139 3 C dxz
51 0.901725 2 C dyz 28 -0.726969 1 C dyz
9 0.663301 1 C pz 57 -0.596512 2 C dyz
84 -0.586178 3 C dxz 22 0.581336 1 C dyz
Vector 103 Occ=0.000000D+00 E= 3.147891D+00
MO Center= -3.1D-01, 5.4D-02, -2.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.021349 7 H s 35 -2.320261 2 C s
10 -2.278376 1 C s 43 -2.277015 2 C s
39 2.232200 2 C s 72 2.180194 3 C s
85 2.112029 3 C dyy 99 -2.061495 5 H s
89 -2.004165 4 H s 64 1.939442 3 C s
Vector 104 Occ=0.000000D+00 E= 3.162785D+00
MO Center= 6.4D-01, -4.1D-01, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.624221 4 H s 119 -1.155839 7 H s
80 1.128271 3 C dyz 26 1.060837 1 C dxz
13 -1.027500 1 C pz 35 1.017942 2 C s
53 0.916429 2 C dxx 85 -0.854167 3 C dyy
49 0.846160 2 C dxz 10 0.830332 1 C s
Vector 105 Occ=0.000000D+00 E= 3.174037D+00
MO Center= 1.3D-01, -1.9D-02, 1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.457362 1 C s 53 2.050371 2 C dxx
35 1.852592 2 C s 70 -1.540721 3 C py
119 -1.533036 7 H s 85 -1.456583 3 C dyy
109 1.416267 6 H s 40 1.258364 2 C px
89 -1.099621 4 H s 39 -1.076310 2 C s
Vector 106 Occ=0.000000D+00 E= 3.191102D+00
MO Center= 4.2D-01, -4.4D-02, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.131431 3 C s 64 -2.541860 3 C s
119 -2.292171 7 H s 139 1.958870 9 H s
82 -1.837026 3 C dxx 10 1.761900 1 C s
69 -1.433009 3 C px 109 -1.367562 6 H s
54 -1.340210 2 C dxy 87 -1.341354 3 C dzz
Vector 107 Occ=0.000000D+00 E= 3.210696D+00
MO Center= -7.1D-01, 1.1D-01, -8.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.504497 1 C dxz 99 -1.351820 5 H s
28 1.209146 1 C dyz 20 -1.081269 1 C dxz
89 0.899030 4 H s 57 -0.878257 2 C dyz
80 -0.634157 3 C dyz 51 0.629886 2 C dyz
22 -0.612289 1 C dyz 68 -0.537471 3 C s
Vector 108 Occ=0.000000D+00 E= 3.322161D+00
MO Center= 4.5D-02, 2.4D-01, -8.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.253857 2 C s 40 -1.736074 2 C px
10 -1.561417 1 C s 119 1.417258 7 H s
72 -1.269823 3 C s 69 1.123848 3 C px
83 0.977483 3 C dxy 27 0.925479 1 C dyy
11 -0.900729 1 C px 25 -0.873445 1 C dxy
Vector 109 Occ=0.000000D+00 E= 3.381372D+00
MO Center= 5.0D-01, 7.9D-02, 4.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.734499 1 C s 40 3.304139 2 C px
39 -3.236145 2 C s 85 -2.205268 3 C dyy
72 1.965179 3 C s 83 -1.862585 3 C dxy
69 -1.828015 3 C px 73 -1.828796 3 C px
14 1.693881 1 C s 129 1.685652 8 H s
Vector 110 Occ=0.000000D+00 E= 3.400730D+00
MO Center= -1.4D-01, 4.3D-02, -2.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.057641 1 C s 26 0.975419 1 C dxz
49 0.921635 2 C dxz 43 -0.904579 2 C s
72 0.831882 3 C s 84 0.806294 3 C dxz
78 -0.793185 3 C dxz 28 -0.730021 1 C dyz
22 0.694095 1 C dyz 55 -0.694724 2 C dxz
Vector 111 Occ=0.000000D+00 E= 3.424284D+00
MO Center= 2.3D-01, -2.2D-01, 4.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.944216 1 C s 72 5.622408 3 C s
68 -5.149721 3 C s 43 -4.371528 2 C s
40 3.549121 2 C px 11 2.851350 1 C px
6 -2.138565 1 C s 70 -1.799275 3 C py
27 -1.636081 1 C dyy 29 -1.627339 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.525203D+00
MO Center= -7.6D-01, 3.5D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.070984 3 C s 39 -3.487863 2 C s
41 3.060267 2 C py 139 -2.550845 9 H s
25 -2.236661 1 C dxy 99 2.083271 5 H s
72 -1.918006 3 C s 129 -1.733750 8 H s
43 1.699807 2 C s 64 1.603635 3 C s
Vector 113 Occ=0.000000D+00 E= 3.558285D+00
MO Center= -4.0D-01, 1.5D-01, -5.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.197127 1 C pz 28 -2.089311 1 C dyz
89 -1.980193 4 H s 9 1.846383 1 C pz
99 1.840503 5 H s 55 1.378009 2 C dxz
109 1.286684 6 H s 72 -1.097202 3 C s
129 -1.081776 8 H s 14 1.066269 1 C s
Vector 114 Occ=0.000000D+00 E= 3.567660D+00
MO Center= -5.9D-01, 2.9D-01, -8.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.527695 1 C pz 89 -2.469592 4 H s
99 2.173209 5 H s 26 -1.937056 1 C dxz
13 1.177196 1 C pz 97 1.031016 4 H pz
68 -1.004731 3 C s 5 -0.994393 1 C pz
39 0.993086 2 C s 28 -0.930770 1 C dyz
Vector 115 Occ=0.000000D+00 E= 3.592868D+00
MO Center= 7.0D-01, -4.0D-01, 7.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.663595 2 C s 129 -2.533850 8 H s
14 2.480095 1 C s 66 -2.409573 3 C py
44 1.849154 2 C px 43 -1.764761 2 C s
6 -1.719638 1 C s 70 -1.621067 3 C py
53 1.563755 2 C dxx 89 1.527291 4 H s
Vector 116 Occ=0.000000D+00 E= 3.595005D+00
MO Center= -6.3D-01, 1.7D-01, -1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.646679 6 H s 119 2.493903 7 H s
8 -2.397743 1 C py 12 -2.361556 1 C py
54 -2.044456 2 C dxy 56 -1.906374 2 C dyy
35 -1.822335 2 C s 39 -1.761183 2 C s
72 -1.698069 3 C s 43 1.631020 2 C s
Vector 117 Occ=0.000000D+00 E= 3.668146D+00
MO Center= -2.3D-01, 3.7D-02, -3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.794554 8 H s 64 4.604722 3 C s
14 -3.916457 1 C s 53 -3.935969 2 C dxx
85 3.933798 3 C dyy 43 3.423681 2 C s
119 3.255935 7 H s 139 -3.204240 9 H s
83 2.870309 3 C dxy 82 2.850159 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.669211D+00
MO Center= 3.1D-01, -5.8D-02, 4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.583271 5 H s 28 -1.424522 1 C dyz
57 1.274382 2 C dyz 89 -1.208853 4 H s
9 1.128085 1 C pz 51 -1.065063 2 C dyz
13 0.995348 1 C pz 86 0.996028 3 C dyz
49 0.949793 2 C dxz 80 -0.918175 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.725105D+00
MO Center= -8.3D-02, 1.7D-01, -2.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.647494 7 H s 72 3.162333 3 C s
109 -3.038748 6 H s 54 -2.934614 2 C dxy
37 -2.774278 2 C py 43 -2.396291 2 C s
25 -2.074558 1 C dxy 8 1.746989 1 C py
139 1.713594 9 H s 64 -1.669420 3 C s
Vector 120 Occ=0.000000D+00 E= 3.783074D+00
MO Center= 9.4D-02, -1.6D-01, 9.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.712381 2 C dxy 139 2.717533 9 H s
83 -2.594353 3 C dxy 70 2.212650 3 C py
68 2.147419 3 C s 39 -2.008306 2 C s
65 -1.998138 3 C px 66 1.849869 3 C py
41 1.700636 2 C py 82 -1.668092 3 C dxx
Vector 121 Occ=0.000000D+00 E= 3.802963D+00
MO Center= -1.3D+00, 3.2D-01, -2.4D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.083617 2 C s 14 -0.774890 1 C s
83 0.769252 3 C dxy 129 -0.730024 8 H s
56 0.709395 2 C dyy 72 -0.693614 3 C s
114 -0.690959 6 H pz 103 -0.588152 5 H py
93 0.568442 4 H py 57 -0.539780 2 C dyz
Vector 122 Occ=0.000000D+00 E= 3.834737D+00
MO Center= 3.9D-01, -2.0D-02, 3.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.469328 9 H s 82 -3.348313 3 C dxx
56 3.203712 2 C dyy 119 -2.874908 7 H s
6 2.218012 1 C s 14 -1.842018 1 C s
29 1.749086 1 C dzz 65 -1.664135 3 C px
89 -1.623501 4 H s 44 -1.534318 2 C px
Vector 123 Occ=0.000000D+00 E= 3.936825D+00
MO Center= 8.9D-01, -3.7D-01, 1.4D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.738954 3 C s 65 0.629876 3 C px
144 0.585783 9 H pz 53 -0.565056 2 C dxx
39 -0.559896 2 C s 10 -0.549191 1 C s
139 -0.551264 9 H s 14 -0.537008 1 C s
6 0.525616 1 C s 56 0.514067 2 C dyy
Vector 124 Occ=0.000000D+00 E= 3.938383D+00
MO Center= 6.4D-01, -4.4D-01, 6.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -0.947046 3 C s 14 0.934101 1 C s
43 -0.882052 2 C s 10 0.870318 1 C s
65 -0.851019 3 C px 139 0.848826 9 H s
39 0.709101 2 C s 143 0.625521 9 H py
54 0.575614 2 C dxy 53 0.567162 2 C dxx
Vector 125 Occ=0.000000D+00 E= 3.945802D+00
MO Center= -1.2D+00, 1.4D-02, -9.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.951286 1 C dxz 9 -0.757486 1 C pz
102 -0.721650 5 H px 92 0.672969 4 H px
99 -0.612397 5 H s 20 -0.558092 1 C dxz
97 -0.550421 4 H pz 89 0.514526 4 H s
105 0.472038 5 H px 107 -0.453409 5 H pz
Vector 126 Occ=0.000000D+00 E= 3.992965D+00
MO Center= 1.2D+00, -1.1D+00, 1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.897670 3 C dxz 78 0.890334 3 C dxz
134 0.764282 8 H pz 144 -0.743049 9 H pz
137 -0.677573 8 H pz 147 0.657467 9 H pz
86 -0.643073 3 C dyz 80 0.631165 3 C dyz
55 0.263347 2 C dxz 13 -0.156414 1 C pz
Vector 127 Occ=0.000000D+00 E= 4.018933D+00
MO Center= 8.0D-01, 2.6D-01, 6.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.852702 7 H pz 57 0.816792 2 C dyz
127 -0.790413 7 H pz 51 -0.730099 2 C dyz
144 -0.532244 9 H pz 147 0.492436 9 H pz
84 -0.469573 3 C dxz 134 -0.471031 8 H pz
42 0.450155 2 C pz 13 -0.415125 1 C pz
Vector 128 Occ=0.000000D+00 E= 4.046435D+00
MO Center= -6.3D-01, 2.6D-01, -7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.916850 1 C s 39 -3.302852 2 C s
68 2.142812 3 C s 72 -1.691958 3 C s
119 1.397660 7 H s 36 -1.389385 2 C px
139 -1.380303 9 H s 7 -1.288085 1 C px
11 -1.287791 1 C px 43 -1.261083 2 C s
Vector 129 Occ=0.000000D+00 E= 4.078374D+00
MO Center= -6.3D-01, 6.6D-02, -8.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.006270 3 C s 43 2.968848 2 C s
39 -1.624116 2 C s 45 -1.293834 2 C py
83 1.191721 3 C dxy 6 1.029827 1 C s
56 0.990212 2 C dyy 82 -0.933997 3 C dxx
53 -0.898187 2 C dxx 54 0.885012 2 C dxy
Vector 130 Occ=0.000000D+00 E= 4.111569D+00
MO Center= -1.4D+00, 7.6D-01, -2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.055545 1 C pz 114 0.936004 6 H pz
28 0.930403 1 C dyz 117 -0.913912 6 H pz
22 -0.592215 1 C dyz 9 -0.539609 1 C pz
20 0.508935 1 C dxz 103 -0.432125 5 H py
42 -0.419556 2 C pz 107 -0.414759 5 H pz
Vector 131 Occ=0.000000D+00 E= 4.122625D+00
MO Center= -4.4D-02, 4.6D-01, -4.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.454066 1 C s 40 2.344754 2 C px
72 2.231670 3 C s 119 -1.637436 7 H s
27 -1.585523 1 C dyy 43 -1.565884 2 C s
39 -1.537458 2 C s 109 1.407329 6 H s
35 1.375310 2 C s 54 -1.356111 2 C dxy
Vector 132 Occ=0.000000D+00 E= 4.161339D+00
MO Center= -5.4D-01, 1.5D-01, -1.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.843755 3 C dyy 129 1.838956 8 H s
53 1.709827 2 C dxx 12 1.326279 1 C py
54 -1.251090 2 C dxy 83 -1.141751 3 C dxy
119 1.135374 7 H s 64 -1.127756 3 C s
56 -1.086955 2 C dyy 40 -0.975991 2 C px
Vector 133 Occ=0.000000D+00 E= 4.237489D+00
MO Center= 1.9D-01, 4.6D-01, -1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.844040 3 C s 41 3.128881 2 C py
10 -2.888884 1 C s 39 -2.760838 2 C s
72 -2.343383 3 C s 40 -2.278035 2 C px
70 1.857544 3 C py 43 1.778258 2 C s
85 -1.400327 3 C dyy 64 -1.379629 3 C s
Vector 134 Occ=0.000000D+00 E= 4.292256D+00
MO Center= -5.3D-01, -4.0D-01, 1.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.317432 2 C s 68 -3.670461 3 C s
10 -3.109610 1 C s 72 2.071907 3 C s
35 -1.906331 2 C s 43 -1.902427 2 C s
119 1.815183 7 H s 56 -1.705915 2 C dyy
82 1.688961 3 C dxx 64 1.527495 3 C s
Vector 135 Occ=0.000000D+00 E= 4.441312D+00
MO Center= -6.4D-02, -4.7D-02, 5.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.115495 9 H s 39 2.921963 2 C s
43 -2.432439 2 C s 68 -2.429093 3 C s
82 -2.388189 3 C dxx 14 2.358984 1 C s
119 -1.993193 7 H s 54 1.686216 2 C dxy
129 1.659280 8 H s 145 -1.354887 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641692D+00
MO Center= 7.0D-01, -3.6D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.429273 1 C s 43 -3.672084 2 C s
68 2.555343 3 C s 129 -2.378495 8 H s
44 1.926875 2 C px 85 1.850502 3 C dyy
53 -1.834478 2 C dxx 35 -1.666200 2 C s
139 -1.663537 9 H s 6 1.449059 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903051D+00
MO Center= 7.3D-02, 3.0D-01, -1.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.007394 2 C dxx 139 1.754868 9 H s
6 -1.724279 1 C s 7 -1.645121 1 C px
14 -1.591212 1 C s 24 -1.484166 1 C dxx
36 -1.408684 2 C px 10 1.382879 1 C s
64 -1.313376 3 C s 82 -1.309645 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.047963D+00
MO Center= -1.4D+00, 4.8D-02, -1.4D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.376067 1 C pz 22 -1.149577 1 C dyz
20 -0.991853 1 C dxz 99 0.858559 5 H s
89 -0.844285 4 H s 94 0.714940 4 H pz
104 0.696213 5 H pz 100 -0.557277 5 H s
103 0.541389 5 H py 90 0.497155 4 H s
Vector 139 Occ=0.000000D+00 E= 5.085324D+00
MO Center= 3.4D-01, -6.2D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.609335 2 C s 73 1.826411 3 C px
119 1.744289 7 H s 44 -1.719625 2 C px
72 -1.695138 3 C s 14 -1.582071 1 C s
66 -1.319595 3 C py 45 -1.222294 2 C py
130 1.218999 8 H s 54 -1.056835 2 C dxy
Vector 140 Occ=0.000000D+00 E= 5.141962D+00
MO Center= -8.5D-01, 4.9D-01, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.976537 2 C dxy 72 -1.846496 3 C s
43 1.777642 2 C s 8 1.503941 1 C py
109 -1.121216 6 H s 44 1.040889 2 C px
66 0.905409 3 C py 113 0.905754 6 H py
74 -0.869854 3 C py 19 -0.815563 1 C dxy
Vector 141 Occ=0.000000D+00 E= 5.192184D+00
MO Center= 8.7D-01, -6.6D-03, 8.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.423177 2 C py 66 2.179838 3 C py
43 -2.062164 2 C s 83 -1.963460 3 C dxy
65 -1.824122 3 C px 54 1.638380 2 C dxy
35 -1.446584 2 C s 39 1.350854 2 C s
72 1.258762 3 C s 129 1.252368 8 H s
Vector 142 Occ=0.000000D+00 E= 8.651301D+00
MO Center= 6.9D-01, -2.0D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.321570 3 C s 39 4.628567 2 C s
35 4.478291 2 C s 43 -4.303082 2 C s
68 3.378886 3 C s 14 2.866073 1 C s
76 -2.277594 3 C dxx 79 -2.254081 3 C dyy
81 -2.259661 3 C dzz 47 -2.232435 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.815336D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.154410 1 C s 6 6.543062 1 C s
21 -3.147203 1 C dyy 23 -3.155154 1 C dzz
18 -3.116150 1 C dxx 43 -2.730135 2 C s
27 -2.538836 1 C dyy 29 -2.436160 1 C dzz
24 -2.414983 1 C dxx 14 1.892824 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954739D+00
MO Center= 6.0D-01, -1.5D-01, 7.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.876349 2 C s 68 -5.893864 3 C s
35 4.351791 2 C s 64 -4.275549 3 C s
72 3.248676 3 C s 43 -3.109959 2 C s
10 -2.731845 1 C s 50 -2.299008 2 C dyy
52 -2.287786 2 C dzz 47 -2.253247 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463739D+01
MO Center= 6.7D-01, -2.3D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.132502 2 C s 43 -5.152546 2 C s
64 4.904153 3 C s 68 4.478059 3 C s
35 3.579888 2 C s 14 3.448680 1 C s
60 -3.237375 3 C s 31 -2.939741 2 C s
53 -2.061997 2 C dxx 56 -2.038572 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.533036D+01
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.700661 1 C s 6 5.806888 1 C s
2 -4.466205 1 C s 27 -2.837941 1 C dyy
23 -2.742320 1 C dzz 21 -2.721857 1 C dyy
18 -2.691308 1 C dxx 24 -2.676592 1 C dxx
29 -2.619786 1 C dzz 1 2.507822 1 C s
Vector 147 Occ=0.000000D+00 E= 3.564270D+01
MO Center= 6.5D-01, -1.4D-01, 7.4D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.373418 2 C s 68 -7.002920 3 C s
43 -4.647229 2 C s 72 4.382985 3 C s
35 4.157644 2 C s 64 -3.805070 3 C s
31 -3.398741 2 C s 60 3.075831 3 C s
53 -2.414126 2 C dxx 58 -2.336476 2 C dzz
center of mass
--------------
x = 0.05166063 y = -0.00168171 z = 0.00496876
moments of inertia (a.u.)
------------------
69.392500481658 59.445832905022 -19.346783672696
59.445832905022 165.165863425838 9.848994070454
-19.346783672696 9.848994070454 218.243950303382
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.147541 -0.073770 -0.073770 -0.000000
1 0 1 0 0.063921 0.031960 0.031960 -0.000000
1 0 0 1 -0.013536 -0.006768 -0.006768 0.000000
2 2 0 0 -14.640132 -58.044197 -58.044197 101.448262
2 1 1 0 0.060997 17.729556 17.729556 -35.398114
2 1 0 1 0.183606 -5.974181 -5.974181 12.131968
2 0 2 0 -14.231813 -28.810302 -28.810302 43.388791
2 0 1 1 -0.149813 3.020330 3.020330 -6.190473
2 0 0 2 -16.368805 -11.753479 -11.753479 7.138154
Task times cpu: 17.3s wall: 17.4s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17386758 0.38324254 -0.14369800
2 C 6.0000 0.31653742 0.35328154 0.00550400
3 C 6.0000 1.05038342 -0.74286146 0.15710500
4 H 1.0000 -1.66669358 -0.07843046 0.71493600
5 H 1.0000 -1.48738458 -0.18188746 -1.02528000
6 H 1.0000 -1.54542158 1.40265954 -0.24480300
7 H 1.0000 0.81601442 1.31745954 -0.00531300
8 H 1.0000 0.60060042 -1.72824546 0.17640600
9 H 1.0000 2.12456542 -0.69353146 0.27058800
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8625578005
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22838
12 Bend 2 1 5 110.81267
13 Bend 2 1 6 111.53985
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 58.41781
24 Torsion 3 2 1 5 -60.00216
25 Torsion 3 2 1 6 179.48324
26 Torsion 4 1 2 7 -121.02415
27 Torsion 5 1 2 7 120.55587
28 Torsion 6 1 2 7 0.04127
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17386758 0.38324254 -0.14369800
C 0.31653742 0.35328154 0.00550400
C 1.05038342 -0.74286146 0.15710500
H -1.66669358 -0.07843046 0.71493600
H -1.48738458 -0.18188746 -1.02528000
H -1.54542158 1.40265954 -0.24480300
H 0.81601442 1.31745954 -0.00531300
H 0.60060042 -1.72824546 0.17640600
H 2.12456542 -0.69353146 0.27058800
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 638.4
Time prior to 1st pass: 638.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9482541732 -1.89D+02 4.36D-04 8.12D-03 642.7
d= 0,ls=0.0,diis 2 -117.9497959642 -1.54D-03 6.02D-05 5.57D-05 647.1
d= 0,ls=0.0,diis 3 -117.9498122654 -1.63D-05 1.26D-05 2.40D-06 651.2
d= 0,ls=0.0,diis 4 -117.9498120965 1.69D-07 6.41D-06 3.97D-06 655.4
Total DFT energy = -117.949812096498
One electron energy = -297.147524026012
Coulomb energy = 126.845258465677
Exchange-Corr. energy = -18.510104336652
Nuclear repulsion energy = 70.862557800489
Numeric. integr. density = 24.000001591946
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017826D+01
MO Center= 3.2D-01, 3.5D-01, 5.6D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564829 2 C s 31 0.452879 2 C s
39 0.069420 2 C s 43 -0.047700 2 C s
35 0.029956 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016848D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565124 1 C s 2 0.452962 1 C s
10 0.059904 1 C s 6 0.034933 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016235D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452935 3 C s
68 0.058544 3 C s 64 0.036540 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907440D-01
MO Center= 7.9D-02, 6.1D-02, 3.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343480 2 C s 64 0.256551 3 C s
6 0.254424 1 C s 39 0.137505 2 C s
31 -0.128601 2 C s 60 -0.096648 3 C s
68 0.096640 3 C s 2 -0.093533 1 C s
30 -0.086603 2 C s 10 0.083636 1 C s
Vector 5 Occ=2.000000D+00 E=-6.893525D-01
MO Center= -2.6D-01, 3.3D-03, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340814 1 C s 64 -0.308027 3 C s
10 0.150101 1 C s 2 -0.126059 1 C s
68 -0.114904 3 C s 36 -0.111787 2 C px
60 0.110623 3 C s 109 0.087880 6 H s
1 -0.084108 1 C s 32 -0.080085 2 C px
Vector 6 Occ=2.000000D+00 E=-5.571935D-01
MO Center= 3.8D-01, -7.2D-02, 4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301598 2 C s 64 -0.233393 3 C s
119 0.137914 7 H s 39 0.134162 2 C s
6 -0.129172 1 C s 129 -0.116291 8 H s
66 0.115215 3 C py 118 0.114415 7 H s
68 -0.108513 3 C s 31 -0.101820 2 C s
Vector 7 Occ=2.000000D+00 E=-4.707567D-01
MO Center= 4.5D-01, 1.7D-02, 4.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204265 3 C px 139 0.172831 9 H s
37 0.162124 2 C py 61 0.150558 3 C px
109 0.126280 6 H s 8 0.125304 1 C py
138 0.124490 9 H s 119 0.120320 7 H s
33 0.119470 2 C py 69 0.095081 3 C px
Vector 8 Occ=2.000000D+00 E=-4.283091D-01
MO Center= 5.7D-03, -3.3D-01, 3.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222771 3 C py 129 -0.183706 8 H s
36 0.171213 2 C px 62 0.163622 3 C py
7 -0.155831 1 C px 128 -0.126026 8 H s
32 0.120310 2 C px 8 -0.118522 1 C py
37 -0.115926 2 C py 70 0.112932 3 C py
Vector 9 Occ=2.000000D+00 E=-4.167305D-01
MO Center= -1.2D+00, 1.5D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275350 1 C pz 99 -0.198280 5 H s
5 0.196488 1 C pz 89 0.192957 4 H s
13 0.168363 1 C pz 98 -0.139079 5 H s
88 0.135163 4 H s 38 0.107431 2 C pz
100 -0.085873 5 H s 90 0.084196 4 H s
Vector 10 Occ=2.000000D+00 E=-3.775290D-01
MO Center= -4.8D-01, 3.7D-01, -7.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.218036 1 C py 109 0.215732 6 H s
65 -0.158616 3 C px 4 0.155796 1 C py
108 0.156107 6 H s 12 0.147084 1 C py
37 -0.125613 2 C py 139 -0.122189 9 H s
61 -0.116394 3 C px 110 0.114779 6 H s
Vector 11 Occ=2.000000D+00 E=-3.477533D-01
MO Center= 3.0D-01, 4.5D-03, 3.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.185458 7 H s 7 0.171641 1 C px
36 -0.163711 2 C px 129 -0.143239 8 H s
37 -0.134037 2 C py 118 -0.133580 7 H s
139 0.133254 9 H s 3 0.118323 1 C px
66 0.114349 3 C py 32 -0.112773 2 C px
Vector 12 Occ=2.000000D+00 E=-2.609788D-01
MO Center= 5.2D-01, -2.2D-01, 6.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275140 3 C pz 38 0.252695 2 C pz
71 0.235673 3 C pz 42 0.215065 2 C pz
63 0.183007 3 C pz 34 0.167362 2 C pz
99 0.088682 5 H s 9 -0.087087 1 C pz
89 -0.087101 4 H s 100 0.071912 5 H s
Vector 13 Occ=0.000000D+00 E=-7.253827D-03
MO Center= 4.0D-01, -3.6D-01, 9.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.752972 4 H s 101 -0.684516 5 H s
75 0.657913 3 C pz 46 -0.639198 2 C pz
42 -0.382934 2 C pz 71 0.345714 3 C pz
90 0.270548 4 H s 38 -0.258740 2 C pz
100 -0.247137 5 H s 17 -0.230116 1 C pz
Vector 14 Occ=0.000000D+00 E=-4.466261D-03
MO Center= -6.2D-01, 4.2D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.838362 1 C s 43 -3.855844 2 C s
72 2.715726 3 C s 44 1.660074 2 C px
121 -1.408350 7 H s 131 -1.123719 8 H s
45 1.112126 2 C py 111 -1.065429 6 H s
101 -1.000088 5 H s 91 -0.947417 4 H s
Vector 15 Occ=0.000000D+00 E= 1.502686D-02
MO Center= 4.7D-01, 5.0D-01, 1.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.414650 1 C s 121 2.727102 7 H s
72 -2.342565 3 C s 141 1.501339 9 H s
43 -1.473443 2 C s 45 -1.473708 2 C py
101 -1.229694 5 H s 91 -1.219095 4 H s
131 -0.662887 8 H s 111 -0.505873 6 H s
Vector 16 Occ=0.000000D+00 E= 1.712202D-02
MO Center= 4.6D-01, -5.6D-01, 9.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.159359 8 H s 72 -1.936147 3 C s
111 -1.940019 6 H s 141 1.679482 9 H s
121 -1.110584 7 H s 43 1.083157 2 C s
16 0.595561 1 C py 74 0.578124 3 C py
15 -0.500848 1 C px 45 0.461153 2 C py
Vector 17 Occ=0.000000D+00 E= 4.047819D-02
MO Center= -1.5D+00, -2.8D-01, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.245454 5 H s 91 3.213195 4 H s
17 -1.254695 1 C pz 46 0.772705 2 C pz
75 -0.383534 3 C pz 43 0.348012 2 C s
100 0.297619 5 H s 90 -0.295304 4 H s
72 -0.283353 3 C s 13 0.159732 1 C pz
Vector 18 Occ=0.000000D+00 E= 4.561264D-02
MO Center= 8.8D-01, -4.4D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.122496 9 H s 43 5.654167 2 C s
131 -5.191620 8 H s 121 -4.801011 7 H s
73 -3.644496 3 C px 44 3.499599 2 C px
74 -3.166098 3 C py 72 -3.089593 3 C s
45 1.734941 2 C py 111 1.057167 6 H s
Vector 19 Occ=0.000000D+00 E= 5.015825D-02
MO Center= -8.3D-01, 2.8D-01, -7.5D-02, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.742378 2 C s 72 -6.510203 3 C s
111 4.879416 6 H s 131 3.235446 8 H s
14 -3.009758 1 C s 91 -2.570915 4 H s
73 2.534511 3 C px 101 -2.488317 5 H s
16 -2.075881 1 C py 141 -1.472488 9 H s
Vector 20 Occ=0.000000D+00 E= 7.952008D-02
MO Center= -8.3D-01, -1.9D-01, -4.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.308918 3 C s 43 -7.240919 2 C s
45 4.047993 2 C py 16 -2.737211 1 C py
74 2.630642 3 C py 44 -2.248140 2 C px
15 -2.088328 1 C px 14 -1.854845 1 C s
131 1.464827 8 H s 101 -1.408967 5 H s
Vector 21 Occ=0.000000D+00 E= 8.759236D-02
MO Center= 5.5D-01, -2.6D-01, 5.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.996180 4 H s 101 -1.949600 5 H s
75 -0.890079 3 C pz 46 -0.687874 2 C pz
17 -0.373560 1 C pz 71 0.359574 3 C pz
43 0.288584 2 C s 72 -0.234681 3 C s
42 0.223023 2 C pz 90 0.188373 4 H s
Vector 22 Occ=0.000000D+00 E= 9.160106D-02
MO Center= 8.5D-03, 8.6D-02, -1.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.303855 2 C s 14 -18.245707 1 C s
72 -17.527977 3 C s 45 -8.157999 2 C py
121 7.348689 7 H s 73 6.374435 3 C px
44 -5.927953 2 C px 15 -5.695858 1 C px
141 -4.052433 9 H s 131 3.282839 8 H s
Vector 23 Occ=0.000000D+00 E= 1.117034D-01
MO Center= -7.7D-01, 5.7D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -4.126271 4 H s 101 4.013672 5 H s
17 3.761459 1 C pz 100 0.832029 5 H s
72 -0.814388 3 C s 90 -0.818229 4 H s
75 -0.671561 3 C pz 43 0.612289 2 C s
15 -0.521818 1 C px 45 -0.514623 2 C py
Vector 24 Occ=0.000000D+00 E= 1.131431D-01
MO Center= 3.2D-01, 4.9D-01, 3.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.525375 3 C s 45 4.813404 2 C py
44 -3.759833 2 C px 43 -3.040399 2 C s
131 -2.150435 8 H s 16 -2.037061 1 C py
68 1.434521 3 C s 14 -1.332813 1 C s
10 -1.205367 1 C s 121 -0.795168 7 H s
Vector 25 Occ=0.000000D+00 E= 1.237581D-01
MO Center= -9.3D-01, 3.8D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.019923 1 C s 111 -3.626470 6 H s
141 -2.754991 9 H s 101 -2.644404 5 H s
91 -2.602653 4 H s 44 2.377590 2 C px
72 1.962836 3 C s 15 -1.384465 1 C px
68 -1.368039 3 C s 39 -1.324216 2 C s
Vector 26 Occ=0.000000D+00 E= 1.361375D-01
MO Center= 4.3D-01, 7.0D-01, -3.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.441730 1 C s 72 -9.453669 3 C s
121 6.350745 7 H s 45 -5.579199 2 C py
43 -2.969545 2 C s 101 -2.210817 5 H s
91 -2.198161 4 H s 74 -2.055652 3 C py
141 1.898999 9 H s 44 1.736176 2 C px
Vector 27 Occ=0.000000D+00 E= 1.392961D-01
MO Center= 4.0D-01, 2.0D-01, -1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 5.146827 1 C pz 46 -4.468143 2 C pz
91 -3.730702 4 H s 101 3.723444 5 H s
75 2.703593 3 C pz 90 -1.297000 4 H s
100 1.219327 5 H s 44 0.738814 2 C px
131 -0.728262 8 H s 111 0.674628 6 H s
Vector 28 Occ=0.000000D+00 E= 1.397901D-01
MO Center= 4.1D-01, -5.2D-01, 1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.415813 1 C s 72 -9.505757 3 C s
111 -4.686784 6 H s 141 4.435677 9 H s
43 -4.137112 2 C s 44 4.049934 2 C px
16 3.728982 1 C py 131 3.437915 8 H s
73 -2.936219 3 C px 68 2.168458 3 C s
Vector 29 Occ=0.000000D+00 E= 1.433816D-01
MO Center= 4.7D-01, -6.4D-01, 9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.647728 1 C s 72 -26.909700 3 C s
44 20.122958 2 C px 74 -11.599771 3 C py
15 9.852624 1 C px 131 -7.133770 8 H s
45 -5.706836 2 C py 91 2.790692 4 H s
46 2.639345 2 C pz 101 2.490128 5 H s
Vector 30 Occ=0.000000D+00 E= 1.589591D-01
MO Center= 1.1D+00, -6.3D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.818788 3 C px 141 -10.283276 9 H s
131 9.344174 8 H s 14 7.678065 1 C s
45 -6.705895 2 C py 121 6.471089 7 H s
72 -6.368305 3 C s 74 5.129374 3 C py
43 -5.028530 2 C s 44 -4.248635 2 C px
Vector 31 Occ=0.000000D+00 E= 1.709250D-01
MO Center= -2.0D-01, 3.7D-01, -5.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.524131 2 C s 72 -27.364376 3 C s
111 6.820892 6 H s 121 -5.759408 7 H s
44 5.618923 2 C px 74 -5.306381 3 C py
16 -4.378079 1 C py 73 3.807792 3 C px
101 -2.773261 5 H s 91 -2.619918 4 H s
Vector 32 Occ=0.000000D+00 E= 1.897237D-01
MO Center= -1.6D+00, -3.7D-01, -1.3D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.840828 4 H s 101 -3.818774 5 H s
43 2.485798 2 C s 72 -2.390372 3 C s
90 -2.239534 4 H s 100 2.174926 5 H s
17 -1.908794 1 C pz 13 1.868054 1 C pz
45 -0.815950 2 C py 46 0.752183 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.967626D-01
MO Center= 2.3D-01, 5.6D-02, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 39.790500 3 C s 43 -33.342342 2 C s
45 13.363215 2 C py 74 9.228207 3 C py
44 -7.249856 2 C px 73 -5.229630 3 C px
121 -3.761049 7 H s 68 -3.096449 3 C s
39 2.974336 2 C s 111 -2.851159 6 H s
Vector 34 Occ=0.000000D+00 E= 2.139218D-01
MO Center= 6.9D-01, -2.2D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.587189 2 C s 14 -33.020058 1 C s
72 -29.354793 3 C s 44 -10.857077 2 C px
45 -9.531715 2 C py 15 -9.316739 1 C px
121 5.023107 7 H s 73 4.421745 3 C px
140 3.432844 9 H s 39 -3.351643 2 C s
Vector 35 Occ=0.000000D+00 E= 2.254385D-01
MO Center= -2.9D-01, 4.0D-01, -6.0D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.582093 2 C s 72 -21.581273 3 C s
73 8.128024 3 C px 45 -4.531783 2 C py
141 -3.969908 9 H s 16 -2.866530 1 C py
110 2.819673 6 H s 74 -2.804890 3 C py
120 -2.734675 7 H s 131 2.032483 8 H s
Vector 36 Occ=0.000000D+00 E= 2.573085D-01
MO Center= -4.8D-01, 1.3D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.912903 1 C s 44 16.056017 2 C px
43 -15.084685 2 C s 15 8.078418 1 C px
74 -6.418607 3 C py 121 -6.369337 7 H s
72 -6.274454 3 C s 73 -6.059696 3 C px
131 -5.986293 8 H s 141 4.959755 9 H s
Vector 37 Occ=0.000000D+00 E= 3.038975D-01
MO Center= -9.3D-01, 3.3D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.649021 1 C s 43 -17.833429 2 C s
10 7.435094 1 C s 73 6.574706 3 C px
121 6.226182 7 H s 45 -5.981200 2 C py
39 -5.786342 2 C s 141 -5.429971 9 H s
100 -5.155704 5 H s 90 -5.128998 4 H s
Vector 38 Occ=0.000000D+00 E= 3.463778D-01
MO Center= 2.7D-01, -1.3D-01, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.858576 1 C s 44 15.142819 2 C px
43 -12.262872 2 C s 73 -11.052566 3 C px
74 -7.895459 3 C py 131 -7.915185 8 H s
45 6.715505 2 C py 141 6.428660 9 H s
10 6.100149 1 C s 121 -5.950294 7 H s
Vector 39 Occ=0.000000D+00 E= 3.569249D-01
MO Center= 4.0D-01, -6.2D-01, 8.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.260588 3 C s 43 -11.416600 2 C s
68 -9.148777 3 C s 39 7.833026 2 C s
45 4.839369 2 C py 44 -4.753646 2 C px
74 4.382621 3 C py 41 -4.317555 2 C py
73 -4.152046 3 C px 70 -4.109084 3 C py
Vector 40 Occ=0.000000D+00 E= 4.202120D-01
MO Center= 3.9D-01, 5.0D-01, 4.0D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.310000 3 C s 43 -7.955385 2 C s
45 6.898562 2 C py 73 -6.065225 3 C px
68 5.899696 3 C s 141 4.443899 9 H s
121 -3.829673 7 H s 10 -3.714734 1 C s
131 -2.866940 8 H s 64 -2.694003 3 C s
Vector 41 Occ=0.000000D+00 E= 4.333925D-01
MO Center= 2.0D-02, -9.6D-02, 5.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.587218 2 C s 14 -8.358254 1 C s
39 -6.818207 2 C s 72 -4.739299 3 C s
68 -3.772720 3 C s 35 3.028603 2 C s
15 -2.454261 1 C px 121 -1.971495 7 H s
56 1.801669 2 C dyy 53 1.772952 2 C dxx
Vector 42 Occ=0.000000D+00 E= 4.390321D-01
MO Center= -8.1D-01, 1.9D-01, -1.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.558198 3 C s 43 -6.458461 2 C s
45 3.086751 2 C py 10 2.623014 1 C s
17 -2.592750 1 C pz 90 2.209586 4 H s
74 1.696104 3 C py 121 -1.634146 7 H s
100 -1.574652 5 H s 91 1.418922 4 H s
Vector 43 Occ=0.000000D+00 E= 4.415717D-01
MO Center= -4.4D-01, 1.9D-01, -4.5D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.273336 2 C s 72 -19.763539 3 C s
45 -7.697657 2 C py 14 -5.971565 1 C s
10 -5.838347 1 C s 74 -4.367119 3 C py
121 3.441428 7 H s 110 3.069500 6 H s
73 2.555099 3 C px 120 2.500671 7 H s
Vector 44 Occ=0.000000D+00 E= 4.691879D-01
MO Center= -6.9D-01, 2.8D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.026655 1 C pz 91 -1.638742 4 H s
101 1.542056 5 H s 43 1.236704 2 C s
13 -1.089120 1 C pz 72 -0.787602 3 C s
14 -0.771930 1 C s 89 0.619467 4 H s
99 -0.604008 5 H s 90 -0.573443 4 H s
Vector 45 Occ=0.000000D+00 E= 4.980342D-01
MO Center= 5.6D-01, -7.2D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.831532 3 C s 43 -11.847846 2 C s
45 5.281188 2 C py 14 4.453155 1 C s
68 -4.155157 3 C s 10 3.916199 1 C s
16 -2.902016 1 C py 140 -2.910254 9 H s
131 -2.450177 8 H s 141 -2.078387 9 H s
Vector 46 Occ=0.000000D+00 E= 5.341680D-01
MO Center= 7.7D-01, -1.8D-02, 7.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.620380 1 C pz 42 -1.095215 2 C pz
17 -0.896874 1 C pz 46 0.889337 2 C pz
71 -0.833038 3 C pz 100 0.605375 5 H s
90 -0.594085 4 H s 89 -0.535323 4 H s
99 0.537570 5 H s 28 -0.520074 1 C dyz
Vector 47 Occ=0.000000D+00 E= 5.362659D-01
MO Center= 2.0D-01, -1.1D-01, 3.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.317480 2 C s 14 -11.621091 1 C s
10 -9.333474 1 C s 72 -7.949127 3 C s
120 -3.655505 7 H s 130 3.121926 8 H s
121 -3.095237 7 H s 6 2.771059 1 C s
39 2.593055 2 C s 111 2.228359 6 H s
Vector 48 Occ=0.000000D+00 E= 5.485179D-01
MO Center= 9.1D-01, -7.3D-01, 1.5D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.443828 3 C s 72 -10.952764 3 C s
43 5.786140 2 C s 14 4.494849 1 C s
64 -4.019929 3 C s 39 -3.223549 2 C s
140 -2.975847 9 H s 44 2.464960 2 C px
85 -2.268844 3 C dyy 87 -2.076207 3 C dzz
Vector 49 Occ=0.000000D+00 E= 5.568970D-01
MO Center= -1.7D+00, 5.8D-03, -1.6D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 16.284099 1 C s 43 -7.716497 2 C s
14 5.940268 1 C s 6 -5.178158 1 C s
90 -3.467271 4 H s 100 -3.417444 5 H s
24 -3.145622 1 C dxx 72 3.094511 3 C s
27 -2.799666 1 C dyy 44 2.736146 2 C px
Vector 50 Occ=0.000000D+00 E= 5.583720D-01
MO Center= 8.4D-01, 4.7D-01, 5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.434735 2 C s 39 -11.212835 2 C s
72 -9.273742 3 C s 68 3.958009 3 C s
35 3.036792 2 C s 120 2.899169 7 H s
14 -2.623432 1 C s 131 2.589927 8 H s
73 2.527252 3 C px 69 -2.176883 3 C px
Vector 51 Occ=0.000000D+00 E= 5.711520D-01
MO Center= -8.5D-01, 7.8D-01, -1.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.125985 1 C s 68 7.413488 3 C s
43 -5.786433 2 C s 44 5.644481 2 C px
10 5.478089 1 C s 110 -4.020875 6 H s
39 -3.782172 2 C s 12 3.442750 1 C py
111 3.306458 6 H s 15 2.638392 1 C px
Vector 52 Occ=0.000000D+00 E= 5.725908D-01
MO Center= -1.0D+00, -1.1D-01, -1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.651648 1 C pz 91 3.006874 4 H s
101 -2.816154 5 H s 100 2.425967 5 H s
90 -2.408118 4 H s 17 -1.769583 1 C pz
14 -1.336337 1 C s 89 -1.106179 4 H s
28 -1.045360 1 C dyz 99 1.015203 5 H s
Vector 53 Occ=0.000000D+00 E= 6.007058D-01
MO Center= 6.8D-01, -2.4D-01, 6.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.021051 2 C pz 46 -1.845037 2 C pz
71 -1.790193 3 C pz 75 1.377330 3 C pz
17 1.128443 1 C pz 43 0.871682 2 C s
91 -0.789106 4 H s 101 0.683415 5 H s
13 -0.644786 1 C pz 38 -0.626068 2 C pz
Vector 54 Occ=0.000000D+00 E= 6.070448D-01
MO Center= -3.1D-01, 2.1D-01, -3.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -18.021027 2 C s 39 17.020290 2 C s
10 -14.094695 1 C s 72 10.573653 3 C s
44 6.059961 2 C px 14 5.727966 1 C s
45 4.523533 2 C py 35 -4.327075 2 C s
40 -4.341273 2 C px 11 -3.984327 1 C px
Vector 55 Occ=0.000000D+00 E= 6.301793D-01
MO Center= 5.2D-01, -4.1D-01, 7.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.633236 1 C pz 101 -0.893066 5 H s
91 0.880288 4 H s 100 0.717585 5 H s
90 -0.694126 4 H s 17 -0.647299 1 C pz
89 -0.576992 4 H s 99 0.575123 5 H s
137 -0.507340 8 H pz 28 -0.478088 1 C dyz
Vector 56 Occ=0.000000D+00 E= 6.856186D-01
MO Center= 5.7D-01, -2.8D-02, 6.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.387168 3 C px 44 -6.579858 2 C px
10 -6.396926 1 C s 45 -6.251759 2 C py
120 5.845644 7 H s 140 -4.995987 9 H s
130 4.934759 8 H s 141 -4.894792 9 H s
121 4.842872 7 H s 40 -4.777098 2 C px
Vector 57 Occ=0.000000D+00 E= 6.883565D-01
MO Center= -6.0D-01, 2.0D-01, -7.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.710564 1 C s 43 -22.357174 2 C s
44 10.169595 2 C px 39 7.967656 2 C s
15 5.236421 1 C px 72 4.481350 3 C s
73 -4.318234 3 C px 10 -3.492299 1 C s
45 3.450278 2 C py 130 -3.264046 8 H s
Vector 58 Occ=0.000000D+00 E= 6.984100D-01
MO Center= 4.5D-01, -1.0D-01, 3.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.230042 1 C s 43 -0.857733 2 C s
42 -0.621255 2 C pz 13 0.530798 1 C pz
86 -0.493047 3 C dyz 71 -0.483153 3 C pz
26 0.479638 1 C dxz 147 0.376495 9 H pz
127 0.363255 7 H pz 90 -0.355561 4 H s
Vector 59 Occ=0.000000D+00 E= 7.185583D-01
MO Center= 7.6D-01, -2.5D-01, 9.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.187695 3 C s 43 -17.305081 2 C s
68 -14.714603 3 C s 39 12.749871 2 C s
44 -6.506797 2 C px 14 -6.385169 1 C s
74 6.227587 3 C py 70 -6.095053 3 C py
41 -5.663907 2 C py 45 5.435747 2 C py
Vector 60 Occ=0.000000D+00 E= 7.750798D-01
MO Center= 2.2D-01, -1.2D-01, 4.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.698756 2 C px 69 -3.115934 3 C px
43 -2.831402 2 C s 70 -2.476163 3 C py
139 2.137033 9 H s 44 -2.099570 2 C px
72 2.062281 3 C s 141 -2.029422 9 H s
14 1.915135 1 C s 73 1.895056 3 C px
Vector 61 Occ=0.000000D+00 E= 8.553906D-01
MO Center= -1.4D+00, 4.0D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 0.747790 6 H pz 96 -0.652094 4 H py
106 0.621943 5 H py 42 -0.526441 2 C pz
86 0.365042 3 C dyz 107 -0.352387 5 H pz
84 -0.315271 3 C dxz 127 0.306541 7 H pz
13 0.230721 1 C pz 97 -0.230674 4 H pz
Vector 62 Occ=0.000000D+00 E= 8.777193D-01
MO Center= -7.5D-02, 4.3D-01, -2.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.145799 1 C s 68 -4.979759 3 C s
41 -4.585631 2 C py 72 4.400206 3 C s
14 -3.095866 1 C s 45 2.236566 2 C py
6 -2.063778 1 C s 119 1.900572 7 H s
121 -1.573219 7 H s 27 -1.529726 1 C dyy
Vector 63 Occ=0.000000D+00 E= 9.069606D-01
MO Center= 1.0D+00, -1.0D+00, 1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.663514 3 C px 73 -2.446080 3 C px
14 -2.064606 1 C s 70 2.055223 3 C py
141 1.869283 9 H s 39 -1.853204 2 C s
131 -1.615947 8 H s 129 1.569954 8 H s
139 -1.430128 9 H s 72 1.288913 3 C s
Vector 64 Occ=0.000000D+00 E= 9.208631D-01
MO Center= -5.3D-01, 3.1D-01, -8.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.291007 2 C pz 127 -0.755257 7 H pz
13 -0.679210 1 C pz 105 0.576590 5 H px
55 -0.544912 2 C dxz 86 -0.542254 3 C dyz
89 0.524749 4 H s 95 -0.498264 4 H px
17 0.493877 1 C pz 99 -0.493349 5 H s
Vector 65 Occ=0.000000D+00 E= 9.262248D-01
MO Center= -1.8D-01, 4.1D-02, -2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.150899 2 C s 10 -7.274493 1 C s
41 -5.398684 2 C py 14 5.360661 1 C s
68 -5.132664 3 C s 69 3.884942 3 C px
43 -3.760298 2 C s 40 -3.722524 2 C px
35 -3.241437 2 C s 11 -3.125703 1 C px
Vector 66 Occ=0.000000D+00 E= 9.900322D-01
MO Center= 6.7D-01, -3.7D-01, 9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
71 1.244079 3 C pz 28 1.229298 1 C dyz
147 -1.157901 9 H pz 99 -0.826074 5 H s
89 0.806417 4 H s 26 0.765216 1 C dxz
57 0.722952 2 C dyz 42 -0.704314 2 C pz
84 0.680567 3 C dxz 137 -0.435220 8 H pz
Vector 67 Occ=0.000000D+00 E= 1.019093D+00
MO Center= 6.0D-01, -4.3D-01, 8.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.197047 8 H pz 71 -1.026113 3 C pz
127 -0.918506 7 H pz 55 0.908955 2 C dxz
42 0.857489 2 C pz 86 0.789197 3 C dyz
84 0.715849 3 C dxz 28 0.403100 1 C dyz
13 -0.384166 1 C pz 57 0.324977 2 C dyz
Vector 68 Occ=0.000000D+00 E= 1.024912D+00
MO Center= 8.7D-02, 1.4D-01, 5.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.654958 3 C s 10 6.359746 1 C s
40 5.350552 2 C px 43 -3.987291 2 C s
68 -2.857408 3 C s 41 -2.304878 2 C py
45 2.152205 2 C py 109 -2.069788 6 H s
12 1.932575 1 C py 11 1.754712 1 C px
Vector 69 Occ=0.000000D+00 E= 1.082595D+00
MO Center= -3.0D-01, 2.0D-02, -3.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.192611 2 C s 68 -7.407326 3 C s
14 -5.820925 1 C s 72 -5.087426 3 C s
70 -2.761803 3 C py 45 -2.527737 2 C py
35 2.310725 2 C s 40 1.966150 2 C px
44 -1.974047 2 C px 69 1.931645 3 C px
Vector 70 Occ=0.000000D+00 E= 1.127498D+00
MO Center= -5.0D-02, 5.5D-02, -4.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.577521 1 C pz 86 2.050063 3 C dyz
42 -1.992852 2 C pz 84 -1.061062 3 C dxz
71 0.951875 3 C pz 117 -0.881528 6 H pz
57 0.837716 2 C dyz 100 0.800623 5 H s
90 -0.793912 4 H s 26 0.784083 1 C dxz
Vector 71 Occ=0.000000D+00 E= 1.143796D+00
MO Center= 2.0D-01, 7.8D-02, 1.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.558713 3 C s 43 5.164833 2 C s
64 3.574209 3 C s 40 -3.425144 2 C px
45 -3.206361 2 C py 10 -3.109245 1 C s
68 -2.799452 3 C s 82 2.579556 3 C dxx
87 2.239698 3 C dzz 41 1.990009 2 C py
Vector 72 Occ=0.000000D+00 E= 1.163968D+00
MO Center= -6.6D-01, 1.1D-01, -6.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.412924 1 C pz 99 2.105758 5 H s
89 -2.056512 4 H s 17 -1.705293 1 C pz
28 -1.599412 1 C dyz 101 -1.296121 5 H s
91 1.277019 4 H s 84 1.207552 3 C dxz
26 -0.929638 1 C dxz 55 0.893677 2 C dxz
Vector 73 Occ=0.000000D+00 E= 1.170646D+00
MO Center= -8.3D-01, 6.9D-02, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.466283 1 C s 12 -3.872433 1 C py
41 3.820248 2 C py 68 3.306141 3 C s
43 -3.261243 2 C s 39 -3.058904 2 C s
10 2.900356 1 C s 44 2.248731 2 C px
69 -1.926232 3 C px 109 1.577844 6 H s
Vector 74 Occ=0.000000D+00 E= 1.216285D+00
MO Center= -5.3D-01, 7.5D-02, -6.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.605056 3 C s 10 8.295846 1 C s
72 5.639415 3 C s 43 -4.906374 2 C s
11 4.364780 1 C px 64 3.978499 3 C s
35 -2.846283 2 C s 6 -2.696006 1 C s
85 2.680423 3 C dyy 82 2.649803 3 C dxx
Vector 75 Occ=0.000000D+00 E= 1.247398D+00
MO Center= 8.6D-02, -2.1D-02, 1.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.275269 3 C s 10 -4.563025 1 C s
14 3.825184 1 C s 43 -3.187032 2 C s
35 -3.132024 2 C s 70 3.113910 3 C py
41 2.343521 2 C py 53 -2.289481 2 C dxx
40 -2.269858 2 C px 6 2.093277 1 C s
Vector 76 Occ=0.000000D+00 E= 1.283764D+00
MO Center= -2.7D-01, 3.9D-02, -3.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.000250 1 C dxz 84 1.811345 3 C dxz
57 -1.558023 2 C dyz 28 -1.470335 1 C dyz
117 0.879178 6 H pz 95 -0.708514 4 H px
105 0.708035 5 H px 147 -0.680503 9 H pz
127 0.584307 7 H pz 137 0.532368 8 H pz
Vector 77 Occ=0.000000D+00 E= 1.301150D+00
MO Center= 3.5D-01, -2.5D-01, 4.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.925298 1 C s 68 -8.777329 3 C s
72 7.915958 3 C s 43 -6.914234 2 C s
40 5.872571 2 C px 70 -4.518837 3 C py
39 4.404163 2 C s 11 3.074880 1 C px
41 -2.969214 2 C py 73 -2.289652 3 C px
Vector 78 Occ=0.000000D+00 E= 1.340685D+00
MO Center= 3.8D-02, 4.6D-01, -2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.312691 1 C s 39 -7.482340 2 C s
40 4.572258 2 C px 43 3.766729 2 C s
27 -3.045346 1 C dyy 68 -2.837822 3 C s
6 -2.807206 1 C s 14 -2.599771 1 C s
72 -2.346251 3 C s 11 2.275268 1 C px
Vector 79 Occ=0.000000D+00 E= 1.355343D+00
MO Center= -4.5D-01, -8.2D-03, -3.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.504086 1 C pz 55 2.122721 2 C dxz
86 -1.981993 3 C dyz 57 -1.798616 2 C dyz
90 -1.694099 4 H s 100 1.570312 5 H s
9 1.034920 1 C pz 89 -0.890545 4 H s
99 0.874851 5 H s 106 0.757490 5 H py
Vector 80 Occ=0.000000D+00 E= 1.367401D+00
MO Center= -3.2D-01, 2.8D-01, -6.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.686997 3 C s 43 11.317462 2 C s
68 10.914025 3 C s 39 -6.378859 2 C s
64 -3.661833 3 C s 45 -2.665472 2 C py
87 -2.652548 3 C dzz 82 -2.520420 3 C dxx
70 2.430596 3 C py 85 -2.417369 3 C dyy
Vector 81 Occ=0.000000D+00 E= 1.390261D+00
MO Center= -5.3D-01, 3.1D-01, -7.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.881995 2 C s 43 -8.211598 2 C s
68 -4.938773 3 C s 72 4.260026 3 C s
24 -3.684063 1 C dxx 6 -3.565625 1 C s
35 -3.189469 2 C s 40 -3.013229 2 C px
58 -2.753505 2 C dzz 56 -2.687140 2 C dyy
Vector 82 Occ=0.000000D+00 E= 1.435150D+00
MO Center= -2.1D-02, 2.9D-01, -1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.270517 2 C s 43 -6.764410 2 C s
72 4.716190 3 C s 12 3.140847 1 C py
109 -3.041784 6 H s 129 2.465403 8 H s
110 -1.884408 6 H s 25 -1.748484 1 C dxy
69 1.756312 3 C px 83 -1.713038 3 C dxy
Vector 83 Occ=0.000000D+00 E= 1.447258D+00
MO Center= -7.7D-01, 4.6D-01, -1.1D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.355487 1 C dyz 99 -3.107463 5 H s
89 2.970743 4 H s 13 -2.486053 1 C pz
57 -2.460824 2 C dyz 9 -1.511381 1 C pz
107 -1.436011 5 H pz 91 -1.401341 4 H s
101 1.371062 5 H s 84 1.307150 3 C dxz
Vector 84 Occ=0.000000D+00 E= 1.458157D+00
MO Center= 5.5D-01, -7.5D-02, 6.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.015484 2 C s 43 -4.562930 2 C s
44 -4.444003 2 C px 41 -4.310708 2 C py
10 -4.059954 1 C s 72 3.952083 3 C s
69 3.509593 3 C px 74 3.368747 3 C py
68 -3.110323 3 C s 140 -2.991630 9 H s
Vector 85 Occ=0.000000D+00 E= 1.488477D+00
MO Center= 3.7D-01, -1.8D-01, 5.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.885847 2 C s 68 -10.381178 3 C s
10 -9.217001 1 C s 72 6.215268 3 C s
43 -4.653914 2 C s 6 4.399752 1 C s
85 4.214335 3 C dyy 64 4.170433 3 C s
35 -4.003762 2 C s 29 3.945259 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.513324D+00
MO Center= 5.1D-01, -9.7D-01, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.959714 1 C s 68 6.875623 3 C s
43 -6.684808 2 C s 44 5.746125 2 C px
10 4.007384 1 C s 130 -3.994014 8 H s
39 -3.195169 2 C s 73 -2.939739 3 C px
129 -2.734205 8 H s 121 -2.668675 7 H s
Vector 87 Occ=0.000000D+00 E= 1.517897D+00
MO Center= -4.2D-01, 1.0D-01, -2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.351390 1 C dxz 55 2.834880 2 C dxz
89 2.323865 4 H s 99 -2.186210 5 H s
13 -1.686234 1 C pz 86 -1.567611 3 C dyz
90 1.369918 4 H s 9 -1.244411 1 C pz
97 -1.221678 4 H pz 84 -1.203176 3 C dxz
Vector 88 Occ=0.000000D+00 E= 1.530576D+00
MO Center= 3.5D-01, -2.2D-02, 1.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.680848 2 C s 14 10.443322 1 C s
39 8.272333 2 C s 10 7.430955 1 C s
44 4.990731 2 C px 73 -4.043354 3 C px
72 3.221281 3 C s 45 2.974408 2 C py
120 -2.959374 7 H s 85 -2.452064 3 C dyy
Vector 89 Occ=0.000000D+00 E= 1.554432D+00
MO Center= -6.7D-01, -3.2D-02, -7.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.055935 1 C s 14 6.642903 1 C s
39 -4.921413 2 C s 43 -3.444988 2 C s
100 -3.108894 5 H s 90 -3.084279 4 H s
73 2.604804 3 C px 120 2.580718 7 H s
45 -2.345918 2 C py 24 -2.178300 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.619975D+00
MO Center= -3.3D-01, 4.8D-04, -3.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.652019 2 C s 43 -6.069300 2 C s
14 5.843186 1 C s 6 5.766609 1 C s
10 -5.369680 1 C s 68 -5.214373 3 C s
27 3.963348 1 C dyy 109 -3.892605 6 H s
29 3.448467 1 C dzz 139 3.285614 9 H s
Vector 91 Occ=0.000000D+00 E= 1.700797D+00
MO Center= -4.0D-01, 2.7D-01, -6.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.947268 1 C s 68 5.828238 3 C s
54 4.597873 2 C dxy 72 -4.544529 3 C s
6 4.114535 1 C s 25 3.647309 1 C dxy
10 -3.428816 1 C s 27 3.378582 1 C dyy
56 -2.599687 2 C dyy 24 2.467616 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.895582D+00
MO Center= 1.8D-01, -1.5D-01, 2.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.909811 7 H s 56 -7.903737 2 C dyy
82 7.229632 3 C dxx 139 -6.890571 9 H s
54 -6.777993 2 C dxy 39 5.634199 2 C s
35 -4.896718 2 C s 68 -4.612801 3 C s
10 -4.486087 1 C s 64 3.497796 3 C s
Vector 93 Occ=0.000000D+00 E= 1.966961D+00
MO Center= 5.0D-01, -2.7D-02, 5.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.591223 2 C dxx 129 6.513487 8 H s
64 -6.183221 3 C s 85 -5.966593 3 C dyy
43 5.737965 2 C s 6 -5.225449 1 C s
82 -4.782630 3 C dxx 10 4.708382 1 C s
14 -4.699053 1 C s 35 4.373998 2 C s
Vector 94 Occ=0.000000D+00 E= 2.594256D+00
MO Center= -1.1D+00, 1.7D-02, -1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.614907 4 H s 99 -2.547538 5 H s
13 -1.672419 1 C pz 17 1.212575 1 C pz
88 -1.046213 4 H s 98 1.025509 5 H s
91 -0.855823 4 H s 101 0.827436 5 H s
9 -0.787392 1 C pz 97 -0.666411 4 H pz
Vector 95 Occ=0.000000D+00 E= 2.671177D+00
MO Center= -1.1D+00, 7.4D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.178861 2 C s 72 -4.763521 3 C s
109 -4.083978 6 H s 14 -3.127482 1 C s
12 2.271095 1 C py 39 -1.934365 2 C s
111 1.491674 6 H s 16 -1.407543 1 C py
45 -1.374194 2 C py 73 1.344956 3 C px
Vector 96 Occ=0.000000D+00 E= 2.719449D+00
MO Center= 2.2D-01, -2.6D-01, 3.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.718007 7 H s 129 3.638266 8 H s
10 3.411120 1 C s 14 -3.303704 1 C s
39 -2.425183 2 C s 72 2.191498 3 C s
64 -1.922622 3 C s 35 1.886312 2 C s
56 1.706947 2 C dyy 82 -1.519109 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.766193D+00
MO Center= 5.8D-01, -6.2D-02, 6.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.207038 2 C pz 67 1.076122 3 C pz
34 -0.955538 2 C pz 26 -0.858804 1 C dxz
63 -0.862827 3 C pz 55 -0.490072 2 C dxz
91 -0.391902 4 H s 42 -0.386027 2 C pz
101 0.380672 5 H s 57 0.375540 2 C dyz
Vector 98 Occ=0.000000D+00 E= 2.834986D+00
MO Center= 1.4D+00, -3.4D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.032943 3 C s 139 5.069694 9 H s
43 -4.723280 2 C s 64 -2.585940 3 C s
45 2.233212 2 C py 85 -2.168779 3 C dyy
129 2.166851 8 H s 119 2.120745 7 H s
41 -1.923632 2 C py 145 -1.815956 9 H px
Vector 99 Occ=0.000000D+00 E= 2.885662D+00
MO Center= 5.4D-01, -2.9D-01, 7.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -1.238669 3 C pz 38 1.216152 2 C pz
89 -1.200305 4 H s 99 1.094366 5 H s
63 0.880730 3 C pz 13 0.864212 1 C pz
34 -0.839734 2 C pz 86 -0.677041 3 C dyz
9 0.582430 1 C pz 17 -0.582691 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.962813D+00
MO Center= 3.1D-01, -2.4D-01, 4.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.617820 1 C s 43 -4.035872 2 C s
39 3.701678 2 C s 129 3.667660 8 H s
69 3.229491 3 C px 41 -2.905197 2 C py
40 -2.671443 2 C px 109 2.156283 6 H s
10 -1.941762 1 C s 72 1.892130 3 C s
Vector 101 Occ=0.000000D+00 E= 3.059494D+00
MO Center= -6.5D-01, 5.3D-02, -7.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 4.203980 1 C s 99 -4.205415 5 H s
89 -4.140663 4 H s 14 -3.721884 1 C s
109 -3.606630 6 H s 119 3.229456 7 H s
35 -2.766442 2 C s 64 2.745507 3 C s
39 2.682063 2 C s 68 -2.665955 3 C s
Vector 102 Occ=0.000000D+00 E= 3.087726D+00
MO Center= 4.6D-02, -1.0D-01, 1.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.576508 4 H s 99 -1.426139 5 H s
13 -1.363671 1 C pz 78 -1.011444 3 C dxz
51 -0.906697 2 C dyz 28 0.748666 1 C dyz
9 -0.673081 1 C pz 22 -0.595920 1 C dyz
57 0.581601 2 C dyz 84 0.534740 3 C dxz
Vector 103 Occ=0.000000D+00 E= 3.148808D+00
MO Center= -3.5D-01, 7.7D-02, -4.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.238222 7 H s 35 -2.487284 2 C s
39 2.352426 2 C s 10 -2.296966 1 C s
43 -2.306066 2 C s 85 2.229849 3 C dyy
89 -2.228051 4 H s 72 2.215195 3 C s
99 -2.190779 5 H s 64 2.111388 3 C s
Vector 104 Occ=0.000000D+00 E= 3.162116D+00
MO Center= 6.5D-01, -4.4D-01, 9.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.219255 5 H s 80 -1.186189 3 C dyz
13 1.090713 1 C pz 89 -1.067318 4 H s
26 -1.042226 1 C dxz 49 -0.860784 2 C dxz
78 -0.772064 3 C dxz 9 0.703216 1 C pz
86 0.692281 3 C dyz 84 0.551333 3 C dxz
Vector 105 Occ=0.000000D+00 E= 3.174476D+00
MO Center= 1.8D-01, -2.3D-02, 1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.539445 1 C s 53 2.179689 2 C dxx
35 2.003779 2 C s 119 -1.687728 7 H s
70 -1.594575 3 C py 85 -1.567788 3 C dyy
109 1.461858 6 H s 40 1.305557 2 C px
39 -1.186611 2 C s 83 1.082975 3 C dxy
Vector 106 Occ=0.000000D+00 E= 3.191051D+00
MO Center= 4.2D-01, -4.4D-02, 4.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.133439 3 C s 64 -2.547746 3 C s
119 -2.291835 7 H s 139 1.963575 9 H s
82 -1.844730 3 C dxx 10 1.737626 1 C s
69 -1.425566 3 C px 109 -1.357167 6 H s
87 -1.344287 3 C dzz 54 -1.334600 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.210037D+00
MO Center= -7.3D-01, 1.2D-01, -7.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.557230 1 C dxz 89 1.233184 4 H s
28 1.199602 1 C dyz 20 -1.108249 1 C dxz
99 -1.079792 5 H s 57 -0.926093 2 C dyz
51 0.665489 2 C dyz 22 -0.598897 1 C dyz
80 -0.601028 3 C dyz 90 -0.497890 4 H s
Vector 108 Occ=0.000000D+00 E= 3.322683D+00
MO Center= 4.6D-02, 2.5D-01, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.301881 2 C s 40 -1.735983 2 C px
10 -1.567631 1 C s 119 1.416286 7 H s
72 -1.299874 3 C s 69 1.109083 3 C px
83 0.968756 3 C dxy 27 0.947782 1 C dyy
25 -0.917109 1 C dxy 11 -0.889252 1 C px
Vector 109 Occ=0.000000D+00 E= 3.380980D+00
MO Center= 4.9D-01, 6.9D-02, 4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.727478 1 C s 40 3.287951 2 C px
39 -3.204350 2 C s 85 -2.183052 3 C dyy
72 1.976418 3 C s 83 -1.853950 3 C dxy
73 -1.818733 3 C px 69 -1.808237 3 C px
14 1.705662 1 C s 129 1.676179 8 H s
Vector 110 Occ=0.000000D+00 E= 3.401311D+00
MO Center= -1.3D-01, 4.8D-02, -1.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.947399 1 C dxz 49 0.922038 2 C dxz
78 -0.785813 3 C dxz 28 -0.767569 1 C dyz
22 0.753682 1 C dyz 55 -0.753969 2 C dxz
84 0.756533 3 C dxz 9 -0.671190 1 C pz
20 -0.610500 1 C dxz 39 0.472141 2 C s
Vector 111 Occ=0.000000D+00 E= 3.424513D+00
MO Center= 2.3D-01, -2.3D-01, 4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.036009 1 C s 72 5.687597 3 C s
68 -5.139574 3 C s 43 -4.482254 2 C s
40 3.580621 2 C px 11 2.872480 1 C px
6 -2.153150 1 C s 70 -1.806826 3 C py
27 -1.658850 1 C dyy 29 -1.623520 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.527225D+00
MO Center= -7.8D-01, 3.6D-01, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.226873 3 C s 39 -3.610431 2 C s
41 3.164472 2 C py 139 -2.530994 9 H s
25 -2.254789 1 C dxy 72 -2.021828 3 C s
43 1.825610 2 C s 99 1.821659 5 H s
89 1.782708 4 H s 129 -1.767645 8 H s
Vector 113 Occ=0.000000D+00 E= 3.565721D+00
MO Center= -8.9D-01, 2.7D-01, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 3.207376 1 C pz 89 -3.158097 4 H s
99 3.151914 5 H s 13 2.432983 1 C pz
28 -2.369305 1 C dyz 5 -1.252295 1 C pz
26 -1.230433 1 C dxz 107 1.070601 5 H pz
97 1.009348 4 H pz 100 0.880730 5 H s
Vector 114 Occ=0.000000D+00 E= 3.570041D+00
MO Center= -3.6D-01, 3.8D-01, -6.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.619833 1 C dyz 26 1.564338 1 C dxz
55 1.561650 2 C dxz 57 1.192127 2 C dyz
13 1.090951 1 C pz 49 -1.054641 2 C dxz
22 1.006143 1 C dyz 20 -0.903255 1 C dxz
42 -0.861511 2 C pz 84 -0.702366 3 C dxz
Vector 115 Occ=0.000000D+00 E= 3.582944D+00
MO Center= 1.6D-01, -2.3D-01, 3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.591540 1 C s 109 2.561692 6 H s
129 -2.211884 8 H s 54 -2.198170 2 C dxy
12 -2.055416 1 C py 44 2.039382 2 C px
8 -1.869829 1 C py 56 -1.857147 2 C dyy
72 -1.721288 3 C s 119 1.725538 7 H s
Vector 116 Occ=0.000000D+00 E= 3.593336D+00
MO Center= 1.6D-01, -2.1D-01, 3.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.270438 2 C s 43 -2.443806 2 C s
119 -2.368976 7 H s 66 -2.050536 3 C py
35 1.948027 2 C s 68 -1.863260 3 C s
8 1.686802 1 C py 129 -1.675118 8 H s
53 1.643545 2 C dxx 83 1.528236 3 C dxy
Vector 117 Occ=0.000000D+00 E= 3.668297D+00
MO Center= -2.3D-01, 3.6D-02, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.792009 8 H s 64 4.594931 3 C s
14 -3.944353 1 C s 53 -3.923590 2 C dxx
85 3.933025 3 C dyy 43 3.413673 2 C s
119 3.232863 7 H s 139 -3.203539 9 H s
83 2.871631 3 C dxy 82 2.845880 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.669158D+00
MO Center= 3.2D-01, -6.6D-02, 2.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.406972 4 H s 99 -1.401094 5 H s
28 1.358645 1 C dyz 57 -1.266583 2 C dyz
9 -1.177309 1 C pz 51 1.073757 2 C dyz
13 -1.034369 1 C pz 86 -1.002835 3 C dyz
49 -0.935802 2 C dxz 80 0.922476 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.725659D+00
MO Center= -8.6D-02, 1.8D-01, -2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.696027 7 H s 72 3.272533 3 C s
109 -3.141309 6 H s 54 -2.984904 2 C dxy
37 -2.823997 2 C py 43 -2.437476 2 C s
25 -2.074450 1 C dxy 8 1.835321 1 C py
41 -1.710454 2 C py 139 1.698932 9 H s
Vector 120 Occ=0.000000D+00 E= 3.784673D+00
MO Center= 1.7D-01, -2.1D-01, 3.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.696597 2 C dxy 139 2.824417 9 H s
83 -2.662177 3 C dxy 70 2.230842 3 C py
65 -2.071818 3 C px 68 2.032692 3 C s
39 -1.935381 2 C s 66 1.896727 3 C py
129 1.746724 8 H s 82 -1.707226 3 C dxx
Vector 121 Occ=0.000000D+00 E= 3.800941D+00
MO Center= -1.4D+00, 3.7D-01, -1.7D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 0.726114 6 H pz 93 -0.624796 4 H py
103 0.586424 5 H py 117 -0.505553 6 H pz
57 0.451562 2 C dyz 96 0.453488 4 H py
106 -0.436531 5 H py 104 -0.393846 5 H pz
51 -0.332737 2 C dyz 107 0.322687 5 H pz
Vector 122 Occ=0.000000D+00 E= 3.834754D+00
MO Center= 4.0D-01, -1.5D-02, 4.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.427986 9 H s 82 -3.324787 3 C dxx
56 3.237701 2 C dyy 119 -2.872154 7 H s
6 2.244964 1 C s 14 -1.900722 1 C s
29 1.803485 1 C dzz 65 -1.637781 3 C px
89 -1.594057 4 H s 44 -1.566224 2 C px
Vector 123 Occ=0.000000D+00 E= 3.936922D+00
MO Center= 8.0D-01, -3.9D-01, 1.4D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 0.733437 1 C s 68 -0.733289 3 C s
65 -0.642774 3 C px 10 0.630248 1 C s
139 0.594719 9 H s 144 -0.583319 9 H pz
43 -0.569642 2 C s 39 0.552653 2 C s
53 0.510997 2 C dxx 134 -0.475225 8 H pz
Vector 124 Occ=0.000000D+00 E= 3.937799D+00
MO Center= 7.8D-01, -4.4D-01, 8.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.028623 3 C s 65 0.893228 3 C px
139 -0.864450 9 H s 10 -0.851036 1 C s
14 -0.831936 1 C s 39 -0.756899 2 C s
43 0.655714 2 C s 143 -0.634029 9 H py
53 -0.596633 2 C dxx 6 0.590651 1 C s
Vector 125 Occ=0.000000D+00 E= 3.944428D+00
MO Center= -1.2D+00, 2.9D-02, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.937503 1 C dxz 9 -0.760523 1 C pz
102 -0.731504 5 H px 92 0.672312 4 H px
89 0.569448 4 H s 20 -0.564008 1 C dxz
97 -0.558084 4 H pz 99 -0.560414 5 H s
105 0.517259 5 H px 107 -0.455208 5 H pz
Vector 126 Occ=0.000000D+00 E= 3.992822D+00
MO Center= 1.2D+00, -1.1D+00, 2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.891773 3 C dxz 84 -0.894324 3 C dxz
134 0.765989 8 H pz 144 -0.744860 9 H pz
137 -0.678030 8 H pz 147 0.660541 9 H pz
86 -0.646680 3 C dyz 80 0.632945 3 C dyz
55 0.256927 2 C dxz 13 -0.163633 1 C pz
Vector 127 Occ=0.000000D+00 E= 4.019511D+00
MO Center= 8.1D-01, 2.7D-01, 6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.857488 7 H pz 57 0.815367 2 C dyz
127 -0.795910 7 H pz 51 -0.734847 2 C dyz
144 -0.537503 9 H pz 147 0.501339 9 H pz
134 -0.472058 8 H pz 84 -0.465438 3 C dxz
42 0.460846 2 C pz 13 -0.425396 1 C pz
Vector 128 Occ=0.000000D+00 E= 4.046535D+00
MO Center= -6.2D-01, 2.6D-01, -7.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.919844 1 C s 39 -3.329307 2 C s
68 2.144858 3 C s 72 -1.714520 3 C s
119 1.399282 7 H s 36 -1.387703 2 C px
139 -1.382526 9 H s 11 -1.298175 1 C px
7 -1.289427 1 C px 43 -1.241282 2 C s
Vector 129 Occ=0.000000D+00 E= 4.077690D+00
MO Center= -6.1D-01, 4.9D-02, -6.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.913304 2 C s 72 -2.927114 3 C s
39 -1.615544 2 C s 45 -1.252925 2 C py
83 1.212588 3 C dxy 6 1.013926 1 C s
56 0.997595 2 C dyy 82 -0.920039 3 C dxx
53 -0.894840 2 C dxx 54 0.847021 2 C dxy
Vector 130 Occ=0.000000D+00 E= 4.111423D+00
MO Center= -1.4D+00, 7.7D-01, -1.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.052629 1 C pz 28 0.974616 1 C dyz
114 0.949282 6 H pz 117 -0.931970 6 H pz
22 -0.626803 1 C dyz 9 -0.548004 1 C pz
20 0.518853 1 C dxz 93 0.444468 4 H py
42 -0.426947 2 C pz 26 -0.401341 1 C dxz
Vector 131 Occ=0.000000D+00 E= 4.123520D+00
MO Center= -6.2D-02, 5.0D-01, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.472898 1 C s 40 2.354254 2 C px
72 2.278446 3 C s 119 -1.650181 7 H s
27 -1.608724 1 C dyy 43 -1.598543 2 C s
39 -1.504705 2 C s 109 1.431003 6 H s
35 1.381714 2 C s 54 -1.386790 2 C dxy
Vector 132 Occ=0.000000D+00 E= 4.161381D+00
MO Center= -5.2D-01, 1.5D-01, -7.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.859448 3 C dyy 129 1.857558 8 H s
53 1.727012 2 C dxx 12 1.341398 1 C py
54 -1.238816 2 C dxy 64 -1.149280 3 C s
83 -1.145142 3 C dxy 119 1.127899 7 H s
56 -1.075404 2 C dyy 40 -0.990262 2 C px
Vector 133 Occ=0.000000D+00 E= 4.239428D+00
MO Center= 2.0D-01, 4.5D-01, -1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.951638 3 C s 41 3.196286 2 C py
39 -2.882091 2 C s 10 -2.839700 1 C s
72 -2.416428 3 C s 40 -2.276772 2 C px
70 1.881309 3 C py 43 1.869091 2 C s
64 -1.414244 3 C s 85 -1.420571 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.295663D+00
MO Center= -5.4D-01, -4.0D-01, -3.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.272422 2 C s 68 -3.527755 3 C s
10 -3.194967 1 C s 72 2.029481 3 C s
35 -1.859237 2 C s 43 -1.838672 2 C s
119 1.751994 7 H s 56 -1.676132 2 C dyy
82 1.675272 3 C dxx 64 1.469926 3 C s
Vector 135 Occ=0.000000D+00 E= 4.441947D+00
MO Center= -7.1D-02, -5.2D-02, -4.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.138676 9 H s 39 2.890496 2 C s
43 -2.452892 2 C s 68 -2.434197 3 C s
82 -2.406457 3 C dxx 14 2.382483 1 C s
119 -1.990221 7 H s 54 1.703373 2 C dxy
129 1.653573 8 H s 145 -1.362244 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641746D+00
MO Center= 7.0D-01, -3.6D-01, 9.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.436889 1 C s 43 -3.657462 2 C s
68 2.570885 3 C s 129 -2.379128 8 H s
44 1.929662 2 C px 85 1.847812 3 C dyy
53 -1.829963 2 C dxx 35 -1.660952 2 C s
139 -1.664715 9 H s 6 1.443782 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903037D+00
MO Center= 7.4D-02, 3.0D-01, -1.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.003629 2 C dxx 139 1.756277 9 H s
6 -1.715991 1 C s 7 -1.643624 1 C px
14 -1.612780 1 C s 24 -1.478891 1 C dxx
36 -1.406109 2 C px 10 1.368472 1 C s
64 -1.313395 3 C s 82 -1.311651 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.047493D+00
MO Center= -1.4D+00, 6.4D-02, -1.5D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.386833 1 C pz 22 -1.189001 1 C dyz
20 -0.999053 1 C dxz 99 0.865780 5 H s
89 -0.843721 4 H s 104 0.733851 5 H pz
94 0.702984 4 H pz 100 -0.541637 5 H s
90 0.523481 4 H s 103 0.475159 5 H py
Vector 139 Occ=0.000000D+00 E= 5.085229D+00
MO Center= 4.0D-01, -6.6D-01, 9.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.552301 2 C s 73 1.843220 3 C px
44 -1.767820 2 C px 119 1.747195 7 H s
72 -1.630837 3 C s 14 -1.592257 1 C s
66 -1.342913 3 C py 130 1.235090 8 H s
45 -1.216690 2 C py 54 -1.075718 2 C dxy
Vector 140 Occ=0.000000D+00 E= 5.142253D+00
MO Center= -8.8D-01, 5.1D-01, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 1.954731 2 C dxy 72 -1.906438 3 C s
43 1.859611 2 C s 8 1.517166 1 C py
109 -1.145847 6 H s 44 1.018880 2 C px
113 0.919389 6 H py 66 0.884867 3 C py
74 -0.862161 3 C py 19 -0.845147 1 C dxy
Vector 141 Occ=0.000000D+00 E= 5.192292D+00
MO Center= 8.7D-01, -6.3D-03, 8.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.421805 2 C py 66 2.179675 3 C py
43 -2.061758 2 C s 83 -1.963384 3 C dxy
65 -1.823911 3 C px 54 1.639411 2 C dxy
35 -1.445453 2 C s 39 1.345566 2 C s
72 1.252468 3 C s 129 1.253094 8 H s
Vector 142 Occ=0.000000D+00 E= 8.651371D+00
MO Center= 6.9D-01, -2.0D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.320898 3 C s 39 4.629772 2 C s
35 4.477670 2 C s 43 -4.305034 2 C s
68 3.374695 3 C s 14 2.871828 1 C s
76 -2.277362 3 C dxx 79 -2.253943 3 C dyy
81 -2.259389 3 C dzz 47 -2.232586 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.815568D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.162753 1 C s 6 6.539472 1 C s
21 -3.146640 1 C dyy 23 -3.154357 1 C dzz
18 -3.115685 1 C dxx 43 -2.751563 2 C s
27 -2.540283 1 C dyy 29 -2.436101 1 C dzz
24 -2.416160 1 C dxx 14 1.913259 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954972D+00
MO Center= 6.0D-01, -1.5D-01, 7.0D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.881036 2 C s 68 -5.893000 3 C s
35 4.349612 2 C s 64 -4.274701 3 C s
72 3.246757 3 C s 43 -3.097396 2 C s
10 -2.751105 1 C s 50 -2.298418 2 C dyy
52 -2.287202 2 C dzz 47 -2.252636 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463810D+01
MO Center= 6.7D-01, -2.3D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.140291 2 C s 43 -5.159502 2 C s
64 4.901856 3 C s 68 4.469426 3 C s
35 3.581848 2 C s 14 3.459057 1 C s
60 -3.235701 3 C s 31 -2.942506 2 C s
53 -2.064190 2 C dxx 56 -2.041420 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.533161D+01
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.708640 1 C s 6 5.807466 1 C s
2 -4.466871 1 C s 27 -2.839812 1 C dyy
23 -2.742765 1 C dzz 21 -2.722284 1 C dyy
18 -2.692091 1 C dxx 24 -2.679167 1 C dxx
29 -2.618718 1 C dzz 1 2.508130 1 C s
Vector 147 Occ=0.000000D+00 E= 3.564408D+01
MO Center= 6.5D-01, -1.4D-01, 7.4D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.385055 2 C s 68 -7.006483 3 C s
43 -4.628596 2 C s 72 4.379652 3 C s
35 4.155750 2 C s 64 -3.805674 3 C s
31 -3.398840 2 C s 60 3.075892 3 C s
53 -2.412028 2 C dxx 58 -2.338358 2 C dzz
center of mass
--------------
x = 0.05165127 y = -0.00169556 z = 0.00505963
moments of inertia (a.u.)
------------------
69.396758848565 59.447183640646 -19.360002367029
59.447183640646 165.162915791115 9.841775525973
-19.360002367029 9.841775525973 218.245821887665
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.147504 -0.073752 -0.073752 -0.000000
1 0 1 0 0.063570 0.031785 0.031785 -0.000000
1 0 0 1 -0.016767 -0.008383 -0.008383 0.000000
2 2 0 0 -14.641691 -58.043681 -58.043681 101.445670
2 1 1 0 0.061162 17.730288 17.730288 -35.399415
2 1 0 1 0.186099 -5.979362 -5.979362 12.144822
2 0 2 0 -14.229487 -28.811390 -28.811390 43.393292
2 0 1 1 -0.142881 3.020208 3.020208 -6.183298
2 0 0 2 -16.369787 -11.753806 -11.753806 7.137824
Task times cpu: 17.4s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17387929 0.38321546 -0.14358679
2 C 6.0000 0.31652571 0.35325446 0.00561521
3 C 6.0000 1.05037171 -0.74288854 0.15721621
4 H 1.0000 -1.66381629 -0.15539654 0.67074221
5 H 1.0000 -1.48123129 -0.10601754 -1.07150679
6 H 1.0000 -1.55420629 1.40432446 -0.15671779
7 H 1.0000 0.81600271 1.31743246 -0.00520179
8 H 1.0000 0.60058871 -1.72827254 0.17651721
9 H 1.0000 2.12455371 -0.69355854 0.27069921
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8626107786
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62068
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 53.41781
24 Torsion 3 2 1 5 -65.00219
25 Torsion 3 2 1 6 174.48324
26 Torsion 4 1 2 7 -126.02416
27 Torsion 5 1 2 7 115.55585
28 Torsion 6 1 2 7 -4.95873
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17387929 0.38321546 -0.14358679
C 0.31652571 0.35325446 0.00561521
C 1.05037171 -0.74288854 0.15721621
H -1.66381629 -0.15539654 0.67074221
H -1.48123129 -0.10601754 -1.07150679
H -1.55420629 1.40432446 -0.15671779
H 0.81600271 1.31743246 -0.00520179
H 0.60058871 -1.72827254 0.17651721
H 2.12455371 -0.69355854 0.27069921
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 656.2
Time prior to 1st pass: 656.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9483166691 -1.89D+02 4.36D-04 8.12D-03 660.6
d= 0,ls=0.0,diis 2 -117.9498580642 -1.54D-03 6.00D-05 5.55D-05 664.8
d= 0,ls=0.0,diis 3 -117.9498743993 -1.63D-05 1.19D-05 1.87D-06 669.0
d= 0,ls=0.0,diis 4 -117.9498742241 1.75D-07 6.01D-06 3.51D-06 673.2
Total DFT energy = -117.949874224115
One electron energy = -297.147731346850
Coulomb energy = 126.845341607865
Exchange-Corr. energy = -18.510095263778
Nuclear repulsion energy = 70.862610778648
Numeric. integr. density = 24.000004962566
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017827D+01
MO Center= 3.2D-01, 3.5D-01, 5.7D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564828 2 C s 31 0.452879 2 C s
39 0.069377 2 C s 43 -0.047721 2 C s
35 0.029959 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016852D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565124 1 C s 2 0.452963 1 C s
10 0.059757 1 C s 6 0.034956 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016236D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452936 3 C s
68 0.058531 3 C s 64 0.036554 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907520D-01
MO Center= 7.9D-02, 6.1D-02, 3.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343494 2 C s 64 0.256536 3 C s
6 0.254427 1 C s 39 0.137477 2 C s
31 -0.128600 2 C s 60 -0.096642 3 C s
68 0.096726 3 C s 2 -0.093540 1 C s
30 -0.086603 2 C s 10 0.083520 1 C s
Vector 5 Occ=2.000000D+00 E=-6.893659D-01
MO Center= -2.6D-01, 3.4D-03, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340821 1 C s 64 -0.308012 3 C s
10 0.150106 1 C s 2 -0.126057 1 C s
68 -0.115017 3 C s 36 -0.111783 2 C px
60 0.110623 3 C s 109 0.087816 6 H s
1 -0.084106 1 C s 32 -0.080085 2 C px
Vector 6 Occ=2.000000D+00 E=-5.572098D-01
MO Center= 3.8D-01, -7.2D-02, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301583 2 C s 64 -0.233382 3 C s
119 0.137972 7 H s 39 0.134150 2 C s
6 -0.129191 1 C s 129 -0.116284 8 H s
66 0.115200 3 C py 118 0.114416 7 H s
68 -0.108606 3 C s 31 -0.101816 2 C s
Vector 7 Occ=2.000000D+00 E=-4.707680D-01
MO Center= 4.5D-01, 1.6D-02, 5.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204272 3 C px 139 0.172842 9 H s
37 0.162061 2 C py 61 0.150580 3 C px
8 0.125333 1 C py 109 0.125862 6 H s
138 0.124511 9 H s 119 0.120368 7 H s
33 0.119436 2 C py 69 0.095217 3 C px
Vector 8 Occ=2.000000D+00 E=-4.282860D-01
MO Center= 6.6D-03, -3.3D-01, 2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222760 3 C py 129 -0.183713 8 H s
36 0.171645 2 C px 62 0.163627 3 C py
7 -0.155085 1 C px 128 -0.126041 8 H s
32 0.120591 2 C px 8 -0.119065 1 C py
37 -0.116196 2 C py 70 0.112959 3 C py
Vector 9 Occ=2.000000D+00 E=-4.167489D-01
MO Center= -1.2D+00, 1.6D-01, -1.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274952 1 C pz 99 -0.204185 5 H s
5 0.196201 1 C pz 89 0.185490 4 H s
13 0.168180 1 C pz 98 -0.143452 5 H s
88 0.129707 4 H s 38 0.108414 2 C pz
100 -0.087964 5 H s 90 0.081312 4 H s
Vector 10 Occ=2.000000D+00 E=-3.775133D-01
MO Center= -4.9D-01, 3.7D-01, -3.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.218091 1 C py 109 0.214933 6 H s
65 -0.158324 3 C px 4 0.155864 1 C py
108 0.155509 6 H s 12 0.147067 1 C py
37 -0.125932 2 C py 139 -0.122024 9 H s
61 -0.116159 3 C px 110 0.114350 6 H s
Vector 11 Occ=2.000000D+00 E=-3.478147D-01
MO Center= 3.1D-01, 3.1D-03, 3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.185265 7 H s 7 0.171670 1 C px
36 -0.163939 2 C px 129 -0.143321 8 H s
37 -0.133843 2 C py 118 -0.133515 7 H s
139 0.133419 9 H s 3 0.118345 1 C px
66 0.114259 3 C py 32 -0.112921 2 C px
Vector 12 Occ=2.000000D+00 E=-2.610103D-01
MO Center= 5.2D-01, -2.2D-01, 5.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275058 3 C pz 38 0.252696 2 C pz
71 0.235497 3 C pz 42 0.214875 2 C pz
63 0.182987 3 C pz 34 0.167374 2 C pz
99 0.093687 5 H s 9 -0.087022 1 C pz
89 -0.081529 4 H s 100 0.078365 5 H s
Vector 13 Occ=0.000000D+00 E=-7.099577D-03
MO Center= 4.1D-01, -3.6D-01, 6.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.737964 4 H s 101 -0.701345 5 H s
75 0.663560 3 C pz 46 -0.634221 2 C pz
42 -0.383312 2 C pz 71 0.345965 3 C pz
90 0.260695 4 H s 38 -0.259074 2 C pz
100 -0.255131 5 H s 17 -0.228730 1 C pz
Vector 14 Occ=0.000000D+00 E=-4.470785D-03
MO Center= -6.2D-01, 4.2D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.836926 1 C s 43 -3.841772 2 C s
72 2.703860 3 C s 44 1.662528 2 C px
121 -1.412851 7 H s 131 -1.121855 8 H s
45 1.113549 2 C py 111 -1.062521 6 H s
101 -0.994044 5 H s 91 -0.955193 4 H s
Vector 15 Occ=0.000000D+00 E= 1.503881D-02
MO Center= 4.7D-01, 5.0D-01, 2.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.400149 1 C s 121 2.717085 7 H s
72 -2.341095 3 C s 141 1.508975 9 H s
43 -1.465867 2 C s 45 -1.465367 2 C py
91 -1.251781 4 H s 101 -1.191389 5 H s
131 -0.662597 8 H s 111 -0.507610 6 H s
Vector 16 Occ=0.000000D+00 E= 1.713277D-02
MO Center= 4.6D-01, -5.7D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -2.170258 8 H s 72 1.984293 3 C s
111 1.925144 6 H s 141 -1.668113 9 H s
43 -1.143807 2 C s 121 1.111070 7 H s
16 -0.586654 1 C py 74 -0.574177 3 C py
15 0.508885 1 C px 45 -0.448528 2 C py
Vector 17 Occ=0.000000D+00 E= 4.017727D-02
MO Center= -1.4D+00, -2.3D-01, -5.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.627751 5 H s 91 -2.744535 4 H s
43 -2.552133 2 C s 72 2.130580 3 C s
17 1.278033 1 C pz 111 -0.974803 6 H s
46 -0.788990 2 C pz 73 -0.712935 3 C px
14 0.699862 1 C s 45 0.525585 2 C py
Vector 18 Occ=0.000000D+00 E= 4.561253D-02
MO Center= 8.8D-01, -4.3D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.110127 9 H s 43 5.669712 2 C s
131 -5.171687 8 H s 121 -4.806065 7 H s
73 -3.631093 3 C px 44 3.490329 2 C px
74 -3.160603 3 C py 72 -3.097604 3 C s
45 1.734839 2 C py 111 1.087728 6 H s
Vector 19 Occ=0.000000D+00 E= 5.047176D-02
MO Center= -8.8D-01, 2.4D-01, 3.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.272931 2 C s 72 -6.132304 3 C s
111 4.755695 6 H s 131 3.230911 8 H s
91 -3.128425 4 H s 14 -2.870748 1 C s
73 2.445423 3 C px 16 -2.025451 1 C py
101 -1.851329 5 H s 141 -1.471529 9 H s
Vector 20 Occ=0.000000D+00 E= 7.953474D-02
MO Center= -8.4D-01, -1.8D-01, 1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.077341 3 C s 43 -6.965880 2 C s
45 3.947454 2 C py 16 -2.689874 1 C py
74 2.580887 3 C py 44 -2.284981 2 C px
15 -2.080579 1 C px 14 -1.960826 1 C s
101 -1.612107 5 H s 131 1.481747 8 H s
Vector 21 Occ=0.000000D+00 E= 8.761039D-02
MO Center= 5.4D-01, -2.6D-01, -4.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.564444 2 C s 91 2.151304 4 H s
72 -1.975954 3 C s 101 -1.787596 5 H s
14 -1.022894 1 C s 45 -1.003850 2 C py
75 -0.809006 3 C pz 46 -0.666799 2 C pz
16 0.576470 1 C py 73 0.577415 3 C px
Vector 22 Occ=0.000000D+00 E= 9.151830D-02
MO Center= 1.7D-02, 7.0D-02, 7.0D-05, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.099281 2 C s 14 -18.033327 1 C s
72 -17.489286 3 C s 45 -8.143119 2 C py
121 7.312415 7 H s 73 6.318787 3 C px
44 -5.850749 2 C px 15 -5.621377 1 C px
141 -4.014061 9 H s 131 3.237780 8 H s
Vector 23 Occ=0.000000D+00 E= 1.108020D-01
MO Center= -5.2D-01, 6.3D-01, -3.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.799312 2 C s 72 -4.243635 3 C s
91 -3.783123 4 H s 101 3.463349 5 H s
17 3.280468 1 C pz 14 -2.616179 1 C s
45 -2.361544 2 C py 131 1.466463 8 H s
15 -1.149911 1 C px 141 -0.895889 9 H s
Vector 24 Occ=0.000000D+00 E= 1.137241D-01
MO Center= 9.6D-02, 4.5D-01, 9.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.408861 3 C s 45 4.207598 2 C py
44 -4.056711 2 C px 14 -2.925448 1 C s
16 -2.166880 1 C py 91 -1.962967 4 H s
131 -1.698227 8 H s 17 1.637510 1 C pz
101 1.586215 5 H s 68 1.319225 3 C s
Vector 25 Occ=0.000000D+00 E= 1.237230D-01
MO Center= -9.2D-01, 3.8D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.110744 1 C s 111 -3.607024 6 H s
141 -2.739940 9 H s 91 -2.696977 4 H s
101 -2.555706 5 H s 44 2.434172 2 C px
72 2.007097 3 C s 15 -1.375507 1 C px
68 -1.356033 3 C s 39 -1.324269 2 C s
Vector 26 Occ=0.000000D+00 E= 1.362088D-01
MO Center= 4.3D-01, 7.0D-01, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.266349 1 C s 72 -9.266377 3 C s
121 6.338363 7 H s 45 -5.519561 2 C py
43 -2.935578 2 C s 91 -2.407110 4 H s
74 -2.061605 3 C py 101 -2.004710 5 H s
141 1.886111 9 H s 44 1.695851 2 C px
Vector 27 Occ=0.000000D+00 E= 1.391893D-01
MO Center= 4.3D-01, 5.3D-02, -6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.879007 1 C pz 14 4.209940 1 C s
46 -3.875810 2 C pz 44 3.551894 2 C px
101 3.552091 5 H s 91 -3.180695 4 H s
75 2.729022 3 C pz 74 -2.229436 3 C py
131 -2.212863 8 H s 72 -2.114183 3 C s
Vector 28 Occ=0.000000D+00 E= 1.399275D-01
MO Center= 3.6D-01, -3.9D-01, 2.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.199766 1 C s 72 -10.789041 3 C s
44 5.229902 2 C px 111 -4.383511 6 H s
141 4.330905 9 H s 43 -4.286164 2 C s
16 3.443735 1 C py 131 2.942829 8 H s
73 -2.811791 3 C px 68 2.168123 3 C s
Vector 29 Occ=0.000000D+00 E= 1.435870D-01
MO Center= 4.8D-01, -6.3D-01, 8.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.540767 1 C s 72 -26.210273 3 C s
44 19.453600 2 C px 74 -11.396717 3 C py
15 9.618569 1 C px 131 -7.092341 8 H s
45 -5.725488 2 C py 46 3.555663 2 C pz
91 3.526682 4 H s 16 1.855061 1 C py
Vector 30 Occ=0.000000D+00 E= 1.589770D-01
MO Center= 1.1D+00, -6.2D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.855164 3 C px 141 -10.262068 9 H s
131 9.300610 8 H s 14 7.782965 1 C s
45 -6.849969 2 C py 72 -6.808554 3 C s
121 6.523334 7 H s 74 5.014312 3 C py
43 -4.742117 2 C s 44 -4.146812 2 C px
Vector 31 Occ=0.000000D+00 E= 1.706964D-01
MO Center= -1.7D-01, 3.3D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.263136 2 C s 72 -28.409609 3 C s
111 6.733538 6 H s 44 5.837459 2 C px
74 -5.588128 3 C py 121 -5.587747 7 H s
16 -4.266136 1 C py 73 3.880081 3 C px
101 -3.476995 5 H s 45 -2.322092 2 C py
Vector 32 Occ=0.000000D+00 E= 1.882225D-01
MO Center= -1.4D+00, -2.3D-01, -3.7D-02, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.872025 3 C s 43 -12.945419 2 C s
45 5.497344 2 C py 91 -3.993917 4 H s
74 3.514696 3 C py 101 3.458401 5 H s
121 -2.286208 7 H s 90 2.226629 4 H s
17 1.988666 1 C pz 44 -1.943242 2 C px
Vector 33 Occ=0.000000D+00 E= 1.981905D-01
MO Center= -2.7D-02, -4.3D-02, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 36.363046 3 C s 43 -29.648232 2 C s
45 12.169010 2 C py 74 8.535039 3 C py
44 -7.205094 2 C px 73 -4.716177 3 C px
121 -3.208754 7 H s 68 -2.933768 3 C s
111 -2.784552 6 H s 39 2.742026 2 C s
Vector 34 Occ=0.000000D+00 E= 2.140449D-01
MO Center= 6.9D-01, -2.1D-01, 4.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.929565 2 C s 14 -33.046249 1 C s
72 -29.761994 3 C s 44 -10.763036 2 C px
45 -9.677557 2 C py 15 -9.290221 1 C px
121 5.048863 7 H s 73 4.450148 3 C px
140 3.448617 9 H s 39 -3.378194 2 C s
Vector 35 Occ=0.000000D+00 E= 2.249773D-01
MO Center= -2.8D-01, 4.0D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.603031 2 C s 72 -21.606448 3 C s
73 8.070706 3 C px 45 -4.571429 2 C py
141 -3.943608 9 H s 74 -2.794413 3 C py
110 2.794151 6 H s 16 -2.760989 1 C py
120 -2.725085 7 H s 100 -2.104922 5 H s
Vector 36 Occ=0.000000D+00 E= 2.572577D-01
MO Center= -4.8D-01, 1.3D-01, -8.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.017194 1 C s 44 16.051122 2 C px
43 -15.088648 2 C s 15 8.091750 1 C px
74 -6.408445 3 C py 72 -6.335519 3 C s
121 -6.349229 7 H s 73 -6.037360 3 C px
131 -5.967002 8 H s 141 4.947269 9 H s
Vector 37 Occ=0.000000D+00 E= 3.028240D-01
MO Center= -9.4D-01, 3.2D-01, -9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.516619 1 C s 43 -17.520322 2 C s
10 7.509277 1 C s 73 6.571228 3 C px
121 6.182433 7 H s 45 -5.981816 2 C py
39 -5.787567 2 C s 141 -5.404954 9 H s
100 -5.185425 5 H s 90 -5.099957 4 H s
Vector 38 Occ=0.000000D+00 E= 3.462902D-01
MO Center= 2.7D-01, -1.3D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.652695 1 C s 44 15.060493 2 C px
43 -12.342538 2 C s 73 -11.126229 3 C px
131 -7.898257 8 H s 74 -7.826702 3 C py
45 6.868192 2 C py 141 6.481064 9 H s
10 6.101173 1 C s 121 -6.023822 7 H s
Vector 39 Occ=0.000000D+00 E= 3.571700D-01
MO Center= 4.0D-01, -6.1D-01, 9.6D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.092474 3 C s 43 -10.990626 2 C s
68 -9.164705 3 C s 39 7.870478 2 C s
44 -4.960023 2 C px 45 4.748590 2 C py
74 4.469219 3 C py 41 -4.338104 2 C py
70 -4.095595 3 C py 73 -3.997770 3 C px
Vector 40 Occ=0.000000D+00 E= 4.190264D-01
MO Center= 3.2D-01, 4.6D-01, -1.0D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.919239 3 C s 43 -9.346220 2 C s
45 7.031250 2 C py 68 6.045069 3 C s
73 -5.644461 3 C px 141 4.039767 9 H s
121 -3.769733 7 H s 10 -3.213562 1 C s
64 -2.709235 3 C s 131 -2.622471 8 H s
Vector 41 Occ=0.000000D+00 E= 4.316998D-01
MO Center= -2.3D-01, -8.4D-02, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.615549 2 C s 14 -8.814215 1 C s
39 -5.834222 2 C s 72 -5.820353 3 C s
35 2.712923 2 C s 10 -2.567840 1 C s
68 -2.571680 3 C s 141 2.364718 9 H s
15 -2.352558 1 C px 73 -2.299354 3 C px
Vector 42 Occ=0.000000D+00 E= 4.376321D-01
MO Center= -1.4D-01, 1.8D-01, -1.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.159900 3 C s 43 -6.835029 2 C s
10 4.878140 1 C s 45 4.489184 2 C py
39 -3.673421 2 C s 121 -3.124096 7 H s
74 2.833164 3 C py 120 -2.467859 7 H s
110 -2.155589 6 H s 73 -1.432145 3 C px
Vector 43 Occ=0.000000D+00 E= 4.455725D-01
MO Center= -8.4D-01, 2.6D-01, -1.4D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.404299 2 C s 72 -16.325384 3 C s
45 -6.473097 2 C py 14 -5.022024 1 C s
10 -3.681189 1 C s 74 -3.463068 3 C py
17 -2.824836 1 C pz 68 -2.791936 3 C s
73 2.448669 3 C px 121 2.329359 7 H s
Vector 44 Occ=0.000000D+00 E= 4.705206D-01
MO Center= -6.2D-01, 2.3D-01, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.653027 2 C s 72 -4.956816 3 C s
14 -2.143512 1 C s 91 -1.817510 4 H s
17 1.689388 1 C pz 45 -1.674171 2 C py
73 1.344424 3 C px 13 -1.062537 1 C pz
101 0.987400 5 H s 10 -0.968194 1 C s
Vector 45 Occ=0.000000D+00 E= 4.980957D-01
MO Center= 5.4D-01, -7.0D-01, 1.2D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.091553 3 C s 43 -12.185634 2 C s
45 5.436882 2 C py 14 4.512200 1 C s
10 4.026682 1 C s 68 -3.953386 3 C s
140 -2.909972 9 H s 16 -2.886578 1 C py
131 -2.433655 8 H s 121 -2.057733 7 H s
Vector 46 Occ=0.000000D+00 E= 5.338131D-01
MO Center= 6.7D-01, -2.4D-02, 6.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.059427 2 C s 14 -3.960729 1 C s
10 -3.534694 1 C s 72 -2.553431 3 C s
13 1.526167 1 C pz 100 1.333083 5 H s
121 -1.207421 7 H s 120 -1.181536 7 H s
42 -1.138058 2 C pz 130 1.044992 8 H s
Vector 47 Occ=0.000000D+00 E= 5.356100D-01
MO Center= 2.8D-01, -9.7D-02, 3.1D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.917874 2 C s 14 -10.676371 1 C s
10 -9.038871 1 C s 72 -7.397516 3 C s
120 -3.473133 7 H s 130 2.934802 8 H s
39 2.800864 2 C s 121 -2.762654 7 H s
6 2.702981 1 C s 111 1.974601 6 H s
Vector 48 Occ=0.000000D+00 E= 5.480398D-01
MO Center= 8.7D-01, -7.5D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.552507 3 C s 72 -10.992216 3 C s
43 5.672904 2 C s 14 4.656969 1 C s
64 -4.069321 3 C s 39 -3.629520 2 C s
140 -2.915817 9 H s 44 2.510497 2 C px
85 -2.285694 3 C dyy 82 -2.096245 3 C dxx
Vector 49 Occ=0.000000D+00 E= 5.560386D-01
MO Center= -1.5D+00, 1.0D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.964926 1 C s 6 -5.095443 1 C s
14 4.925196 1 C s 43 -4.928909 2 C s
100 -3.522705 5 H s 24 -3.107962 1 C dxx
90 -2.993359 4 H s 27 -2.707584 1 C dyy
44 2.638179 2 C px 29 -2.409435 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.583781D-01
MO Center= 7.4D-01, 4.1D-01, 1.4D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.430606 2 C s 39 -10.944518 2 C s
72 -9.428277 3 C s 68 3.961578 3 C s
14 -3.721444 1 C s 120 2.872723 7 H s
35 2.831487 2 C s 131 2.840042 8 H s
73 2.708355 3 C px 69 -2.180132 3 C px
Vector 51 Occ=0.000000D+00 E= 5.708726D-01
MO Center= -8.3D-01, 6.7D-01, -2.1D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.394825 1 C s 68 7.498985 3 C s
44 5.406109 2 C px 43 -4.566590 2 C s
10 4.330368 1 C s 110 -3.793910 6 H s
39 -3.767649 2 C s 12 3.408671 1 C py
111 3.209601 6 H s 72 -2.918381 3 C s
Vector 52 Occ=0.000000D+00 E= 5.730817D-01
MO Center= -1.1D+00, -3.1D-02, 4.9D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.787140 2 C s 10 3.511902 1 C s
13 3.477571 1 C pz 14 3.341994 1 C s
101 -2.924076 5 H s 90 -2.775295 4 H s
91 2.707695 4 H s 100 1.909733 5 H s
17 -1.566623 1 C pz 44 1.551970 2 C px
Vector 53 Occ=0.000000D+00 E= 6.008033D-01
MO Center= 6.6D-01, -2.4D-01, -6.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.496892 2 C s 14 -2.408691 1 C s
39 -2.292479 2 C s 72 -2.185181 3 C s
42 2.046820 2 C pz 46 -1.863600 2 C pz
71 -1.763197 3 C pz 75 1.416474 3 C pz
10 1.177929 1 C s 91 -1.084001 4 H s
Vector 54 Occ=0.000000D+00 E= 6.061405D-01
MO Center= -2.7D-01, 2.0D-01, 9.4D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.700637 2 C s 39 16.427159 2 C s
10 -13.271285 1 C s 72 10.316679 3 C s
44 5.984341 2 C px 14 5.819645 1 C s
45 4.417436 2 C py 40 -4.228326 2 C px
35 -4.149257 2 C s 15 3.911584 1 C px
Vector 55 Occ=0.000000D+00 E= 6.317067D-01
MO Center= 4.9D-01, -4.0D-01, -4.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.825014 1 C s 39 -3.208139 2 C s
43 2.339962 2 C s 72 -1.839600 3 C s
13 -1.535855 1 C pz 100 -1.518601 5 H s
91 -1.170954 4 H s 6 -1.027555 1 C s
35 0.902569 2 C s 68 0.786599 3 C s
Vector 56 Occ=0.000000D+00 E= 6.852721D-01
MO Center= 1.8D-01, 1.1D-01, 6.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.582986 1 C s 10 -7.027167 1 C s
73 6.972877 3 C px 43 -6.408330 2 C s
45 -5.132363 2 C py 120 5.018823 7 H s
40 -4.792005 2 C px 140 -4.408751 9 H s
141 -4.250582 9 H s 44 -4.133543 2 C px
Vector 57 Occ=0.000000D+00 E= 6.874505D-01
MO Center= 1.1D-02, 8.0D-03, 2.1D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.756866 1 C s 43 -20.019243 2 C s
44 11.067236 2 C px 39 7.352008 2 C s
73 -6.374778 3 C px 72 5.232733 3 C s
45 5.029751 2 C py 15 4.482233 1 C px
130 -4.349337 8 H s 131 -3.799552 8 H s
Vector 58 Occ=0.000000D+00 E= 6.988199D-01
MO Center= 2.4D-01, -6.5D-02, -7.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.104879 1 C s 43 -6.767405 2 C s
44 2.794331 2 C px 15 2.162211 1 C px
10 -2.051649 1 C s 39 1.718360 2 C s
90 -1.660464 4 H s 11 -1.465558 1 C px
100 -1.330538 5 H s 40 -1.298577 2 C px
Vector 59 Occ=0.000000D+00 E= 7.188428D-01
MO Center= 7.6D-01, -2.4D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.143680 3 C s 43 -17.501682 2 C s
68 -14.731948 3 C s 39 12.849972 2 C s
44 -6.455380 2 C px 74 6.230256 3 C py
70 -6.098956 3 C py 14 -5.954231 1 C s
41 -5.714626 2 C py 45 5.414301 2 C py
Vector 60 Occ=0.000000D+00 E= 7.754187D-01
MO Center= 2.1D-01, -1.2D-01, 7.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.669253 2 C px 69 -3.139131 3 C px
43 -2.617036 2 C s 70 -2.422238 3 C py
139 2.123897 9 H s 44 -2.105612 2 C px
141 -2.031286 9 H s 73 1.922824 3 C px
72 1.895615 3 C s 131 1.897570 8 H s
Vector 61 Occ=0.000000D+00 E= 8.512134D-01
MO Center= -1.1D+00, 4.3D-01, -2.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.646672 3 C s 41 2.154311 2 C py
14 2.090598 1 C s 10 -1.676196 1 C s
72 -1.613626 3 C s 45 -1.108543 2 C py
39 -0.903747 2 C s 119 -0.884062 7 H s
121 0.818576 7 H s 12 -0.802786 1 C py
Vector 62 Occ=0.000000D+00 E= 8.797586D-01
MO Center= -3.3D-01, 4.0D-01, 9.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.714623 1 C s 68 -4.138945 3 C s
72 4.011989 3 C s 41 -3.889504 2 C py
14 -2.933004 1 C s 45 1.960863 2 C py
6 -1.898773 1 C s 119 1.665343 7 H s
27 -1.428302 1 C dyy 121 -1.390309 7 H s
Vector 63 Occ=0.000000D+00 E= 9.074367D-01
MO Center= 1.0D+00, -1.1D+00, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.662214 3 C px 73 -2.345018 3 C px
70 2.037351 3 C py 141 1.828657 9 H s
14 -1.747982 1 C s 131 -1.567521 8 H s
129 1.520922 8 H s 39 -1.505898 2 C s
139 -1.510506 9 H s 40 -1.226367 2 C px
Vector 64 Occ=0.000000D+00 E= 9.227599D-01
MO Center= -4.4D-01, 3.1D-01, -1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.730032 2 C s 68 -1.697521 3 C s
41 -1.670347 2 C py 42 -1.233787 2 C pz
69 1.004655 3 C px 43 -0.979515 2 C s
14 0.819843 1 C s 127 0.739785 7 H pz
72 0.659150 3 C s 13 0.614718 1 C pz
Vector 65 Occ=0.000000D+00 E= 9.269404D-01
MO Center= -2.1D-01, 4.1D-02, -1.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.931270 2 C s 10 -7.438824 1 C s
14 5.268286 1 C s 41 -5.186138 2 C py
68 -4.854989 3 C s 40 -3.757080 2 C px
69 3.715354 3 C px 43 -3.568631 2 C s
35 -3.177172 2 C s 11 -3.137329 1 C px
Vector 66 Occ=0.000000D+00 E= 9.900128D-01
MO Center= 6.5D-01, -3.5D-01, 9.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.298308 1 C s 28 -1.203609 1 C dyz
71 -1.206035 3 C pz 147 1.145699 9 H pz
43 -1.114700 2 C s 39 1.104249 2 C s
99 0.851505 5 H s 10 -0.801076 1 C s
89 -0.750457 4 H s 57 -0.727034 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.017870D+00
MO Center= 5.5D-01, -3.8D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.362039 3 C s 40 1.352513 2 C px
10 1.327453 1 C s 68 -1.198724 3 C s
137 1.161165 8 H pz 42 1.084518 2 C pz
71 -1.025444 3 C pz 41 -0.976609 2 C py
127 -0.902419 7 H pz 55 0.861158 2 C dxz
Vector 68 Occ=0.000000D+00 E= 1.025471D+00
MO Center= 1.5D-01, 7.3D-02, -5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.506022 3 C s 10 6.021815 1 C s
40 5.086214 2 C px 43 -4.069898 2 C s
68 -2.664073 3 C s 41 -2.197282 2 C py
45 2.149325 2 C py 109 -1.915139 6 H s
12 1.817829 1 C py 11 1.625879 1 C px
Vector 69 Occ=0.000000D+00 E= 1.082792D+00
MO Center= -3.1D-01, 2.5D-02, -1.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.081698 2 C s 68 -7.332218 3 C s
14 -5.763683 1 C s 72 -5.043565 3 C s
70 -2.733596 3 C py 45 -2.521318 2 C py
35 2.314712 2 C s 40 1.982410 2 C px
44 -1.927538 2 C px 69 1.886676 3 C px
Vector 70 Occ=0.000000D+00 E= 1.126662D+00
MO Center= -4.0D-02, 4.5D-02, 2.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.397091 1 C pz 86 2.045480 3 C dyz
42 -1.958985 2 C pz 39 -1.302154 2 C s
84 -1.096666 3 C dxz 90 -0.921154 4 H s
71 0.902855 3 C pz 57 0.844886 2 C dyz
117 -0.827016 6 H pz 26 0.802086 1 C dxz
Vector 71 Occ=0.000000D+00 E= 1.143931D+00
MO Center= 1.2D-01, 9.3D-02, -1.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.478902 3 C s 43 -4.963751 2 C s
64 -3.375847 3 C s 40 3.329991 2 C px
45 3.176166 2 C py 10 3.041881 1 C s
68 2.515319 3 C s 82 -2.457506 3 C dxx
87 -2.143292 3 C dzz 41 -2.034423 2 C py
Vector 72 Occ=0.000000D+00 E= 1.164070D+00
MO Center= -6.4D-01, 1.1D-01, 6.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.073862 1 C pz 99 2.286783 5 H s
68 -1.987877 3 C s 10 -1.730194 1 C s
17 -1.616294 1 C pz 89 -1.526566 4 H s
28 -1.514043 1 C dyz 43 1.496831 2 C s
101 -1.407872 5 H s 39 1.287553 2 C s
Vector 73 Occ=0.000000D+00 E= 1.171240D+00
MO Center= -7.7D-01, 6.2D-02, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.436882 1 C s 12 -3.702360 1 C py
41 3.691647 2 C py 43 -3.333895 2 C s
68 3.013535 3 C s 39 -2.750144 2 C s
10 2.690369 1 C s 44 2.244006 2 C px
69 -1.804269 3 C px 70 1.568910 3 C py
Vector 74 Occ=0.000000D+00 E= 1.215957D+00
MO Center= -5.6D-01, 8.0D-02, -7.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.414201 3 C s 10 8.147474 1 C s
72 5.520389 3 C s 43 -4.811284 2 C s
11 4.397070 1 C px 64 3.939614 3 C s
35 -2.882753 2 C s 6 -2.641319 1 C s
82 2.650139 3 C dxx 85 2.651680 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.245128D+00
MO Center= 6.7D-02, -8.0D-03, 2.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.176994 3 C s 10 -4.476474 1 C s
14 3.659441 1 C s 43 -3.400534 2 C s
35 -2.997610 2 C s 70 2.979320 3 C py
41 2.256123 2 C py 53 -2.193551 2 C dxx
40 -2.134958 2 C px 6 2.052131 1 C s
Vector 76 Occ=0.000000D+00 E= 1.285763D+00
MO Center= -1.9D-01, 3.8D-02, -2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.887658 1 C dxz 84 1.671226 3 C dxz
57 -1.465186 2 C dyz 28 -1.412376 1 C dyz
68 -1.256751 3 C s 72 1.057347 3 C s
117 0.861565 6 H pz 105 0.775121 5 H px
35 0.688409 2 C s 83 0.668852 3 C dxy
Vector 77 Occ=0.000000D+00 E= 1.301627D+00
MO Center= 3.1D-01, -2.4D-01, 3.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.069994 1 C s 68 -9.055533 3 C s
72 8.092997 3 C s 43 -6.972452 2 C s
40 5.944414 2 C px 70 -4.595903 3 C py
39 4.434785 2 C s 11 3.093330 1 C px
41 -3.066101 2 C py 73 -2.278577 3 C px
Vector 78 Occ=0.000000D+00 E= 1.339436D+00
MO Center= -3.6D-02, 4.1D-01, 2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.702445 1 C s 39 -7.004340 2 C s
40 4.327392 2 C px 43 3.792823 2 C s
27 -2.924413 1 C dyy 6 -2.623156 1 C s
14 -2.617057 1 C s 72 -2.551973 3 C s
68 -2.142357 3 C s 11 1.976293 1 C px
Vector 79 Occ=0.000000D+00 E= 1.354220D+00
MO Center= -3.8D-01, 1.0D-01, 1.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.649061 3 C s 10 -2.810549 1 C s
72 -2.432597 3 C s 13 2.027727 1 C pz
55 1.817409 2 C dxz 57 -1.806082 2 C dyz
86 -1.766981 3 C dyz 64 -1.728457 3 C s
90 -1.661738 4 H s 40 -1.601435 2 C px
Vector 80 Occ=0.000000D+00 E= 1.370496D+00
MO Center= -3.3D-01, 2.2D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.375692 3 C s 43 11.260320 2 C s
68 9.992486 3 C s 39 -7.081233 2 C s
64 -3.236834 3 C s 45 -2.691665 2 C py
87 -2.390848 3 C dzz 70 2.339228 3 C py
41 2.281340 2 C py 82 -2.156616 3 C dxx
Vector 81 Occ=0.000000D+00 E= 1.390222D+00
MO Center= -5.3D-01, 3.1D-01, -9.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.778742 2 C s 43 -7.996511 2 C s
68 -4.874686 3 C s 72 4.064476 3 C s
24 -3.677863 1 C dxx 6 -3.567656 1 C s
35 -3.160638 2 C s 40 -3.004366 2 C px
58 -2.751028 2 C dzz 56 -2.663900 2 C dyy
Vector 82 Occ=0.000000D+00 E= 1.434382D+00
MO Center= 8.2D-03, 2.8D-01, -1.5D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.423610 2 C s 43 -6.836348 2 C s
72 4.827044 3 C s 12 3.136434 1 C py
109 -3.031084 6 H s 129 2.436103 8 H s
110 -1.842287 6 H s 69 1.774746 3 C px
25 -1.756864 1 C dxy 83 -1.737871 3 C dxy
Vector 83 Occ=0.000000D+00 E= 1.446633D+00
MO Center= -7.9D-01, 4.6D-01, -4.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.345925 1 C dyz 99 -3.253698 5 H s
89 2.807037 4 H s 13 -2.526001 1 C pz
57 -2.424835 2 C dyz 10 -1.625793 1 C s
91 -1.557415 4 H s 107 -1.555799 5 H pz
9 -1.518150 1 C pz 84 1.289566 3 C dxz
Vector 84 Occ=0.000000D+00 E= 1.457760D+00
MO Center= 5.2D-01, -6.2D-02, 6.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.868541 2 C s 43 -4.434301 2 C s
44 -4.357469 2 C px 41 -4.257557 2 C py
10 -4.031031 1 C s 72 3.821025 3 C s
69 3.444841 3 C px 74 3.304352 3 C py
68 -3.037798 3 C s 140 -2.948490 9 H s
Vector 85 Occ=0.000000D+00 E= 1.487891D+00
MO Center= 3.9D-01, -2.0D-01, 4.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.632465 2 C s 68 -10.326037 3 C s
10 -9.242701 1 C s 72 6.165686 3 C s
43 -4.489661 2 C s 6 4.357072 1 C s
85 4.263812 3 C dyy 64 4.191568 3 C s
35 -3.998074 2 C s 29 3.925433 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.512492D+00
MO Center= 4.1D-01, -8.5D-01, 1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.405887 1 C s 68 6.929219 3 C s
43 -5.906264 2 C s 44 5.513293 2 C px
130 -3.781375 8 H s 10 3.716006 1 C s
39 -3.489860 2 C s 73 -2.737790 3 C px
129 -2.600455 8 H s 121 -2.551734 7 H s
Vector 87 Occ=0.000000D+00 E= 1.518751D+00
MO Center= -3.1D-01, -2.0D-02, -6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.038388 1 C dxz 14 -2.754688 1 C s
55 2.677547 2 C dxz 43 2.632080 2 C s
99 -2.520697 5 H s 89 1.679867 4 H s
13 -1.600600 1 C pz 44 -1.497809 2 C px
72 -1.371831 3 C s 86 -1.330235 3 C dyz
Vector 88 Occ=0.000000D+00 E= 1.530097D+00
MO Center= 3.3D-01, 3.5D-03, 1.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.857068 2 C s 14 10.640792 1 C s
39 8.400450 2 C s 10 7.384405 1 C s
44 5.069097 2 C px 73 -4.073421 3 C px
72 3.321168 3 C s 45 3.032351 2 C py
120 -3.003900 7 H s 40 2.388210 2 C px
Vector 89 Occ=0.000000D+00 E= 1.553596D+00
MO Center= -6.5D-01, -3.4D-02, -6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.810749 1 C s 14 6.506172 1 C s
39 -4.915891 2 C s 43 -3.268184 2 C s
90 -3.074873 4 H s 100 -3.030708 5 H s
73 2.622129 3 C px 120 2.564460 7 H s
45 -2.345896 2 C py 24 -2.112099 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.618690D+00
MO Center= -3.3D-01, 8.1D-04, -4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.563437 2 C s 43 -5.837813 2 C s
6 5.780380 1 C s 14 5.724402 1 C s
10 -5.454903 1 C s 68 -5.167274 3 C s
27 3.981693 1 C dyy 109 -3.902655 6 H s
29 3.432122 1 C dzz 139 3.274150 9 H s
Vector 91 Occ=0.000000D+00 E= 1.700820D+00
MO Center= -3.9D-01, 2.8D-01, -8.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.828449 1 C s 68 5.686293 3 C s
54 4.600682 2 C dxy 72 -4.475066 3 C s
6 4.140902 1 C s 25 3.657013 1 C dxy
10 -3.536950 1 C s 27 3.398268 1 C dyy
56 -2.612051 2 C dyy 24 2.496560 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.894881D+00
MO Center= 1.8D-01, -1.5D-01, 1.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.864147 7 H s 56 -7.871380 2 C dyy
82 7.187329 3 C dxx 139 -6.857679 9 H s
54 -6.739018 2 C dxy 39 5.541374 2 C s
35 -4.851602 2 C s 10 -4.526385 1 C s
68 -4.532192 3 C s 64 3.449991 3 C s
Vector 93 Occ=0.000000D+00 E= 1.967344D+00
MO Center= 4.9D-01, -2.9D-02, 4.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.596739 2 C dxx 129 6.503572 8 H s
64 -6.213858 3 C s 85 -5.959274 3 C dyy
43 5.782848 2 C s 6 -5.253829 1 C s
82 -4.839003 3 C dxx 10 4.761584 1 C s
14 -4.740669 1 C s 35 4.418541 2 C s
Vector 94 Occ=0.000000D+00 E= 2.596256D+00
MO Center= -1.1D+00, 1.1D-02, -8.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.736809 4 H s 99 -2.423527 5 H s
13 -1.680337 1 C pz 17 1.198882 1 C pz
88 -1.087255 4 H s 98 0.978349 5 H s
91 -0.921776 4 H s 39 0.854338 2 C s
9 -0.787232 1 C pz 101 0.759742 5 H s
Vector 95 Occ=0.000000D+00 E= 2.669150D+00
MO Center= -1.1D+00, 7.3D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.119381 2 C s 72 -4.771276 3 C s
109 -4.041660 6 H s 14 -3.033664 1 C s
12 2.243838 1 C py 39 -1.963138 2 C s
111 1.468507 6 H s 16 -1.384343 1 C py
45 -1.377446 2 C py 73 1.338533 3 C px
Vector 96 Occ=0.000000D+00 E= 2.720771D+00
MO Center= 2.3D-01, -2.6D-01, 1.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.723865 7 H s 129 -3.647352 8 H s
10 -3.380855 1 C s 14 3.272418 1 C s
39 2.415267 2 C s 72 -2.163583 3 C s
64 1.918588 3 C s 35 -1.886589 2 C s
56 -1.706190 2 C dyy 82 1.507735 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.766353D+00
MO Center= 5.7D-01, -5.1D-02, 6.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.202719 2 C pz 67 1.070801 3 C pz
34 -0.952932 2 C pz 63 -0.856853 3 C pz
26 -0.849679 1 C dxz 14 -0.596149 1 C s
43 0.596467 2 C s 55 -0.485564 2 C dxz
109 -0.446816 6 H s 91 -0.393688 4 H s
Vector 98 Occ=0.000000D+00 E= 2.834769D+00
MO Center= 1.4D+00, -3.3D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.055677 3 C s 139 5.045610 9 H s
43 -4.675849 2 C s 64 -2.554819 3 C s
45 2.254099 2 C py 85 -2.154975 3 C dyy
119 2.146018 7 H s 129 2.141911 8 H s
41 -1.936996 2 C py 145 -1.807996 9 H px
Vector 99 Occ=0.000000D+00 E= 2.885892D+00
MO Center= 5.4D-01, -2.9D-01, 9.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.323532 4 H s 67 -1.229377 3 C pz
38 1.217572 2 C pz 99 0.944615 5 H s
63 0.879294 3 C pz 13 0.857085 1 C pz
34 -0.841088 2 C pz 86 -0.687581 3 C dyz
17 -0.578410 1 C pz 9 0.573210 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.963579D+00
MO Center= 3.1D-01, -2.3D-01, 5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.542371 1 C s 43 -3.962981 2 C s
39 3.740135 2 C s 129 3.648376 8 H s
69 3.233792 3 C px 41 -2.919717 2 C py
40 -2.658560 2 C px 109 2.117259 6 H s
10 -1.945715 1 C s 72 1.866755 3 C s
Vector 101 Occ=0.000000D+00 E= 3.056455D+00
MO Center= -6.5D-01, 5.9D-02, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -4.319126 5 H s 6 4.231839 1 C s
89 -4.041881 4 H s 14 -3.841121 1 C s
109 -3.631882 6 H s 119 3.222735 7 H s
35 -2.791506 2 C s 64 2.789989 3 C s
39 2.664565 2 C s 68 -2.670749 3 C s
Vector 102 Occ=0.000000D+00 E= 3.089162D+00
MO Center= 3.2D-02, -1.0D-01, 6.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.098520 4 H s 13 -1.343884 1 C pz
78 -0.985323 3 C dxz 51 -0.916097 2 C dyz
99 -0.874236 5 H s 28 0.743921 1 C dyz
9 -0.654457 1 C pz 22 -0.592154 1 C dyz
57 0.577365 2 C dyz 88 -0.565775 4 H s
Vector 103 Occ=0.000000D+00 E= 3.147301D+00
MO Center= -2.7D-01, 3.5D-02, -4.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.007689 7 H s 35 -2.316597 2 C s
10 -2.302154 1 C s 43 -2.274537 2 C s
39 2.208885 2 C s 72 2.181730 3 C s
85 2.135516 3 C dyy 89 -2.037517 4 H s
99 -1.945938 5 H s 64 1.927759 3 C s
Vector 104 Occ=0.000000D+00 E= 3.163361D+00
MO Center= 5.8D-01, -4.1D-01, 7.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.808821 5 H s 80 -1.166210 3 C dyz
13 1.135186 1 C pz 26 -1.005126 1 C dxz
49 -0.834968 2 C dxz 119 -0.787324 7 H s
78 -0.766145 3 C dxz 86 0.733961 3 C dyz
9 0.716086 1 C pz 35 0.663355 2 C s
Vector 105 Occ=0.000000D+00 E= 3.173441D+00
MO Center= 1.5D-01, -8.9D-03, 9.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.559104 1 C s 53 2.176255 2 C dxx
35 1.991841 2 C s 119 -1.710957 7 H s
70 -1.583049 3 C py 85 -1.579455 3 C dyy
109 1.447716 6 H s 40 1.324191 2 C px
39 -1.167741 2 C s 6 -1.076163 1 C s
Vector 106 Occ=0.000000D+00 E= 3.191073D+00
MO Center= 4.1D-01, -4.0D-02, 4.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.129239 3 C s 64 -2.554150 3 C s
119 -2.307403 7 H s 139 1.977816 9 H s
82 -1.841492 3 C dxx 10 1.755417 1 C s
69 -1.437694 3 C px 109 -1.362315 6 H s
87 -1.343766 3 C dzz 54 -1.327494 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.210951D+00
MO Center= -7.0D-01, 1.1D-01, -6.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.520374 1 C dxz 89 1.489664 4 H s
28 1.172574 1 C dyz 20 -1.081867 1 C dxz
57 -0.951783 2 C dyz 68 0.816441 3 C s
99 -0.741955 5 H s 51 0.670228 2 C dyz
22 -0.583345 1 C dyz 80 -0.577986 3 C dyz
Vector 108 Occ=0.000000D+00 E= 3.321622D+00
MO Center= 4.1D-02, 2.3D-01, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.207657 2 C s 40 -1.772534 2 C px
10 -1.597911 1 C s 119 1.436500 7 H s
72 -1.247087 3 C s 69 1.138591 3 C px
83 0.994463 3 C dxy 27 0.949319 1 C dyy
25 -0.920396 1 C dxy 11 -0.891805 1 C px
Vector 109 Occ=0.000000D+00 E= 3.379659D+00
MO Center= 4.7D-01, 9.2D-02, 3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.510659 1 C s 40 3.137046 2 C px
39 -3.104547 2 C s 85 -2.130791 3 C dyy
72 1.809644 3 C s 83 -1.760237 3 C dxy
73 -1.712194 3 C px 69 -1.701363 3 C px
129 1.688651 8 H s 53 1.629019 2 C dxx
Vector 110 Occ=0.000000D+00 E= 3.402903D+00
MO Center= -1.1D-01, 4.2D-02, -2.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.531761 1 C s 40 1.052076 2 C px
39 -0.959695 2 C s 26 -0.906753 1 C dxz
49 -0.896986 2 C dxz 43 -0.856157 2 C s
72 0.830562 3 C s 55 0.775959 2 C dxz
14 0.759617 1 C s 78 0.732758 3 C dxz
Vector 111 Occ=0.000000D+00 E= 3.423989D+00
MO Center= 2.3D-01, -2.3D-01, 4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.984710 1 C s 72 5.656401 3 C s
68 -5.158232 3 C s 43 -4.413285 2 C s
40 3.560232 2 C px 11 2.872081 1 C px
6 -2.156031 1 C s 70 -1.803047 3 C py
27 -1.661115 1 C dyy 29 -1.625136 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.525710D+00
MO Center= -7.6D-01, 3.4D-01, -8.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.056924 3 C s 39 -3.491271 2 C s
41 3.039561 2 C py 139 -2.575826 9 H s
25 -2.190991 1 C dxy 89 2.032689 4 H s
72 -1.928190 3 C s 43 1.722036 2 C s
129 -1.729507 8 H s 64 1.619359 3 C s
Vector 113 Occ=0.000000D+00 E= 3.558367D+00
MO Center= -4.1D-01, 1.4D-01, -4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.230068 1 C dyz 13 -2.016666 1 C pz
99 -1.944202 5 H s 89 1.909349 4 H s
9 -1.730240 1 C pz 109 1.359647 6 H s
14 1.208502 1 C s 72 -1.146917 3 C s
55 -1.115870 2 C dxz 129 -1.049083 8 H s
Vector 114 Occ=0.000000D+00 E= 3.567765D+00
MO Center= -5.9D-01, 2.9D-01, -7.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.593358 1 C pz 99 2.501536 5 H s
89 -2.115900 4 H s 26 -1.860082 1 C dxz
13 1.270984 1 C pz 107 1.073327 5 H pz
5 -1.018062 1 C pz 68 0.977654 3 C s
28 -0.935675 1 C dyz 39 -0.792449 2 C s
Vector 115 Occ=0.000000D+00 E= 3.593113D+00
MO Center= 6.9D-01, -3.9D-01, 1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.653795 2 C s 129 -2.567714 8 H s
66 -2.410121 3 C py 14 2.389677 1 C s
44 1.794665 2 C px 43 -1.755953 2 C s
6 -1.665492 1 C s 70 -1.632896 3 C py
83 1.525270 3 C dxy 99 1.507504 5 H s
Vector 116 Occ=0.000000D+00 E= 3.594430D+00
MO Center= -6.1D-01, 1.6D-01, -1.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.605153 6 H s 119 2.564894 7 H s
8 -2.365390 1 C py 12 -2.268746 1 C py
54 -2.098250 2 C dxy 56 -1.884170 2 C dyy
35 -1.833476 2 C s 39 -1.790446 2 C s
72 -1.662877 3 C s 43 1.653996 2 C s
Vector 117 Occ=0.000000D+00 E= 3.667890D+00
MO Center= -2.3D-01, 3.7D-02, -1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.765810 8 H s 64 4.592769 3 C s
14 -3.908239 1 C s 53 -3.924910 2 C dxx
85 3.925220 3 C dyy 43 3.415212 2 C s
119 3.246636 7 H s 139 -3.200577 9 H s
82 2.856959 3 C dxx 83 2.822625 3 C dxy
Vector 118 Occ=0.000000D+00 E= 3.669321D+00
MO Center= 3.0D-01, -5.8D-02, 1.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.561950 4 H s 28 1.347175 1 C dyz
57 -1.276277 2 C dyz 99 -1.224535 5 H s
9 -1.153408 1 C pz 51 1.066749 2 C dyz
13 -1.006315 1 C pz 86 -0.982033 3 C dyz
49 -0.915615 2 C dxz 80 0.904224 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.724808D+00
MO Center= -8.5D-02, 1.7D-01, -1.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.642600 7 H s 72 3.137601 3 C s
109 -3.045482 6 H s 54 -2.968988 2 C dxy
37 -2.767107 2 C py 43 -2.364948 2 C s
25 -2.059542 1 C dxy 8 1.781636 1 C py
139 1.716635 9 H s 64 -1.663642 3 C s
Vector 120 Occ=0.000000D+00 E= 3.782839D+00
MO Center= 1.2D-01, -1.7D-01, -5.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.720216 2 C dxy 139 2.739224 9 H s
83 -2.606145 3 C dxy 70 2.235141 3 C py
68 2.177686 3 C s 39 -2.053065 2 C s
65 -2.018788 3 C px 66 1.843386 3 C py
41 1.709258 2 C py 37 1.673675 2 C py
Vector 121 Occ=0.000000D+00 E= 3.802666D+00
MO Center= -1.3D+00, 3.3D-01, -8.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.264841 2 C s 14 -0.911024 1 C s
56 0.866931 2 C dyy 129 -0.837427 8 H s
72 -0.778762 3 C s 83 0.754895 3 C dxy
114 0.681635 6 H pz 93 -0.629707 4 H py
35 0.566769 2 C s 119 -0.557108 7 H s
Vector 122 Occ=0.000000D+00 E= 3.834691D+00
MO Center= 3.7D-01, -1.8D-02, 5.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.450680 9 H s 82 -3.326912 3 C dxx
56 3.193771 2 C dyy 119 -2.853442 7 H s
6 2.194881 1 C s 14 -1.804472 1 C s
29 1.768665 1 C dzz 65 -1.661045 3 C px
99 -1.578178 5 H s 44 -1.525350 2 C px
Vector 123 Occ=0.000000D+00 E= 3.937475D+00
MO Center= 9.4D-01, -3.4D-01, 1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
144 0.668216 9 H pz 134 0.659035 8 H pz
55 0.647363 2 C dxz 124 0.618660 7 H pz
57 0.591861 2 C dyz 137 -0.579543 8 H pz
127 -0.570779 7 H pz 49 -0.479782 2 C dxz
86 -0.473862 3 C dyz 147 -0.472175 9 H pz
Vector 124 Occ=0.000000D+00 E= 3.938016D+00
MO Center= 6.1D-01, -4.6D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.163671 3 C s 14 -1.108519 1 C s
10 -1.032335 1 C s 65 1.036829 3 C px
139 -0.990265 9 H s 43 0.901555 2 C s
39 -0.859674 2 C s 53 -0.784802 2 C dxx
6 0.745063 1 C s 143 -0.733589 9 H py
Vector 125 Occ=0.000000D+00 E= 3.945844D+00
MO Center= -1.2D+00, 1.3D-03, -1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.876709 1 C dxz 9 -0.750390 1 C pz
102 -0.731162 5 H px 92 0.661121 4 H px
89 0.607518 4 H s 68 0.594664 3 C s
20 -0.548280 1 C dxz 105 0.547371 5 H px
97 -0.541820 4 H pz 99 -0.502478 5 H s
Vector 126 Occ=0.000000D+00 E= 3.992959D+00
MO Center= 1.2D+00, -1.1D+00, 2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.890268 3 C dxz 84 -0.890286 3 C dxz
134 0.765699 8 H pz 144 -0.744154 9 H pz
137 -0.677332 8 H pz 147 0.661855 9 H pz
86 -0.647485 3 C dyz 80 0.632073 3 C dyz
55 0.251151 2 C dxz 72 0.185913 3 C s
Vector 127 Occ=0.000000D+00 E= 4.018780D+00
MO Center= 8.0D-01, 2.6D-01, 6.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.858154 7 H pz 57 0.810976 2 C dyz
127 -0.796815 7 H pz 51 -0.733226 2 C dyz
144 -0.538080 9 H pz 147 0.504851 9 H pz
134 -0.472188 8 H pz 42 0.466919 2 C pz
84 -0.454700 3 C dxz 13 -0.423299 1 C pz
Vector 128 Occ=0.000000D+00 E= 4.046466D+00
MO Center= -6.3D-01, 2.6D-01, -7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.918111 1 C s 39 -3.302863 2 C s
68 2.140154 3 C s 72 -1.698111 3 C s
119 1.401193 7 H s 36 -1.387448 2 C px
139 -1.380777 9 H s 11 -1.305528 1 C px
7 -1.296220 1 C px 43 -1.252273 2 C s
Vector 129 Occ=0.000000D+00 E= 4.078252D+00
MO Center= -6.5D-01, 8.6D-02, -5.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.033259 3 C s 43 2.967739 2 C s
39 -1.624010 2 C s 45 -1.307138 2 C py
83 1.191805 3 C dxy 6 1.027844 1 C s
56 0.966762 2 C dyy 82 -0.939602 3 C dxx
54 0.914964 2 C dxy 53 -0.896019 2 C dxx
Vector 130 Occ=0.000000D+00 E= 4.111754D+00
MO Center= -1.4D+00, 7.5D-01, -7.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.044439 1 C pz 28 0.957125 1 C dyz
114 0.934654 6 H pz 117 -0.920656 6 H pz
22 -0.613866 1 C dyz 9 -0.547707 1 C pz
20 0.531304 1 C dxz 93 0.486074 4 H py
42 -0.434401 2 C pz 26 -0.419985 1 C dxz
Vector 131 Occ=0.000000D+00 E= 4.122632D+00
MO Center= -3.4D-02, 4.5D-01, -4.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.444393 1 C s 40 2.340993 2 C px
72 2.206847 3 C s 119 -1.645068 7 H s
27 -1.602551 1 C dyy 39 -1.558869 2 C s
43 -1.527549 2 C s 109 1.406803 6 H s
35 1.386280 2 C s 54 -1.359996 2 C dxy
Vector 132 Occ=0.000000D+00 E= 4.161513D+00
MO Center= -5.3D-01, 1.5D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.832720 3 C dyy 129 1.833030 8 H s
53 1.699351 2 C dxx 12 1.339775 1 C py
54 -1.247923 2 C dxy 119 1.155741 7 H s
83 -1.143986 3 C dxy 56 -1.106025 2 C dyy
64 -1.110927 3 C s 40 -0.984048 2 C px
Vector 133 Occ=0.000000D+00 E= 4.236683D+00
MO Center= 1.8D-01, 4.6D-01, -1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.795052 3 C s 41 3.107567 2 C py
10 -2.918658 1 C s 39 -2.699519 2 C s
72 -2.311093 3 C s 40 -2.280884 2 C px
70 1.842573 3 C py 43 1.747571 2 C s
85 -1.390306 3 C dyy 64 -1.367701 3 C s
Vector 134 Occ=0.000000D+00 E= 4.290961D+00
MO Center= -5.1D-01, -4.0D-01, -7.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.344632 2 C s 68 -3.744079 3 C s
10 -3.063526 1 C s 72 2.102093 3 C s
35 -1.925325 2 C s 43 -1.927024 2 C s
119 1.833385 7 H s 56 -1.716801 2 C dyy
82 1.676157 3 C dxx 64 1.551400 3 C s
Vector 135 Occ=0.000000D+00 E= 4.441210D+00
MO Center= -6.0D-02, -4.6D-02, -1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.105994 9 H s 39 2.929328 2 C s
43 -2.420882 2 C s 68 -2.423226 3 C s
82 -2.373420 3 C dxx 14 2.356810 1 C s
119 -1.990466 7 H s 54 1.676262 2 C dxy
129 1.661111 8 H s 145 -1.353604 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641746D+00
MO Center= 7.0D-01, -3.6D-01, 9.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.426474 1 C s 43 -3.664042 2 C s
68 2.553439 3 C s 129 -2.379139 8 H s
44 1.926981 2 C px 85 1.852050 3 C dyy
53 -1.834627 2 C dxx 35 -1.666832 2 C s
139 -1.663641 9 H s 6 1.450723 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903052D+00
MO Center= 7.4D-02, 3.0D-01, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.005566 2 C dxx 139 1.758549 9 H s
6 -1.724690 1 C s 7 -1.644423 1 C px
14 -1.582834 1 C s 24 -1.482576 1 C dxx
36 -1.407602 2 C px 10 1.389226 1 C s
64 -1.314808 3 C s 82 -1.314195 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.048444D+00
MO Center= -1.4D+00, 6.1D-02, -1.6D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.378128 1 C pz 22 -1.177524 1 C dyz
20 -0.986685 1 C dxz 99 0.871421 5 H s
89 -0.841649 4 H s 104 0.756557 5 H pz
94 0.675499 4 H pz 90 0.542194 4 H s
100 -0.518295 5 H s 72 -0.486193 3 C s
Vector 139 Occ=0.000000D+00 E= 5.084854D+00
MO Center= 3.7D-01, -6.4D-01, 5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.595787 2 C s 73 1.828583 3 C px
44 -1.731928 2 C px 119 1.736417 7 H s
72 -1.681107 3 C s 14 -1.582414 1 C s
66 -1.330186 3 C py 130 1.224160 8 H s
45 -1.216307 2 C py 37 -1.046813 2 C py
Vector 140 Occ=0.000000D+00 E= 5.141811D+00
MO Center= -8.7D-01, 5.0D-01, -6.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.002472 2 C dxy 72 -1.807468 3 C s
43 1.725522 2 C s 8 1.512399 1 C py
109 -1.118179 6 H s 44 1.041643 2 C px
66 0.915845 3 C py 113 0.916218 6 H py
19 -0.863668 1 C dxy 74 -0.863548 3 C py
Vector 141 Occ=0.000000D+00 E= 5.192254D+00
MO Center= 8.7D-01, -6.7D-03, 9.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.418889 2 C py 66 2.173072 3 C py
43 -2.061029 2 C s 83 -1.961698 3 C dxy
65 -1.825152 3 C px 54 1.623380 2 C dxy
35 -1.449360 2 C s 39 1.349007 2 C s
72 1.256426 3 C s 129 1.248864 8 H s
Vector 142 Occ=0.000000D+00 E= 8.651354D+00
MO Center= 6.9D-01, -2.0D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.322797 3 C s 39 4.629312 2 C s
35 4.477364 2 C s 43 -4.296940 2 C s
68 3.377580 3 C s 14 2.858347 1 C s
76 -2.277725 3 C dxx 79 -2.254041 3 C dyy
81 -2.259309 3 C dzz 47 -2.232317 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.815215D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.150070 1 C s 6 6.543619 1 C s
21 -3.147316 1 C dyy 23 -3.154933 1 C dzz
18 -3.116269 1 C dxx 43 -2.712866 2 C s
27 -2.539064 1 C dyy 29 -2.434752 1 C dzz
24 -2.415326 1 C dxx 14 1.881973 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954703D+00
MO Center= 6.0D-01, -1.5D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.876974 2 C s 68 -5.895357 3 C s
35 4.351506 2 C s 64 -4.275168 3 C s
72 3.253318 3 C s 43 -3.112561 2 C s
10 -2.729430 1 C s 50 -2.299087 2 C dyy
52 -2.287912 2 C dzz 47 -2.253475 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463760D+01
MO Center= 6.7D-01, -2.3D-01, 8.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.132510 2 C s 43 -5.146503 2 C s
64 4.905435 3 C s 68 4.476437 3 C s
35 3.578520 2 C s 14 3.439985 1 C s
60 -3.236974 3 C s 31 -2.939438 2 C s
53 -2.062564 2 C dxx 56 -2.039573 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532966D+01
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.694129 1 C s 6 5.805900 1 C s
2 -4.465579 1 C s 27 -2.838043 1 C dyy
23 -2.741884 1 C dzz 21 -2.721414 1 C dyy
18 -2.690954 1 C dxx 24 -2.678059 1 C dxx
29 -2.617125 1 C dzz 1 2.507499 1 C s
Vector 147 Occ=0.000000D+00 E= 3.564226D+01
MO Center= 6.5D-01, -1.4D-01, 7.5D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.373120 2 C s 68 -7.002677 3 C s
43 -4.645631 2 C s 72 4.386400 3 C s
35 4.157400 2 C s 64 -3.804967 3 C s
31 -3.398787 2 C s 60 3.075698 3 C s
53 -2.412988 2 C dxx 58 -2.337674 2 C dzz
center of mass
--------------
x = 0.05164187 y = -0.00171730 z = 0.00514889
moments of inertia (a.u.)
------------------
69.401615141229 59.449736530445 -19.372913350739
59.449736530445 165.161885673454 9.834213956489
-19.372913350739 9.834213956489 218.246340851947
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.146988 -0.073494 -0.073494 -0.000000
1 0 1 0 0.064083 0.032042 0.032042 0.000000
1 0 0 1 -0.019960 -0.009980 -0.009980 0.000000
2 2 0 0 -14.640872 -58.041967 -58.041967 101.443062
2 1 1 0 0.060326 17.731106 17.731106 -35.401886
2 1 0 1 0.188827 -5.984274 -5.984274 12.157375
2 0 2 0 -14.228549 -28.812507 -28.812507 43.396466
2 0 1 1 -0.135859 3.019961 3.019961 -6.175781
2 0 0 2 -16.370647 -11.755030 -11.755030 7.139413
Task times cpu: 17.4s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17389088 0.38317871 -0.14347833
2 C 6.0000 0.31651413 0.35321771 0.00572367
3 C 6.0000 1.05036013 -0.74292529 0.15732467
4 H 1.0000 -1.66020488 -0.22821229 0.62004767
5 H 1.0000 -1.47567988 -0.02637629 -1.11096933
6 H 1.0000 -1.56312588 1.39827071 -0.06883833
7 H 1.0000 0.81599113 1.31739571 -0.00509333
8 H 1.0000 0.60057713 -1.72830929 0.17662567
9 H 1.0000 2.12454213 -0.69359529 0.27080767
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8629802915
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22834
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62066
18 Bend 4 1 6 108.32885
19 Bend 5 1 6 108.12107
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 48.41782
24 Torsion 3 2 1 5 -70.00215
25 Torsion 3 2 1 6 169.48322
26 Torsion 4 1 2 7 -131.02415
27 Torsion 5 1 2 7 110.55588
28 Torsion 6 1 2 7 -9.95875
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17389088 0.38317871 -0.14347833
C 0.31651413 0.35321771 0.00572367
C 1.05036013 -0.74292529 0.15732467
H -1.66020488 -0.22821229 0.62004767
H -1.47567988 -0.02637629 -1.11096933
H -1.56312588 1.39827071 -0.06883833
H 0.81599113 1.31739571 -0.00509333
H 0.60057713 -1.72830929 0.17662567
H 2.12454213 -0.69359529 0.27080767
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 15.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 674.0
Time prior to 1st pass: 674.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9484847208 -1.89D+02 4.28D-04 8.11D-03 678.2
d= 0,ls=0.0,diis 2 -117.9500242483 -1.54D-03 5.97D-05 5.54D-05 682.3
d= 0,ls=0.0,diis 3 -117.9500405592 -1.63D-05 1.15D-05 1.61D-06 686.5
d= 0,ls=0.0,diis 4 -117.9500403969 1.62D-07 5.77D-06 3.15D-06 690.9
Total DFT energy = -117.950040396868
One electron energy = -297.148299732552
Coulomb energy = 126.845314341051
Exchange-Corr. energy = -18.510035296902
Nuclear repulsion energy = 70.862980291535
Numeric. integr. density = 24.000006475828
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017832D+01
MO Center= 3.2D-01, 3.5D-01, 5.8D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564828 2 C s 31 0.452880 2 C s
39 0.069266 2 C s 43 -0.047829 2 C s
35 0.029970 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016860D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452965 1 C s
10 0.059412 1 C s 6 0.035017 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016240D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452938 3 C s
68 0.058508 3 C s 64 0.036580 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907746D-01
MO Center= 7.9D-02, 6.1D-02, 3.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343537 2 C s 64 0.256530 3 C s
6 0.254375 1 C s 39 0.137453 2 C s
31 -0.128602 2 C s 60 -0.096639 3 C s
68 0.096917 3 C s 2 -0.093541 1 C s
30 -0.086604 2 C s 10 0.083224 1 C s
Vector 5 Occ=2.000000D+00 E=-6.893925D-01
MO Center= -2.6D-01, 3.7D-03, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340868 1 C s 64 -0.307965 3 C s
10 0.150129 1 C s 2 -0.126062 1 C s
68 -0.115225 3 C s 36 -0.111789 2 C px
60 0.110615 3 C s 109 0.087656 6 H s
1 -0.084109 1 C s 32 -0.080090 2 C px
Vector 6 Occ=2.000000D+00 E=-5.572556D-01
MO Center= 3.8D-01, -7.3D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301555 2 C s 64 -0.233351 3 C s
119 0.138141 7 H s 39 0.134065 2 C s
6 -0.129214 1 C s 129 -0.116277 8 H s
66 0.115170 3 C py 118 0.114420 7 H s
68 -0.108788 3 C s 31 -0.101808 2 C s
Vector 7 Occ=2.000000D+00 E=-4.708000D-01
MO Center= 4.5D-01, 1.2D-02, 6.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204311 3 C px 139 0.172863 9 H s
37 0.161888 2 C py 61 0.150643 3 C px
8 0.125313 1 C py 109 0.124608 6 H s
138 0.124572 9 H s 119 0.120527 7 H s
33 0.119345 2 C py 69 0.095555 3 C px
Vector 8 Occ=2.000000D+00 E=-4.282258D-01
MO Center= 5.9D-03, -3.3D-01, 2.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222654 3 C py 129 -0.183509 8 H s
36 0.171985 2 C px 62 0.163566 3 C py
7 -0.154317 1 C px 128 -0.125920 8 H s
32 0.120807 2 C px 8 -0.119293 1 C py
37 -0.116584 2 C py 70 0.112983 3 C py
Vector 9 Occ=2.000000D+00 E=-4.168110D-01
MO Center= -1.1D+00, 1.7D-01, -2.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274321 1 C pz 99 -0.208767 5 H s
5 0.195744 1 C pz 89 0.176523 4 H s
13 0.167839 1 C pz 98 -0.146873 5 H s
88 0.123233 4 H s 38 0.109196 2 C pz
100 -0.089512 5 H s 90 0.077542 4 H s
Vector 10 Occ=2.000000D+00 E=-3.774414D-01
MO Center= -5.0D-01, 3.6D-01, 1.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.218486 1 C py 109 0.212603 6 H s
65 -0.157878 3 C px 4 0.156221 1 C py
108 0.153786 6 H s 12 0.147157 1 C py
37 -0.126310 2 C py 139 -0.121778 9 H s
61 -0.115783 3 C px 110 0.113155 6 H s
Vector 11 Occ=2.000000D+00 E=-3.479529D-01
MO Center= 3.1D-01, -3.1D-04, 4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.184778 7 H s 7 0.171885 1 C px
36 -0.164388 2 C px 129 -0.143456 8 H s
37 -0.133492 2 C py 118 -0.133382 7 H s
139 0.133695 9 H s 3 0.118511 1 C px
65 0.113783 3 C px 66 0.114005 3 C py
Vector 12 Occ=2.000000D+00 E=-2.611205D-01
MO Center= 5.2D-01, -2.2D-01, 5.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274946 3 C pz 38 0.252711 2 C pz
71 0.235318 3 C pz 42 0.214518 2 C pz
63 0.182968 3 C pz 34 0.167393 2 C pz
99 0.098032 5 H s 9 -0.086637 1 C pz
100 0.084128 5 H s 89 -0.075488 4 H s
Vector 13 Occ=0.000000D+00 E=-6.718625D-03
MO Center= 4.1D-01, -3.6D-01, 4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.722793 4 H s 101 -0.718627 5 H s
75 0.672488 3 C pz 46 -0.633545 2 C pz
42 -0.384850 2 C pz 71 0.346474 3 C pz
72 -0.324389 3 C s 100 -0.261157 5 H s
38 -0.259769 2 C pz 90 0.248922 4 H s
Vector 14 Occ=0.000000D+00 E=-4.475656D-03
MO Center= -6.2D-01, 4.2D-01, -9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.830345 1 C s 43 -3.818373 2 C s
72 2.689293 3 C s 44 1.668474 2 C px
121 -1.427630 7 H s 45 1.124082 2 C py
131 -1.118061 8 H s 111 -1.057073 6 H s
101 -0.987516 5 H s 91 -0.962130 4 H s
Vector 15 Occ=0.000000D+00 E= 1.507160D-02
MO Center= 4.7D-01, 4.9D-01, 3.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.360546 1 C s 121 2.689483 7 H s
72 -2.333685 3 C s 141 1.529986 9 H s
43 -1.447826 2 C s 45 -1.440300 2 C py
91 -1.282186 4 H s 101 -1.147513 5 H s
131 -0.659940 8 H s 111 -0.512203 6 H s
Vector 16 Occ=0.000000D+00 E= 1.716544D-02
MO Center= 4.6D-01, -5.9D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -2.197599 8 H s 72 2.110159 3 C s
111 1.884937 6 H s 141 -1.637544 9 H s
43 -1.299116 2 C s 121 1.116224 7 H s
74 -0.563586 3 C py 16 -0.555298 1 C py
15 0.516531 1 C px 45 -0.417553 2 C py
Vector 17 Occ=0.000000D+00 E= 3.947083D-02
MO Center= -1.4D+00, -8.9D-02, -8.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.270102 2 C s 101 -3.863398 5 H s
72 -3.602042 3 C s 91 2.335899 4 H s
111 1.670670 6 H s 17 -1.354929 1 C pz
73 1.193939 3 C px 14 -1.120519 1 C s
45 -0.946576 2 C py 46 0.801778 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.560731D-02
MO Center= 8.8D-01, -3.9D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.077669 9 H s 43 5.691866 2 C s
131 -5.118348 8 H s 121 -4.823106 7 H s
73 -3.598160 3 C px 44 3.466146 2 C px
74 -3.144573 3 C py 72 -3.103286 3 C s
45 1.742422 2 C py 111 1.169897 6 H s
Vector 19 Occ=0.000000D+00 E= 5.121548D-02
MO Center= -9.2D-01, 9.0D-02, 5.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.250658 2 C s 72 -5.313630 3 C s
111 4.485695 6 H s 91 -3.540826 4 H s
131 3.248572 8 H s 14 -2.577456 1 C s
73 2.277499 3 C px 16 -1.915240 1 C py
141 -1.491960 9 H s 101 -1.276053 5 H s
Vector 20 Occ=0.000000D+00 E= 7.961912D-02
MO Center= -8.5D-01, -1.5D-01, 2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.426583 3 C s 43 -6.190546 2 C s
45 3.646900 2 C py 16 -2.517216 1 C py
74 2.459207 3 C py 44 -2.368309 2 C px
14 -2.267477 1 C s 15 -2.133155 1 C px
101 -1.821113 5 H s 131 1.536765 8 H s
Vector 21 Occ=0.000000D+00 E= 8.763549D-02
MO Center= 5.1D-01, -2.6D-01, -6.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.879670 2 C s 72 -3.770773 3 C s
91 2.317424 4 H s 14 -1.979076 1 C s
45 -1.863557 2 C py 101 -1.616698 5 H s
16 1.123607 1 C py 121 1.027386 7 H s
73 0.980915 3 C px 74 -0.826961 3 C py
Vector 22 Occ=0.000000D+00 E= 9.124762D-02
MO Center= 3.9D-02, 2.4D-02, -1.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.571131 2 C s 14 -17.465741 1 C s
72 -17.402638 3 C s 45 -8.110650 2 C py
121 7.206728 7 H s 73 6.189479 3 C px
44 -5.641828 2 C px 15 -5.439396 1 C px
141 -3.905384 9 H s 131 3.114289 8 H s
Vector 23 Occ=0.000000D+00 E= 1.093819D-01
MO Center= -4.5D-01, 7.2D-01, -4.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.710556 2 C s 72 -5.121749 3 C s
14 -5.013993 1 C s 91 -3.703914 4 H s
101 3.137479 5 H s 17 3.008932 1 C pz
45 -2.769300 2 C py 131 1.944443 8 H s
15 -1.779932 1 C px 141 -1.535882 9 H s
Vector 24 Occ=0.000000D+00 E= 1.143345D-01
MO Center= 6.3D-02, 3.8D-01, 7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.762261 3 C s 14 -4.816128 1 C s
44 -4.679689 2 C px 45 3.880317 2 C py
16 -2.543091 1 C py 91 -2.067675 4 H s
43 1.525510 2 C s 101 1.524634 5 H s
17 1.503026 1 C pz 131 -1.422644 8 H s
Vector 25 Occ=0.000000D+00 E= 1.236343D-01
MO Center= -9.1D-01, 3.9D-01, -1.0D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.286284 1 C s 111 -3.553225 6 H s
91 -2.786324 4 H s 141 -2.705332 9 H s
44 2.526246 2 C px 101 -2.481275 5 H s
72 2.154859 3 C s 15 -1.332058 1 C px
39 -1.326454 2 C s 68 -1.325556 3 C s
Vector 26 Occ=0.000000D+00 E= 1.363952D-01
MO Center= 4.1D-01, 6.8D-01, 5.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.782269 1 C s 72 -8.720976 3 C s
121 6.302691 7 H s 45 -5.340042 2 C py
43 -2.875308 2 C s 91 -2.602485 4 H s
74 -2.060495 3 C py 141 1.857947 9 H s
101 -1.822431 5 H s 131 -1.658045 8 H s
Vector 27 Occ=0.000000D+00 E= 1.390441D-01
MO Center= 4.2D-01, -4.3D-02, -6.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.993254 1 C s 44 6.330268 2 C px
72 -5.376348 3 C s 17 4.540462 1 C pz
74 -3.686574 3 C py 101 3.443424 5 H s
46 -3.262836 2 C pz 15 3.132133 1 C px
131 -2.932954 8 H s 75 2.651136 3 C pz
Vector 28 Occ=0.000000D+00 E= 1.401862D-01
MO Center= 3.3D-01, -3.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.723107 1 C s 72 -12.132754 3 C s
44 6.099317 2 C px 141 4.331490 9 H s
43 -4.241634 2 C s 111 -4.258795 6 H s
16 3.153047 1 C py 73 -2.685639 3 C px
131 2.628606 8 H s 101 2.413563 5 H s
Vector 29 Occ=0.000000D+00 E= 1.440968D-01
MO Center= 5.0D-01, -6.3D-01, 7.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.298986 1 C s 72 -24.596899 3 C s
44 18.241185 2 C px 74 -10.940674 3 C py
15 9.020785 1 C px 131 -7.079709 8 H s
45 -5.804138 2 C py 46 4.193917 2 C pz
91 4.139704 4 H s 16 2.210841 1 C py
Vector 30 Occ=0.000000D+00 E= 1.590131D-01
MO Center= 1.0D+00, -6.0D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.937175 3 C px 141 -10.195424 9 H s
131 9.163100 8 H s 14 8.145404 1 C s
72 -8.056780 3 C s 45 -7.278132 2 C py
121 6.670066 7 H s 74 4.685948 3 C py
43 -3.983894 2 C s 44 -3.805154 2 C px
Vector 31 Occ=0.000000D+00 E= 1.700382D-01
MO Center= -1.3D-01, 2.4D-01, -3.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.980631 2 C s 72 -31.064970 3 C s
44 6.501361 2 C px 111 6.447349 6 H s
74 -6.329352 3 C py 121 -5.123598 7 H s
101 -4.142202 5 H s 73 4.015153 3 C px
16 -3.816346 1 C py 45 -3.380585 2 C py
Vector 32 Occ=0.000000D+00 E= 1.858855D-01
MO Center= -1.2D+00, -5.0D-02, 9.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.023465 3 C s 43 -15.016907 2 C s
45 7.192781 2 C py 74 4.470655 3 C py
91 -4.374833 4 H s 121 -3.393979 7 H s
101 3.005694 5 H s 44 -2.459857 2 C px
17 2.115642 1 C pz 90 2.093275 4 H s
Vector 33 Occ=0.000000D+00 E= 2.005300D-01
MO Center= -1.9D-01, -1.3D-01, 7.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.098183 3 C s 43 -25.345243 2 C s
45 11.080631 2 C py 74 8.007547 3 C py
44 -7.607562 2 C px 14 -4.254525 1 C s
73 -4.159082 3 C px 68 -2.844772 3 C s
111 -2.714438 6 H s 121 -2.625679 7 H s
Vector 34 Occ=0.000000D+00 E= 2.143045D-01
MO Center= 7.0D-01, -2.1D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.618206 2 C s 14 -33.202647 1 C s
72 -30.570909 3 C s 44 -10.548828 2 C px
45 -10.006494 2 C py 15 -9.268897 1 C px
121 5.108842 7 H s 73 4.444435 3 C px
140 3.503427 9 H s 39 -3.451188 2 C s
Vector 35 Occ=0.000000D+00 E= 2.236600D-01
MO Center= -2.9D-01, 4.2D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.249551 2 C s 72 -22.017465 3 C s
73 7.974925 3 C px 45 -4.793709 2 C py
141 -3.853424 9 H s 74 -2.804954 3 C py
110 2.726686 6 H s 120 -2.689404 7 H s
16 -2.412781 1 C py 100 -2.337725 5 H s
Vector 36 Occ=0.000000D+00 E= 2.571547D-01
MO Center= -4.9D-01, 1.3D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.228141 1 C s 44 16.012286 2 C px
43 -15.030821 2 C s 15 8.090341 1 C px
72 -6.528953 3 C s 74 -6.380367 3 C py
121 -6.286532 7 H s 73 -5.973839 3 C px
131 -5.907691 8 H s 141 4.920788 9 H s
Vector 37 Occ=0.000000D+00 E= 3.000048D-01
MO Center= -9.5D-01, 3.2D-01, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.028268 1 C s 43 -16.623313 2 C s
10 7.680868 1 C s 73 6.581464 3 C px
121 6.086263 7 H s 45 -5.999679 2 C py
39 -5.804276 2 C s 141 -5.340768 9 H s
100 -5.209006 5 H s 90 -5.054782 4 H s
Vector 38 Occ=0.000000D+00 E= 3.461947D-01
MO Center= 2.7D-01, -1.3D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.229247 1 C s 44 14.872684 2 C px
43 -12.581393 2 C s 73 -11.293264 3 C px
131 -7.857972 8 H s 74 -7.666894 3 C py
45 7.234897 2 C py 141 6.597124 9 H s
121 -6.200197 7 H s 10 6.092752 1 C s
Vector 39 Occ=0.000000D+00 E= 3.578974D-01
MO Center= 4.1D-01, -5.9D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.706184 3 C s 43 -10.038514 2 C s
68 -9.195719 3 C s 39 7.942204 2 C s
44 -5.394861 2 C px 74 4.654544 3 C py
45 4.538320 2 C py 41 -4.372994 2 C py
70 -4.065471 3 C py 14 -3.864864 1 C s
Vector 40 Occ=0.000000D+00 E= 4.162508D-01
MO Center= 1.9D-01, 3.7D-01, -2.6D-04, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.206243 3 C s 43 10.879182 2 C s
45 -6.937035 2 C py 68 -6.100458 3 C s
73 4.727850 3 C px 121 3.586292 7 H s
141 -3.232781 9 H s 64 2.642802 3 C s
10 2.433241 1 C s 90 -2.279078 4 H s
Vector 41 Occ=0.000000D+00 E= 4.302297D-01
MO Center= -2.4D-01, -4.0D-02, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.940771 2 C s 14 -9.088622 1 C s
39 -5.324818 2 C s 72 -4.626042 3 C s
10 -3.719105 1 C s 73 -3.342726 3 C px
141 3.245484 9 H s 35 2.545729 2 C s
74 -2.440390 3 C py 130 -2.248329 8 H s
Vector 42 Occ=0.000000D+00 E= 4.372683D-01
MO Center= 3.7D-02, 1.9D-01, -6.9D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.168705 3 C s 43 -6.250642 2 C s
10 5.156308 1 C s 45 4.489910 2 C py
39 -4.161672 2 C s 121 -3.275678 7 H s
74 2.979356 3 C py 120 -2.658272 7 H s
110 -2.279986 6 H s 68 -1.716128 3 C s
Vector 43 Occ=0.000000D+00 E= 4.497496D-01
MO Center= -9.8D-01, 3.6D-01, -1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.687880 2 C s 72 -14.354189 3 C s
45 -5.934686 2 C py 14 -3.734816 1 C s
17 -3.437326 1 C pz 68 -3.395231 3 C s
74 -3.173590 3 C py 10 -2.521951 1 C s
100 -2.438433 5 H s 73 2.321036 3 C px
Vector 44 Occ=0.000000D+00 E= 4.736500D-01
MO Center= -4.9D-01, 1.3D-01, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.222552 2 C s 72 -8.131616 3 C s
14 -3.075464 1 C s 45 -2.620909 2 C py
73 2.377488 3 C px 91 -1.710850 4 H s
16 -1.689025 1 C py 111 1.542269 6 H s
10 -1.516014 1 C s 74 -1.287653 3 C py
Vector 45 Occ=0.000000D+00 E= 4.980677D-01
MO Center= 5.1D-01, -6.4D-01, 1.4D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.786776 3 C s 43 -13.129670 2 C s
45 5.846316 2 C py 14 4.654534 1 C s
10 4.360230 1 C s 68 -3.380568 3 C s
140 -2.903988 9 H s 16 -2.801034 1 C py
131 -2.394977 8 H s 121 -2.274885 7 H s
Vector 46 Occ=0.000000D+00 E= 5.323687D-01
MO Center= 3.4D-01, -7.0D-02, 6.5D-03, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.567980 2 C s 10 -8.345466 1 C s
14 -8.220612 1 C s 72 -5.267608 3 C s
120 -2.721560 7 H s 6 2.475704 1 C s
121 -2.352802 7 H s 130 2.347913 8 H s
100 2.025243 5 H s 45 1.788483 2 C py
Vector 47 Occ=0.000000D+00 E= 5.344945D-01
MO Center= 5.6D-01, -2.0D-02, 6.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.234023 2 C s 14 -6.892369 1 C s
10 -6.383147 1 C s 72 -5.113851 3 C s
39 2.827492 2 C s 120 -2.478847 7 H s
130 1.999100 8 H s 6 1.961682 1 C s
110 1.573909 6 H s 121 -1.503419 7 H s
Vector 48 Occ=0.000000D+00 E= 5.466491D-01
MO Center= 7.7D-01, -8.0D-01, 1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.746411 3 C s 72 -11.277812 3 C s
43 5.679323 2 C s 14 4.889377 1 C s
39 -4.688068 2 C s 64 -4.176471 3 C s
10 3.471549 1 C s 44 2.682338 2 C px
140 -2.674094 9 H s 85 -2.327829 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.540567D-01
MO Center= -1.2D+00, 2.2D-01, -4.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.807056 1 C s 6 -4.737426 1 C s
100 -3.255272 5 H s 39 -3.087600 2 C s
14 2.928958 1 C s 24 -2.903858 1 C dxx
27 -2.455849 1 C dyy 90 -2.362399 4 H s
44 2.313368 2 C px 29 -2.270500 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.585880D-01
MO Center= 6.2D-01, 3.9D-01, -6.8D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.642458 2 C s 39 -10.305874 2 C s
72 -8.903354 3 C s 14 -4.703771 1 C s
68 3.352640 3 C s 10 -3.147923 1 C s
131 2.888252 8 H s 120 2.830992 7 H s
73 2.744220 3 C px 35 2.563949 2 C s
Vector 51 Occ=0.000000D+00 E= 5.703897D-01
MO Center= -8.0D-01, 5.7D-01, 7.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.615092 1 C s 68 7.737324 3 C s
44 5.231606 2 C px 72 -3.999715 3 C s
39 -3.815096 2 C s 110 -3.597588 6 H s
12 3.491114 1 C py 111 3.178727 6 H s
43 -3.015586 2 C s 10 2.967056 1 C s
Vector 52 Occ=0.000000D+00 E= 5.741281D-01
MO Center= -1.1D+00, -2.8D-02, 1.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.789512 2 C s 10 -4.989830 1 C s
14 -4.134495 1 C s 13 -3.429781 1 C pz
72 -3.124637 3 C s 90 3.066457 4 H s
91 -2.768437 4 H s 101 2.748661 5 H s
44 -1.750599 2 C px 6 1.576618 1 C s
Vector 53 Occ=0.000000D+00 E= 6.008529D-01
MO Center= 5.3D-01, -2.3D-01, -2.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.272223 2 C s 39 -5.507256 2 C s
72 -4.664690 3 C s 14 -4.634678 1 C s
10 3.208501 1 C s 44 -2.329671 2 C px
42 1.989583 2 C pz 15 -1.894048 1 C px
46 -1.789203 2 C pz 71 -1.651162 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.043816D-01
MO Center= -1.3D-01, 1.8D-01, 2.5D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.347758 2 C s 39 -14.826930 2 C s
10 11.398963 1 C s 72 -9.486655 3 C s
14 -5.585333 1 C s 44 -5.608409 2 C px
45 -4.132395 2 C py 40 3.855135 2 C px
35 3.693261 2 C s 15 -3.660241 1 C px
Vector 55 Occ=0.000000D+00 E= 6.351444D-01
MO Center= 4.5D-01, -3.7D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.138656 1 C s 39 -4.994619 2 C s
43 3.558847 2 C s 72 -2.867735 3 C s
100 -2.017651 5 H s 6 -1.659451 1 C s
13 -1.444393 1 C pz 35 1.419819 2 C s
91 -1.250805 4 H s 40 1.193871 2 C px
Vector 56 Occ=0.000000D+00 E= 6.836221D-01
MO Center= -3.5D-01, 2.8D-01, 6.5D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.094715 1 C s 43 -12.656674 2 C s
10 -6.866913 1 C s 39 5.736359 2 C s
40 -3.718585 2 C px 11 -3.101629 1 C px
15 3.062537 1 C px 73 2.925286 3 C px
100 -2.749042 5 H s 69 2.480239 3 C px
Vector 57 Occ=0.000000D+00 E= 6.867570D-01
MO Center= 8.5D-01, -2.3D-01, 9.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.280303 1 C s 43 -13.788170 2 C s
44 11.301440 2 C px 73 -9.020082 3 C px
45 7.046266 2 C py 72 5.778966 3 C s
120 -5.743168 7 H s 130 -5.718152 8 H s
121 -5.275247 7 H s 39 4.971185 2 C s
Vector 58 Occ=0.000000D+00 E= 6.994564D-01
MO Center= -7.8D-02, -8.2D-03, -1.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.781025 1 C s 43 -10.188736 2 C s
44 4.519322 2 C px 10 -3.464930 1 C s
15 3.378646 1 C px 39 2.755435 2 C s
90 -2.410001 4 H s 11 -2.290497 1 C px
40 -2.153926 2 C px 100 -2.140853 5 H s
Vector 59 Occ=0.000000D+00 E= 7.194745D-01
MO Center= 7.7D-01, -2.3D-01, 1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.054882 3 C s 43 -17.885688 2 C s
68 -14.780884 3 C s 39 13.098952 2 C s
44 -6.334121 2 C px 74 6.225647 3 C py
70 -6.107545 3 C py 41 -5.824975 2 C py
45 5.405594 2 C py 40 5.276427 2 C px
Vector 60 Occ=0.000000D+00 E= 7.760590D-01
MO Center= 2.1D-01, -1.3D-01, 1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.603854 2 C px 69 -3.183223 3 C px
70 -2.306247 3 C py 43 -2.174230 2 C s
44 -2.127465 2 C px 139 2.093862 9 H s
141 -2.045244 9 H s 73 1.996686 3 C px
131 1.920749 8 H s 74 1.664056 3 C py
Vector 61 Occ=0.000000D+00 E= 8.432623D-01
MO Center= -8.7D-01, 4.7D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.834315 3 C s 14 3.563712 1 C s
41 3.098243 2 C py 10 -2.295271 1 C s
72 -2.277266 3 C s 45 -1.673465 2 C py
43 -1.499893 2 C s 119 -1.302597 7 H s
121 1.247160 7 H s 12 -1.205650 1 C py
Vector 62 Occ=0.000000D+00 E= 8.815685D-01
MO Center= -5.7D-01, 3.1D-01, 8.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.908498 1 C s 72 3.393550 3 C s
68 -2.877706 3 C s 41 -2.855966 2 C py
14 -2.822368 1 C s 39 -1.933445 2 C s
6 -1.616608 1 C s 45 1.545554 2 C py
119 1.336528 7 H s 27 -1.252154 1 C dyy
Vector 63 Occ=0.000000D+00 E= 9.095367D-01
MO Center= 1.0D+00, -1.1D+00, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.784623 3 C px 73 -2.171357 3 C px
70 2.002294 3 C py 141 1.772091 9 H s
139 -1.652210 9 H s 131 -1.520094 8 H s
129 1.476077 8 H s 40 -1.422707 2 C px
44 1.318747 2 C px 74 -1.031280 3 C py
Vector 64 Occ=0.000000D+00 E= 9.271506D-01
MO Center= -3.3D-01, 3.5D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.353706 2 C s 41 -3.615575 2 C py
68 -3.516117 3 C s 14 2.609782 1 C s
43 -2.216060 2 C s 69 2.110168 3 C px
40 -1.279638 2 C px 11 -1.224912 1 C px
35 -1.230959 2 C s 42 -1.218225 2 C pz
Vector 65 Occ=0.000000D+00 E= 9.291759D-01
MO Center= -2.6D-01, 3.6D-02, -6.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.573256 2 C s 10 -7.764349 1 C s
14 4.554061 1 C s 41 -4.068785 2 C py
40 -3.679501 2 C px 68 -3.601905 3 C s
69 3.014232 3 C px 11 -2.978452 1 C px
35 -2.835784 2 C s 43 -2.703741 2 C s
Vector 66 Occ=0.000000D+00 E= 9.894072D-01
MO Center= 5.9D-01, -2.8D-01, 7.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.309703 1 C s 43 -1.902809 2 C s
39 1.824524 2 C s 10 -1.509725 1 C s
40 -1.316473 2 C px 28 -1.160208 1 C dyz
147 1.113705 9 H pz 71 -1.098277 3 C pz
44 0.837636 2 C px 99 0.829986 5 H s
Vector 67 Occ=0.000000D+00 E= 1.015350D+00
MO Center= 5.1D-01, -3.8D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.760225 3 C s 40 1.647110 2 C px
72 1.609422 3 C s 41 -1.565504 2 C py
10 1.281844 1 C s 42 1.180114 2 C pz
12 1.129794 1 C py 137 1.129794 8 H pz
109 -1.076656 6 H s 71 -1.069285 3 C pz
Vector 68 Occ=0.000000D+00 E= 1.026742D+00
MO Center= 1.8D-01, 1.0D-02, -5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.408641 3 C s 10 5.459653 1 C s
40 4.711491 2 C px 43 -4.261067 2 C s
68 -2.492650 3 C s 45 2.195334 2 C py
41 -2.156070 2 C py 109 -1.733802 6 H s
12 1.694288 1 C py 11 1.447377 1 C px
Vector 69 Occ=0.000000D+00 E= 1.083450D+00
MO Center= -3.4D-01, 3.6D-02, -6.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.878604 2 C s 68 -7.145699 3 C s
14 -5.681882 1 C s 72 -4.985466 3 C s
70 -2.657893 3 C py 45 -2.527376 2 C py
35 2.302549 2 C s 40 1.980671 2 C px
44 -1.817970 2 C px 69 1.790876 3 C px
Vector 70 Occ=0.000000D+00 E= 1.124258D+00
MO Center= -2.2D-02, 2.0D-02, 4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.393688 2 C s 13 -2.056476 1 C pz
86 -1.953005 3 C dyz 42 1.782313 2 C pz
10 -1.538696 1 C s 41 -1.128551 2 C py
84 1.128963 3 C dxz 64 -1.077640 3 C s
90 0.987359 4 H s 35 -0.841354 2 C s
Vector 71 Occ=0.000000D+00 E= 1.144244D+00
MO Center= -5.7D-02, 1.2D-01, 5.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.209841 3 C s 43 -4.419958 2 C s
45 3.054331 2 C py 40 3.019695 2 C px
64 -2.909939 3 C s 10 2.860330 1 C s
13 2.321912 1 C pz 82 -2.176125 3 C dxx
41 -2.080551 2 C py 87 -1.857626 3 C dzz
Vector 72 Occ=0.000000D+00 E= 1.165155D+00
MO Center= -5.2D-01, 8.8D-02, 4.6D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.235315 3 C s 10 2.816250 1 C s
13 -2.538519 1 C pz 43 -2.277833 2 C s
99 -2.169240 5 H s 39 -2.016447 2 C s
40 2.008489 2 C px 64 -1.813371 3 C s
12 -1.570622 1 C py 17 1.488334 1 C pz
Vector 73 Occ=0.000000D+00 E= 1.171915D+00
MO Center= -7.0D-01, 5.2D-02, -2.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.588147 1 C s 43 -3.835469 2 C s
12 -3.576547 1 C py 41 3.529841 2 C py
68 2.708710 3 C s 10 2.474811 1 C s
44 2.300033 2 C px 39 -2.248266 2 C s
89 -1.757086 4 H s 69 -1.653833 3 C px
Vector 74 Occ=0.000000D+00 E= 1.214891D+00
MO Center= -6.5D-01, 9.6D-02, -8.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.895274 3 C s 10 7.763979 1 C s
72 5.240750 3 C s 43 -4.607828 2 C s
11 4.449790 1 C px 64 3.834109 3 C s
35 -2.971405 2 C s 56 -2.679425 2 C dyy
82 2.619425 3 C dxx 85 2.576330 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.240675D+00
MO Center= 6.0D-02, 1.7D-02, 1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.088556 3 C s 10 -4.466728 1 C s
43 -3.685221 2 C s 14 3.230063 1 C s
35 -2.696841 2 C s 70 2.701491 3 C py
41 2.116493 2 C py 6 2.019883 1 C s
53 -1.977604 2 C dxx 69 -1.917045 3 C px
Vector 76 Occ=0.000000D+00 E= 1.288686D+00
MO Center= 2.4D-02, 3.3D-02, -2.3D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.627035 1 C dxz 68 -1.632886 3 C s
84 1.456537 3 C dxz 72 1.281476 3 C s
57 -1.231461 2 C dyz 28 -1.209353 1 C dyz
83 1.112590 3 C dxy 53 1.107004 2 C dxx
35 1.091192 2 C s 130 0.883389 8 H s
Vector 77 Occ=0.000000D+00 E= 1.303196D+00
MO Center= 1.7D-01, -2.1D-01, 8.0D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.407105 1 C s 68 -9.863075 3 C s
72 8.621534 3 C s 43 -7.202448 2 C s
40 6.141792 2 C px 70 -4.777950 3 C py
39 4.509322 2 C s 41 -3.343618 2 C py
11 3.081376 1 C px 73 -2.229556 3 C px
Vector 78 Occ=0.000000D+00 E= 1.336566D+00
MO Center= -1.6D-01, 3.3D-01, 5.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.356748 1 C s 39 -5.884227 2 C s
40 3.823796 2 C px 43 3.519448 2 C s
72 -2.680152 3 C s 27 -2.621410 1 C dyy
14 -2.542087 1 C s 6 -2.208698 1 C s
35 1.592598 2 C s 11 1.418518 1 C px
Vector 79 Occ=0.000000D+00 E= 1.353683D+00
MO Center= -2.9D-01, 2.3D-01, 2.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.898700 3 C s 10 -4.527135 1 C s
39 2.700073 2 C s 40 -2.426378 2 C px
64 -2.235955 3 C s 72 -2.186743 3 C s
82 -1.861900 3 C dxx 57 -1.815034 2 C dyz
110 1.617208 6 H s 85 -1.555120 3 C dyy
Vector 80 Occ=0.000000D+00 E= 1.376269D+00
MO Center= -3.1D-01, 1.7D-01, -1.4D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.698581 2 C s 72 -11.366484 3 C s
68 9.275509 3 C s 39 -8.593357 2 C s
64 -2.798686 3 C s 45 -2.783934 2 C py
41 2.454155 2 C py 70 2.350226 3 C py
87 -2.100895 3 C dzz 74 -2.034466 3 C py
Vector 81 Occ=0.000000D+00 E= 1.390267D+00
MO Center= -5.6D-01, 3.0D-01, -1.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.303982 2 C s 43 -7.207690 2 C s
68 -4.542699 3 C s 24 -3.650457 1 C dxx
6 -3.577615 1 C s 72 3.339191 3 C s
35 -3.048005 2 C s 40 -2.961568 2 C px
58 -2.681328 2 C dzz 56 -2.592058 2 C dyy
Vector 82 Occ=0.000000D+00 E= 1.432210D+00
MO Center= 7.9D-02, 2.3D-01, -1.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.712244 2 C s 43 -6.995155 2 C s
72 5.070279 3 C s 12 3.045006 1 C py
109 -2.958903 6 H s 129 2.355915 8 H s
69 1.802227 3 C px 83 -1.803580 3 C dxy
25 -1.762614 1 C dxy 110 -1.728930 6 H s
Vector 83 Occ=0.000000D+00 E= 1.445182D+00
MO Center= -8.0D-01, 4.3D-01, 7.4D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.249006 1 C dyz 99 -3.334404 5 H s
10 -2.852632 1 C s 89 2.691309 4 H s
13 -2.539097 1 C pz 39 2.348191 2 C s
57 -2.328330 2 C dyz 68 -2.062118 3 C s
91 -1.692338 4 H s 107 -1.644794 5 H pz
Vector 84 Occ=0.000000D+00 E= 1.456673D+00
MO Center= 4.4D-01, -3.2D-02, 7.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.521932 2 C s 44 -4.179035 2 C px
41 -4.155151 2 C py 43 -4.087941 2 C s
10 -4.052281 1 C s 72 3.498732 3 C s
69 3.313062 3 C px 74 3.169668 3 C py
68 -2.903046 3 C s 140 -2.849687 9 H s
Vector 85 Occ=0.000000D+00 E= 1.486518D+00
MO Center= 4.2D-01, -2.3D-01, 3.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.227018 3 C s 39 -10.037027 2 C s
10 9.318251 1 C s 72 -6.057889 3 C s
85 -4.380376 3 C dyy 6 -4.242994 1 C s
64 -4.236330 3 C s 43 4.092860 2 C s
35 3.982028 2 C s 29 -3.815101 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.510985D+00
MO Center= 3.4D-01, -7.8D-01, 8.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.036088 1 C s 68 7.236761 3 C s
44 5.459607 2 C px 43 -5.106856 2 C s
39 -3.903960 2 C s 130 -3.651352 8 H s
10 3.376466 1 C s 73 -2.619685 3 C px
121 -2.508440 7 H s 129 -2.520489 8 H s
Vector 87 Occ=0.000000D+00 E= 1.520021D+00
MO Center= -2.0D-01, -1.1D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.751744 1 C dxz 99 -2.713691 5 H s
55 2.561576 2 C dxz 43 2.213488 2 C s
14 -2.052340 1 C s 72 -1.656919 3 C s
13 -1.575203 1 C pz 107 -1.549741 5 H pz
68 -1.510025 3 C s 100 -1.470935 5 H s
Vector 88 Occ=0.000000D+00 E= 1.529511D+00
MO Center= 2.5D-01, 6.7D-02, 3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.465311 2 C s 14 11.189006 1 C s
39 8.688356 2 C s 10 7.236372 1 C s
44 5.298279 2 C px 73 -4.195549 3 C px
72 3.776890 3 C s 45 3.258886 2 C py
120 -3.121796 7 H s 40 2.414960 2 C px
Vector 89 Occ=0.000000D+00 E= 1.551616D+00
MO Center= -5.8D-01, -4.4D-02, -5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.242759 1 C s 14 6.181706 1 C s
39 -4.884157 2 C s 90 -2.998496 4 H s
100 -2.891685 5 H s 43 -2.865548 2 C s
73 2.639586 3 C px 120 2.505859 7 H s
45 -2.329311 2 C py 110 -1.996329 6 H s
Vector 90 Occ=0.000000D+00 E= 1.615192D+00
MO Center= -3.4D-01, 5.9D-03, -4.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.305985 2 C s 6 5.825490 1 C s
10 -5.631843 1 C s 14 5.515038 1 C s
43 -5.286568 2 C s 68 -5.009086 3 C s
27 4.036985 1 C dyy 109 -3.935146 6 H s
29 3.416235 1 C dzz 139 3.232871 9 H s
Vector 91 Occ=0.000000D+00 E= 1.700601D+00
MO Center= -3.9D-01, 2.9D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.528383 1 C s 68 5.352665 3 C s
54 4.627975 2 C dxy 72 -4.296643 3 C s
6 4.183745 1 C s 10 -3.783019 1 C s
25 3.680003 1 C dxy 27 3.436037 1 C dyy
56 -2.640968 2 C dyy 24 2.552228 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.892431D+00
MO Center= 1.8D-01, -1.3D-01, 5.8D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.761694 7 H s 56 -7.801730 2 C dyy
82 7.111331 3 C dxx 139 -6.799884 9 H s
54 -6.637177 2 C dxy 39 5.302924 2 C s
35 -4.758642 2 C s 10 -4.644352 1 C s
68 -4.308281 3 C s 64 3.369119 3 C s
Vector 93 Occ=0.000000D+00 E= 1.968365D+00
MO Center= 4.9D-01, -3.2D-02, 4.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.605810 2 C dxx 129 6.488889 8 H s
64 -6.262871 3 C s 85 -5.950493 3 C dyy
43 5.858846 2 C s 6 -5.312872 1 C s
82 -4.926909 3 C dxx 10 4.862603 1 C s
14 -4.823863 1 C s 35 4.488271 2 C s
Vector 94 Occ=0.000000D+00 E= 2.602174D+00
MO Center= -1.1D+00, -4.5D-03, -6.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.862756 4 H s 99 -2.293616 5 H s
13 -1.659032 1 C pz 39 1.613309 2 C s
68 -1.390171 3 C s 17 1.151343 1 C pz
88 -1.126070 4 H s 91 -0.982730 4 H s
98 0.923152 5 H s 139 -0.901528 9 H s
Vector 95 Occ=0.000000D+00 E= 2.664019D+00
MO Center= -1.1D+00, 7.0D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.986747 2 C s 72 -4.791854 3 C s
109 -3.937649 6 H s 14 -2.816486 1 C s
12 2.142847 1 C py 39 -2.028742 2 C s
111 1.412593 6 H s 99 1.402805 5 H s
45 -1.387708 2 C py 73 1.313082 3 C px
Vector 96 Occ=0.000000D+00 E= 2.724155D+00
MO Center= 2.6D-01, -2.6D-01, 6.4D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.742156 7 H s 129 -3.675496 8 H s
10 -3.299991 1 C s 14 3.170322 1 C s
39 2.398737 2 C s 72 -2.086947 3 C s
64 1.914468 3 C s 35 -1.892209 2 C s
56 -1.708771 2 C dyy 82 1.485473 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.766571D+00
MO Center= 5.4D-01, -3.0D-02, 6.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.194894 2 C pz 67 1.058432 3 C pz
14 -0.973977 1 C s 34 -0.948054 2 C pz
43 0.951423 2 C s 63 -0.845499 3 C pz
26 -0.839325 1 C dxz 109 -0.772094 6 H s
68 -0.529155 3 C s 55 -0.475435 2 C dxz
Vector 98 Occ=0.000000D+00 E= 2.833851D+00
MO Center= 1.3D+00, -3.2D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.113639 3 C s 139 4.976977 9 H s
43 -4.553430 2 C s 64 -2.469630 3 C s
45 2.305465 2 C py 119 2.212965 7 H s
85 -2.112075 3 C dyy 129 2.075065 8 H s
41 -1.963082 2 C py 145 -1.784649 9 H px
Vector 99 Occ=0.000000D+00 E= 2.886606D+00
MO Center= 5.5D-01, -3.0D-01, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.421144 4 H s 38 -1.217280 2 C pz
67 1.217498 3 C pz 63 -0.875534 3 C pz
34 0.840275 2 C pz 13 -0.807211 1 C pz
99 -0.771565 5 H s 43 -0.713826 2 C s
86 0.696708 3 C dyz 72 0.690618 3 C s
Vector 100 Occ=0.000000D+00 E= 2.965519D+00
MO Center= 3.2D-01, -2.2D-01, 5.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.345285 1 C s 39 3.847263 2 C s
43 -3.799899 2 C s 129 3.588729 8 H s
69 3.245848 3 C px 41 -2.959719 2 C py
40 -2.623944 2 C px 109 2.007141 6 H s
10 -1.952813 1 C s 119 1.895726 7 H s
Vector 101 Occ=0.000000D+00 E= 3.048348D+00
MO Center= -6.7D-01, 7.0D-02, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -4.417888 5 H s 6 4.336083 1 C s
14 -4.212421 1 C s 89 -4.066842 4 H s
109 -3.719096 6 H s 119 3.208588 7 H s
64 2.939777 3 C s 35 -2.864836 2 C s
68 -2.666139 3 C s 139 -2.655285 9 H s
Vector 102 Occ=0.000000D+00 E= 3.092473D+00
MO Center= 1.6D-02, -1.0D-01, 8.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.382236 4 H s 13 -1.270397 1 C pz
78 -0.943717 3 C dxz 51 -0.931072 2 C dyz
129 0.867766 8 H s 6 -0.806348 1 C s
64 -0.775698 3 C s 82 -0.750969 3 C dxx
28 0.715717 1 C dyz 119 -0.709414 7 H s
Vector 103 Occ=0.000000D+00 E= 3.145345D+00
MO Center= -1.9D-01, -6.7D-03, -4.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.603357 7 H s 10 -2.360205 1 C s
43 -2.263001 2 C s 72 2.142364 3 C s
35 -2.023129 2 C s 39 2.015848 2 C s
85 1.962647 3 C dyy 99 -1.682273 5 H s
40 -1.577439 2 C px 64 1.570099 3 C s
Vector 104 Occ=0.000000D+00 E= 3.165105D+00
MO Center= 5.8D-01, -3.9D-01, 6.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.909320 5 H s 119 -1.234677 7 H s
80 -1.150475 3 C dyz 13 1.127882 1 C pz
35 1.129090 2 C s 26 -0.968946 1 C dxz
39 -0.912098 2 C s 6 -0.879533 1 C s
64 -0.856244 3 C s 85 -0.835736 3 C dyy
Vector 105 Occ=0.000000D+00 E= 3.171128D+00
MO Center= 2.3D-02, 2.4D-02, -1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.517415 1 C s 53 2.044702 2 C dxx
35 1.813262 2 C s 119 -1.594178 7 H s
70 -1.511259 3 C py 85 -1.486913 3 C dyy
109 1.376195 6 H s 40 1.308503 2 C px
99 -1.275520 5 H s 39 -1.012255 2 C s
Vector 106 Occ=0.000000D+00 E= 3.191171D+00
MO Center= 3.8D-01, -3.3D-02, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.110836 3 C s 64 -2.552496 3 C s
119 -2.329230 7 H s 139 1.993270 9 H s
10 1.813305 1 C s 82 -1.820314 3 C dxx
69 -1.466262 3 C px 109 -1.383616 6 H s
87 -1.337230 3 C dzz 40 1.327708 2 C px
Vector 107 Occ=0.000000D+00 E= 3.213199D+00
MO Center= -6.4D-01, 8.5D-02, -5.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.651029 4 H s 68 1.456689 3 C s
26 1.411030 1 C dxz 28 1.136364 1 C dyz
20 -1.010059 1 C dxz 57 -0.956325 2 C dyz
51 0.648464 2 C dyz 25 -0.625171 1 C dxy
83 -0.602445 3 C dxy 22 -0.568206 1 C dyz
Vector 108 Occ=0.000000D+00 E= 3.318850D+00
MO Center= 3.2D-02, 2.0D-01, -2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.992828 2 C s 40 1.831623 2 C px
10 1.638760 1 C s 119 -1.466628 7 H s
69 -1.203997 3 C px 72 1.120699 3 C s
83 -1.048750 3 C dxy 27 -0.928051 1 C dyy
11 0.901338 1 C px 68 0.904620 3 C s
Vector 109 Occ=0.000000D+00 E= 3.377973D+00
MO Center= 4.5D-01, 1.4D-01, 3.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.218923 1 C s 39 -2.994207 2 C s
40 2.931665 2 C px 85 -2.070798 3 C dyy
129 1.718552 8 H s 83 -1.629691 3 C dxy
53 1.619836 2 C dxx 72 1.573345 3 C s
73 -1.568835 3 C px 120 -1.570454 7 H s
Vector 110 Occ=0.000000D+00 E= 3.405075D+00
MO Center= -9.3D-02, 2.7D-02, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.681067 1 C s 40 1.717671 2 C px
72 1.605193 3 C s 43 -1.596490 2 C s
39 -1.291238 2 C s 14 1.156545 1 C s
73 -0.936377 3 C px 69 -0.922300 3 C px
130 -0.878128 8 H s 26 -0.862909 1 C dxz
Vector 111 Occ=0.000000D+00 E= 3.422917D+00
MO Center= 2.2D-01, -2.1D-01, 3.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.744536 1 C s 72 5.507668 3 C s
68 -5.194204 3 C s 43 -4.158767 2 C s
40 3.455800 2 C px 11 2.834368 1 C px
6 -2.144086 1 C s 70 -1.775231 3 C py
27 -1.637184 1 C dyy 29 -1.629441 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.521133D+00
MO Center= -7.0D-01, 2.9D-01, -6.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.619327 3 C s 39 -3.166942 2 C s
41 2.723260 2 C py 139 -2.676239 9 H s
25 -2.050889 1 C dxy 89 2.037881 4 H s
64 1.669903 3 C s 72 -1.628430 3 C s
129 -1.617451 8 H s 82 1.505908 3 C dxx
Vector 113 Occ=0.000000D+00 E= 3.545452D+00
MO Center= -2.7D-01, 8.2D-02, -2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.821730 1 C pz 89 -1.797531 4 H s
28 -1.702437 1 C dyz 109 -1.619434 6 H s
72 1.600161 3 C s 9 1.497129 1 C pz
99 1.435220 5 H s 129 1.282526 8 H s
43 -1.173852 2 C s 44 -1.153113 2 C px
Vector 114 Occ=0.000000D+00 E= 3.568811D+00
MO Center= -6.1D-01, 2.7D-01, -9.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.662936 5 H s 9 2.645658 1 C pz
89 -2.125556 4 H s 26 -1.771647 1 C dxz
68 1.668835 3 C s 39 -1.455466 2 C s
13 1.392957 1 C pz 107 1.206856 5 H pz
28 -1.158054 1 C dyz 41 1.045821 2 C py
Vector 115 Occ=0.000000D+00 E= 3.594187D+00
MO Center= 2.9D-01, -2.4D-01, 3.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.010287 2 C s 43 -2.260602 2 C s
66 -2.168974 3 C py 119 -2.100832 7 H s
129 -2.024734 8 H s 99 1.841602 5 H s
35 1.748798 2 C s 53 1.583629 2 C dxx
83 1.583090 3 C dxy 68 -1.564354 3 C s
Vector 116 Occ=0.000000D+00 E= 3.609292D+00
MO Center= -3.4D-01, 1.2D-01, -7.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.431673 6 H s 12 -2.056544 1 C py
8 -2.008938 1 C py 14 1.970311 1 C s
28 -1.940621 1 C dyz 54 -1.891959 2 C dxy
129 -1.795621 8 H s 89 -1.603892 4 H s
56 -1.567632 2 C dyy 44 1.540407 2 C px
Vector 117 Occ=0.000000D+00 E= 3.666877D+00
MO Center= -2.5D-01, 5.6D-02, -3.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.660586 8 H s 64 4.475279 3 C s
14 -3.985587 1 C s 53 -3.977189 2 C dxx
85 3.891169 3 C dyy 43 3.458995 2 C s
119 3.336315 7 H s 139 -3.038012 9 H s
39 -2.890879 2 C s 83 2.808606 3 C dxy
Vector 118 Occ=0.000000D+00 E= 3.669531D+00
MO Center= 2.8D-01, -5.6D-02, 2.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.679949 4 H s 28 1.311709 1 C dyz
57 -1.316746 2 C dyz 9 -1.145284 1 C pz
99 -1.115539 5 H s 51 1.046340 2 C dyz
139 1.021265 9 H s 82 -1.015722 3 C dxx
64 -1.004516 3 C s 13 -0.982925 1 C pz
Vector 119 Occ=0.000000D+00 E= 3.723377D+00
MO Center= -8.3D-02, 1.6D-01, -1.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.502536 7 H s 54 -2.932508 2 C dxy
72 2.774300 3 C s 109 -2.736546 6 H s
37 -2.619361 2 C py 43 -2.197449 2 C s
25 -2.021619 1 C dxy 139 1.721376 9 H s
64 -1.602173 3 C s 8 1.568860 1 C py
Vector 120 Occ=0.000000D+00 E= 3.779685D+00
MO Center= 9.2D-02, -1.3D-01, -6.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.834361 2 C dxy 139 2.624708 9 H s
83 -2.590480 3 C dxy 68 2.469679 3 C s
70 2.270643 3 C py 39 -2.251344 2 C s
41 1.984221 2 C py 65 -1.947627 3 C px
37 1.864316 2 C py 66 1.806165 3 C py
Vector 121 Occ=0.000000D+00 E= 3.805908D+00
MO Center= -1.2D+00, 2.8D-01, -4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.022694 2 C s 56 1.505209 2 C dyy
14 -1.493224 1 C s 129 -1.327670 8 H s
72 -1.214020 3 C s 83 1.159503 3 C dxy
119 -1.129727 7 H s 35 0.935539 2 C s
66 -0.795049 3 C py 29 0.748705 1 C dzz
Vector 122 Occ=0.000000D+00 E= 3.834645D+00
MO Center= 2.9D-01, -2.7D-02, 5.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.518139 9 H s 82 -3.338452 3 C dxx
56 3.059872 2 C dyy 119 -2.802753 7 H s
6 2.057578 1 C s 65 -1.723160 3 C px
29 1.639699 1 C dzz 14 -1.557787 1 C s
99 -1.531884 5 H s 64 -1.474108 3 C s
Vector 123 Occ=0.000000D+00 E= 3.937540D+00
MO Center= 9.7D-01, -3.1D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.701295 2 C dxz 134 0.670074 8 H pz
124 0.645860 7 H pz 144 0.607211 9 H pz
127 -0.582701 7 H pz 137 -0.583063 8 H pz
57 0.522866 2 C dyz 49 -0.491526 2 C dxz
86 -0.489768 3 C dyz 80 0.464673 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.940169D+00
MO Center= 5.3D-01, -4.4D-01, 1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.229695 1 C s 43 -1.128793 2 C s
10 1.027463 1 C s 68 -0.980901 3 C s
65 -0.904392 3 C px 139 0.871710 9 H s
53 0.745179 2 C dxx 39 0.717165 2 C s
54 0.681593 2 C dxy 143 0.681027 9 H py
Vector 125 Occ=0.000000D+00 E= 3.949529D+00
MO Center= -1.1D+00, -2.4D-02, -1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.950467 3 C s 26 0.816927 1 C dxz
9 -0.735727 1 C pz 102 -0.725309 5 H px
92 0.655722 4 H px 89 0.625724 4 H s
39 -0.603374 2 C s 105 0.561634 5 H px
20 -0.531303 1 C dxz 97 -0.505003 4 H pz
Vector 126 Occ=0.000000D+00 E= 3.993372D+00
MO Center= 1.2D+00, -1.0D+00, 2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.886198 3 C dxz 84 -0.885656 3 C dxz
134 0.763233 8 H pz 144 -0.740808 9 H pz
137 -0.675229 8 H pz 147 0.661393 9 H pz
86 -0.644297 3 C dyz 80 0.628262 3 C dyz
72 0.330708 3 C s 43 -0.280803 2 C s
Vector 127 Occ=0.000000D+00 E= 4.016873D+00
MO Center= 7.9D-01, 2.6D-01, 6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.855851 7 H pz 57 0.805004 2 C dyz
127 -0.793981 7 H pz 51 -0.726190 2 C dyz
43 0.635981 2 C s 72 -0.635007 3 C s
144 -0.534640 9 H pz 147 0.502991 9 H pz
134 -0.472112 8 H pz 42 0.467680 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.046247D+00
MO Center= -6.3D-01, 2.6D-01, -7.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.909329 1 C s 39 -3.232920 2 C s
68 2.122544 3 C s 72 -1.658670 3 C s
119 1.405445 7 H s 36 -1.385082 2 C px
139 -1.376383 9 H s 7 -1.304540 1 C px
11 -1.307976 1 C px 43 -1.277413 2 C s
Vector 129 Occ=0.000000D+00 E= 4.079474D+00
MO Center= -7.5D-01, 1.9D-01, -2.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.329726 3 C s 43 3.149195 2 C s
39 -1.603774 2 C s 45 -1.462138 2 C py
83 1.115082 3 C dxy 54 1.095404 2 C dxy
6 1.072729 1 C s 82 -0.995240 3 C dxx
53 -0.904271 2 C dxx 139 0.895613 9 H s
Vector 130 Occ=0.000000D+00 E= 4.112428D+00
MO Center= -1.4D+00, 7.2D-01, -7.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.020327 1 C pz 28 0.889453 1 C dyz
114 0.885386 6 H pz 117 -0.869625 6 H pz
22 -0.559904 1 C dyz 20 0.543610 1 C dxz
9 -0.528442 1 C pz 93 0.498841 4 H py
42 -0.455151 2 C pz 26 -0.451657 1 C dxz
Vector 131 Occ=0.000000D+00 E= 4.120575D+00
MO Center= 2.4D-02, 3.1D-01, -2.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.340972 1 C s 40 2.275833 2 C px
72 1.940079 3 C s 39 -1.714387 2 C s
119 -1.606982 7 H s 27 -1.557714 1 C dyy
56 1.410955 2 C dyy 35 1.379692 2 C s
109 1.310514 6 H s 43 -1.290346 2 C s
Vector 132 Occ=0.000000D+00 E= 4.161717D+00
MO Center= -5.4D-01, 1.5D-01, -2.0D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.760679 3 C dyy 129 1.766181 8 H s
53 1.622998 2 C dxx 12 1.320911 1 C py
54 -1.278801 2 C dxy 119 1.227083 7 H s
56 -1.185990 2 C dyy 83 -1.140247 3 C dxy
64 -1.007701 3 C s 40 -0.966704 2 C px
Vector 133 Occ=0.000000D+00 E= 4.229529D+00
MO Center= 1.2D-01, 5.0D-01, -2.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.340319 3 C s 10 -3.102959 1 C s
41 2.847088 2 C py 40 -2.276499 2 C px
39 -2.207300 2 C s 72 -2.042014 3 C s
70 1.729661 3 C py 11 -1.434386 1 C px
43 1.428575 2 C s 85 -1.288271 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.279956D+00
MO Center= -4.4D-01, -3.8D-01, -1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.513409 2 C s 68 -4.287560 3 C s
10 -2.717803 1 C s 72 2.261978 3 C s
43 -2.124173 2 C s 35 -2.079584 2 C s
119 2.006406 7 H s 56 -1.795422 2 C dyy
64 1.751156 3 C s 82 1.669659 3 C dxx
Vector 135 Occ=0.000000D+00 E= 4.439641D+00
MO Center= -3.8D-02, -3.4D-02, -1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.034181 9 H s 39 3.012219 2 C s
68 -2.400451 3 C s 43 -2.356322 2 C s
14 2.310664 1 C s 82 -2.306052 3 C dxx
119 -1.994038 7 H s 129 1.677413 8 H s
54 1.618209 2 C dxy 145 -1.333157 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641708D+00
MO Center= 7.0D-01, -3.6D-01, 9.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.400770 1 C s 43 -3.687743 2 C s
68 2.506083 3 C s 129 -2.379045 8 H s
44 1.919756 2 C px 85 1.862767 3 C dyy
53 -1.847677 2 C dxx 35 -1.682965 2 C s
139 -1.661753 9 H s 6 1.468841 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903142D+00
MO Center= 7.2D-02, 3.1D-01, -3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.013129 2 C dxx 139 1.761271 9 H s
6 -1.749644 1 C s 7 -1.647178 1 C px
14 -1.508349 1 C s 24 -1.494742 1 C dxx
10 1.440091 1 C s 36 -1.413053 2 C px
64 -1.317356 3 C s 82 -1.316883 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.050602D+00
MO Center= -1.3D+00, 3.6D-02, -1.6D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.346812 1 C pz 22 -1.113735 1 C dyz
20 -0.954894 1 C dxz 99 0.869223 5 H s
89 -0.840162 4 H s 72 -0.790422 3 C s
104 0.760508 5 H pz 94 0.633943 4 H pz
44 0.617383 2 C px 43 0.577701 2 C s
Vector 139 Occ=0.000000D+00 E= 5.084149D+00
MO Center= 2.4D-01, -5.5D-01, -3.1D-04, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.720390 2 C s 72 -1.833932 3 C s
73 1.776827 3 C px 119 1.704374 7 H s
44 -1.607795 2 C px 14 -1.540378 1 C s
66 -1.277952 3 C py 45 -1.217397 2 C py
130 1.181691 8 H s 37 -1.031433 2 C py
Vector 140 Occ=0.000000D+00 E= 5.141029D+00
MO Center= -8.2D-01, 4.3D-01, -6.3D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.116835 2 C dxy 72 -1.545347 3 C s
8 1.489624 1 C py 43 1.377487 2 C s
44 1.099828 2 C px 109 -1.039302 6 H s
66 0.995285 3 C py 113 0.894422 6 H py
19 -0.870299 1 C dxy 74 -0.868552 3 C py
Vector 141 Occ=0.000000D+00 E= 5.192109D+00
MO Center= 8.8D-01, -7.6D-03, 9.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.413003 2 C py 66 2.159178 3 C py
43 -2.055437 2 C s 83 -1.958005 3 C dxy
65 -1.827338 3 C px 54 1.587886 2 C dxy
35 -1.458843 2 C s 39 1.358998 2 C s
72 1.266242 3 C s 48 1.242613 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651284D+00
MO Center= 6.9D-01, -2.0D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.326818 3 C s 39 4.628008 2 C s
35 4.477384 2 C s 43 -4.285508 2 C s
68 3.386633 3 C s 14 2.830692 1 C s
76 -2.278557 3 C dxx 79 -2.254304 3 C dyy
81 -2.259381 3 C dzz 47 -2.231751 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.814393D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.120760 1 C s 6 6.554481 1 C s
21 -3.149001 1 C dyy 23 -3.156638 1 C dzz
18 -3.117701 1 C dxx 43 -2.625824 2 C s
27 -2.535358 1 C dyy 29 -2.432191 1 C dzz
24 -2.412706 1 C dxx 14 1.809853 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954019D+00
MO Center= 6.1D-01, -1.5D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.865240 2 C s 68 -5.900332 3 C s
35 4.356599 2 C s 64 -4.276681 3 C s
72 3.268543 3 C s 43 -3.150844 2 C s
10 -2.674005 1 C s 50 -2.300697 2 C dyy
52 -2.289592 2 C dzz 47 -2.255403 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463618D+01
MO Center= 6.7D-01, -2.3D-01, 8.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.111596 2 C s 43 -5.122245 2 C s
64 4.914528 3 C s 68 4.497383 3 C s
35 3.570314 2 C s 14 3.397712 1 C s
60 -3.241053 3 C s 31 -2.931189 2 C s
53 -2.057573 2 C dxx 56 -2.033756 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532520D+01
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.661727 1 C s 6 5.802261 1 C s
2 -4.462347 1 C s 27 -2.832891 1 C dyy
23 -2.739719 1 C dzz 21 -2.719286 1 C dyy
18 -2.688015 1 C dxx 24 -2.673629 1 C dxx
29 -2.614951 1 C dzz 1 2.505907 1 C s
Vector 147 Occ=0.000000D+00 E= 3.563773D+01
MO Center= 6.5D-01, -1.4D-01, 7.5D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.340059 2 C s 68 -6.991414 3 C s
43 -4.692129 2 C s 72 4.402637 3 C s
35 4.161800 2 C s 64 -3.802504 3 C s
31 -3.398362 2 C s 60 3.075004 3 C s
53 -2.416607 2 C dxx 58 -2.334593 2 C dzz
center of mass
--------------
x = 0.05163257 y = -0.00174680 z = 0.00523594
moments of inertia (a.u.)
------------------
69.407056753924 59.453451382059 -19.385423890839
59.453451382059 165.162841423244 9.826613139838
-19.385423890839 9.826613139838 218.245512971161
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.146047 -0.073024 -0.073024 -0.000000
1 0 1 0 0.065413 0.032706 0.032706 0.000000
1 0 0 1 -0.022924 -0.011462 -0.011462 0.000000
2 2 0 0 -14.637729 -58.039104 -58.039104 101.440480
2 1 1 0 0.058547 17.732017 17.732017 -35.405486
2 1 0 1 0.191637 -5.988950 -5.988950 12.169537
2 0 2 0 -14.229023 -28.813649 -28.813649 43.398275
2 0 1 1 -0.129019 3.019602 3.019602 -6.168222
2 0 0 2 -16.371373 -11.757160 -11.757160 7.142947
Task times cpu: 17.5s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17390229 0.38313263 -0.14337346
2 C 6.0000 0.31650271 0.35317163 0.00582854
3 C 6.0000 1.05034871 -0.74297138 0.15742954
4 H 1.0000 -1.65588729 -0.29632438 0.56323854
5 H 1.0000 -1.47077229 0.05643263 -1.14336646
6 H 1.0000 -1.57211129 1.38454163 0.01816554
7 H 1.0000 0.81597971 1.31734963 -0.00498846
8 H 1.0000 0.60056571 -1.72835538 0.17673054
9 H 1.0000 2.12453071 -0.69364138 0.27091254
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8636421684
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53986
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 43.41780
24 Torsion 3 2 1 5 -75.00216
25 Torsion 3 2 1 6 164.48324
26 Torsion 4 1 2 7 -136.02416
27 Torsion 5 1 2 7 105.55587
28 Torsion 6 1 2 7 -14.95873
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17390229 0.38313263 -0.14337346
C 0.31650271 0.35317163 0.00582854
C 1.05034871 -0.74297138 0.15742954
H -1.65588729 -0.29632438 0.56323854
H -1.47077229 0.05643263 -1.14336646
H -1.57211129 1.38454163 0.01816554
H 0.81597971 1.31734963 -0.00498846
H 0.60056571 -1.72835538 0.17673054
H 2.12453071 -0.69364138 0.27091254
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 691.7
Time prior to 1st pass: 691.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9487499016 -1.89D+02 4.17D-04 8.11D-03 695.9
d= 0,ls=0.0,diis 2 -117.9502862142 -1.54D-03 5.92D-05 5.52D-05 700.0
d= 0,ls=0.0,diis 3 -117.9503024412 -1.62D-05 1.14D-05 1.59D-06 704.2
d= 0,ls=0.0,diis 4 -117.9503022902 1.51D-07 5.72D-06 3.07D-06 708.4
Total DFT energy = -117.950302290192
One electron energy = -297.149119873131
Coulomb energy = 126.845102873223
Exchange-Corr. energy = -18.509927458680
Nuclear repulsion energy = 70.863642168396
Numeric. integr. density = 24.000001370860
Total iterative time = 16.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017841D+01
MO Center= 3.2D-01, 3.5D-01, 5.9D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564828 2 C s 31 0.452881 2 C s
39 0.069109 2 C s 43 -0.048083 2 C s
35 0.029986 2 C s 72 0.025070 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016871D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452969 1 C s
10 0.058983 1 C s 6 0.035105 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016246D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452943 3 C s
68 0.058471 3 C s 64 0.036615 3 C s
Vector 4 Occ=2.000000D+00 E=-7.908099D-01
MO Center= 7.9D-02, 6.1D-02, 3.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343603 2 C s 64 0.256528 3 C s
6 0.254263 1 C s 39 0.137450 2 C s
31 -0.128605 2 C s 68 0.097181 3 C s
60 -0.096640 3 C s 2 -0.093536 1 C s
30 -0.086606 2 C s 10 0.082800 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894307D-01
MO Center= -2.6D-01, 4.3D-03, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340958 1 C s 64 -0.307878 3 C s
10 0.150125 1 C s 2 -0.126072 1 C s
68 -0.115567 3 C s 36 -0.111804 2 C px
60 0.110599 3 C s 109 0.087404 6 H s
1 -0.084116 1 C s 32 -0.080100 2 C px
Vector 6 Occ=2.000000D+00 E=-5.573269D-01
MO Center= 3.8D-01, -7.3D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301500 2 C s 64 -0.233296 3 C s
119 0.138402 7 H s 39 0.133972 2 C s
6 -0.129232 1 C s 129 -0.116275 8 H s
66 0.115129 3 C py 118 0.114428 7 H s
68 -0.109059 3 C s 31 -0.101798 2 C s
Vector 7 Occ=2.000000D+00 E=-4.708492D-01
MO Center= 4.5D-01, 5.8D-03, 7.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204384 3 C px 139 0.172886 9 H s
37 0.161622 2 C py 61 0.150742 3 C px
8 0.125246 1 C py 138 0.124672 9 H s
109 0.122549 6 H s 119 0.120772 7 H s
33 0.119201 2 C py 69 0.096034 3 C px
Vector 8 Occ=2.000000D+00 E=-4.281292D-01
MO Center= 3.9D-03, -3.3D-01, 2.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222482 3 C py 129 -0.183125 8 H s
36 0.172254 2 C px 62 0.163460 3 C py
7 -0.153578 1 C px 128 -0.125684 8 H s
32 0.120971 2 C px 8 -0.119214 1 C py
37 -0.117082 2 C py 70 0.113023 3 C py
Vector 9 Occ=2.000000D+00 E=-4.169175D-01
MO Center= -1.1D+00, 2.0D-01, -2.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.273517 1 C pz 99 -0.212102 5 H s
5 0.195162 1 C pz 13 0.167338 1 C pz
89 0.166010 4 H s 98 -0.149373 5 H s
88 0.115732 4 H s 38 0.109770 2 C pz
100 -0.090665 5 H s 90 0.072850 4 H s
Vector 10 Occ=2.000000D+00 E=-3.773156D-01
MO Center= -5.1D-01, 3.4D-01, 3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.219191 1 C py 109 0.208760 6 H s
4 0.156840 1 C py 65 -0.157290 3 C px
108 0.150949 6 H s 12 0.147353 1 C py
37 -0.126726 2 C py 139 -0.121453 9 H s
89 -0.116004 4 H s 61 -0.115280 3 C px
Vector 11 Occ=2.000000D+00 E=-3.481581D-01
MO Center= 3.1D-01, -5.5D-03, 4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.184030 7 H s 7 0.172276 1 C px
36 -0.165030 2 C px 129 -0.143640 8 H s
139 0.134061 9 H s 37 -0.132996 2 C py
118 -0.133184 7 H s 3 0.118812 1 C px
65 0.114470 3 C px 32 -0.113610 2 C px
Vector 12 Occ=2.000000D+00 E=-2.613024D-01
MO Center= 5.2D-01, -2.1D-01, 4.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274814 3 C pz 38 0.252740 2 C pz
71 0.235160 3 C pz 42 0.214031 2 C pz
63 0.182953 3 C pz 34 0.167420 2 C pz
99 0.101640 5 H s 100 0.088892 5 H s
9 -0.085961 1 C pz 89 -0.069052 4 H s
Vector 13 Occ=0.000000D+00 E=-6.127926D-03
MO Center= 4.3D-01, -3.6D-01, 2.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -0.739888 5 H s 91 0.702697 4 H s
75 0.684735 3 C pz 46 -0.636903 2 C pz
72 -0.443640 3 C s 42 -0.387488 2 C pz
71 0.347224 3 C pz 43 0.270701 2 C s
100 -0.266399 5 H s 45 -0.262886 2 C py
Vector 14 Occ=0.000000D+00 E=-4.478882D-03
MO Center= -6.2D-01, 4.3D-01, -8.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.826538 1 C s 43 -3.793658 2 C s
72 2.673946 3 C s 44 1.678109 2 C px
121 -1.450099 7 H s 45 1.142592 2 C py
131 -1.112801 8 H s 111 -1.050018 6 H s
101 -0.978577 5 H s 91 -0.971294 4 H s
Vector 15 Occ=0.000000D+00 E= 1.512598D-02
MO Center= 4.8D-01, 4.8D-01, 4.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.302141 1 C s 121 2.647073 7 H s
72 -2.313489 3 C s 141 1.560584 9 H s
43 -1.428116 2 C s 45 -1.399074 2 C py
91 -1.312541 4 H s 101 -1.098815 5 H s
131 -0.654345 8 H s 111 -0.518354 6 H s
Vector 16 Occ=0.000000D+00 E= 1.722102D-02
MO Center= 4.6D-01, -6.2D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.306745 3 C s 131 -2.240181 8 H s
111 1.822596 6 H s 141 -1.588827 9 H s
43 -1.543211 2 C s 121 1.121447 7 H s
74 -0.548077 3 C py 15 0.524745 1 C px
16 -0.507222 1 C py 45 -0.366729 2 C py
Vector 17 Occ=0.000000D+00 E= 3.857837D-02
MO Center= -1.3D+00, 9.6D-02, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.420443 2 C s 72 -4.631356 3 C s
101 -3.989763 5 H s 111 2.137494 6 H s
91 2.040731 4 H s 73 1.498088 3 C px
17 -1.461318 1 C pz 14 -1.360910 1 C s
45 -1.271983 2 C py 131 0.882420 8 H s
Vector 18 Occ=0.000000D+00 E= 4.560922D-02
MO Center= 8.7D-01, -3.5D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.035735 9 H s 43 5.619626 2 C s
131 -5.054489 8 H s 121 -4.842721 7 H s
73 -3.570275 3 C px 44 3.433273 2 C px
74 -3.110827 3 C py 72 -3.028803 3 C s
45 1.771808 2 C py 111 1.252905 6 H s
Vector 19 Occ=0.000000D+00 E= 5.218490D-02
MO Center= -9.6D-01, -8.7D-02, 6.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.009721 2 C s 72 -4.312842 3 C s
111 4.175091 6 H s 91 -3.843984 4 H s
131 3.290802 8 H s 14 -2.218779 1 C s
73 2.082972 3 C px 16 -1.792281 1 C py
141 -1.526402 9 H s 44 -1.141834 2 C px
Vector 20 Occ=0.000000D+00 E= 7.974704D-02
MO Center= -8.5D-01, -1.0D-01, 4.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.279431 3 C s 43 -4.819320 2 C s
45 3.109006 2 C py 14 -2.807021 1 C s
44 -2.501705 2 C px 15 -2.253226 1 C px
74 2.248295 3 C py 16 -2.194462 1 C py
101 -2.040473 5 H s 131 1.627471 8 H s
Vector 21 Occ=0.000000D+00 E= 8.769255D-02
MO Center= 4.5D-01, -2.5D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.212946 2 C s 72 -5.621304 3 C s
14 -2.867470 1 C s 45 -2.748050 2 C py
91 2.491840 4 H s 16 1.680020 1 C py
121 1.502487 7 H s 101 -1.418373 5 H s
73 1.389601 3 C px 74 -1.214180 3 C py
Vector 22 Occ=0.000000D+00 E= 9.082366D-02
MO Center= 7.5D-02, -4.9D-02, -9.5D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.683491 2 C s 72 -17.211361 3 C s
14 -16.554637 1 C s 45 -8.030705 2 C py
121 7.006910 7 H s 73 5.973664 3 C px
44 -5.301737 2 C px 15 -5.148008 1 C px
141 -3.720696 9 H s 131 2.911642 8 H s
Vector 23 Occ=0.000000D+00 E= 1.077655D-01
MO Center= -4.3D-01, 8.2D-01, -4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.379255 2 C s 14 -7.339961 1 C s
72 -5.671106 3 C s 91 -3.655922 4 H s
45 -2.984176 2 C py 101 2.845103 5 H s
17 2.710522 1 C pz 15 -2.411797 1 C px
131 2.327646 8 H s 73 2.177865 3 C px
Vector 24 Occ=0.000000D+00 E= 1.147443D-01
MO Center= 9.4D-02, 3.1D-01, 5.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.471967 1 C s 72 -6.208700 3 C s
44 5.289302 2 C px 43 -3.668040 2 C s
45 -3.596052 2 C py 16 2.850238 1 C py
91 1.872784 4 H s 73 -1.830791 3 C px
15 1.505713 1 C px 68 -1.356688 3 C s
Vector 25 Occ=0.000000D+00 E= 1.235095D-01
MO Center= -8.9D-01, 4.1D-01, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.566427 1 C s 111 -3.474932 6 H s
91 -2.869761 4 H s 44 2.655978 2 C px
141 -2.651299 9 H s 101 -2.426401 5 H s
72 2.373818 3 C s 39 -1.327432 2 C s
68 -1.281756 3 C s 15 -1.254209 1 C px
Vector 26 Occ=0.000000D+00 E= 1.366758D-01
MO Center= 4.0D-01, 6.5D-01, 6.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.139792 1 C s 72 -7.918042 3 C s
121 6.229657 7 H s 45 -5.058833 2 C py
43 -2.861548 2 C s 91 -2.762334 4 H s
74 -2.068620 3 C py 131 -1.853225 8 H s
141 1.837206 9 H s 101 -1.665173 5 H s
Vector 27 Occ=0.000000D+00 E= 1.388790D-01
MO Center= 4.0D-01, -9.7D-02, -5.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.431423 1 C s 44 8.798131 2 C px
72 -8.575440 3 C s 74 -4.870915 3 C py
15 4.503838 1 C px 17 4.202996 1 C pz
101 3.385693 5 H s 131 -3.346980 8 H s
43 -2.606592 2 C s 46 -2.611772 2 C pz
Vector 28 Occ=0.000000D+00 E= 1.405692D-01
MO Center= 3.1D-01, -3.5D-01, 3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.846841 1 C s 72 -12.599969 3 C s
44 6.100691 2 C px 141 4.317223 9 H s
111 -4.266959 6 H s 43 -3.805786 2 C s
16 2.900227 1 C py 73 -2.554763 3 C px
131 2.562102 8 H s 101 2.497779 5 H s
Vector 29 Occ=0.000000D+00 E= 1.447589D-01
MO Center= 5.1D-01, -6.5D-01, 3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.496089 1 C s 72 -22.298871 3 C s
44 16.791764 2 C px 74 -10.341681 3 C py
15 8.227908 1 C px 131 -7.125227 8 H s
45 -5.829618 2 C py 91 4.613684 4 H s
46 4.548072 2 C pz 16 2.720796 1 C py
Vector 30 Occ=0.000000D+00 E= 1.590976D-01
MO Center= 9.5D-01, -5.5D-01, 9.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 -11.053694 3 C px 72 10.175772 3 C s
141 10.067862 9 H s 131 -8.895850 8 H s
14 -8.775793 1 C s 45 8.012609 2 C py
121 -6.905995 7 H s 74 -4.110070 3 C py
44 3.185882 2 C px 15 -3.028174 1 C px
Vector 31 Occ=0.000000D+00 E= 1.689875D-01
MO Center= -5.8D-02, 1.3D-01, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.119796 2 C s 72 -34.710767 3 C s
44 7.582280 2 C px 74 -7.452946 3 C py
111 5.877645 6 H s 45 -4.927221 2 C py
101 -4.723354 5 H s 121 -4.428241 7 H s
73 4.058357 3 C px 16 -2.953470 1 C py
Vector 32 Occ=0.000000D+00 E= 1.838954D-01
MO Center= -1.1D+00, 1.2D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.938594 3 C s 43 -13.252267 2 C s
45 7.565504 2 C py 91 -4.794380 4 H s
74 4.555132 3 C py 121 -4.119793 7 H s
44 -2.416956 2 C px 101 2.417087 5 H s
131 2.392187 8 H s 17 2.050267 1 C pz
Vector 33 Occ=0.000000D+00 E= 2.028190D-01
MO Center= -2.4D-01, -1.9D-01, 7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.639666 3 C s 43 -20.952586 2 C s
45 10.338014 2 C py 44 -8.528097 2 C px
74 7.791901 3 C py 14 -7.131058 1 C s
73 -3.667519 3 C px 15 -2.909425 1 C px
68 -2.888062 3 C s 111 -2.596970 6 H s
Vector 34 Occ=0.000000D+00 E= 2.146695D-01
MO Center= 7.0D-01, -1.9D-01, 6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.292124 2 C s 14 -33.309232 1 C s
72 -31.590876 3 C s 45 -10.493206 2 C py
44 -10.147157 2 C px 15 -9.206421 1 C px
121 5.201867 7 H s 73 4.325381 3 C px
140 3.598745 9 H s 39 -3.579708 2 C s
Vector 35 Occ=0.000000D+00 E= 2.216652D-01
MO Center= -3.0D-01, 4.3D-01, -2.2D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.329117 2 C s 72 -23.237710 3 C s
73 7.929049 3 C px 45 -5.327122 2 C py
141 -3.704550 9 H s 14 -2.864538 1 C s
74 -2.868542 3 C py 110 2.637095 6 H s
120 -2.621538 7 H s 100 -2.487709 5 H s
Vector 36 Occ=0.000000D+00 E= 2.570386D-01
MO Center= -4.9D-01, 1.5D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.427156 1 C s 44 15.929906 2 C px
43 -14.730745 2 C s 15 8.053048 1 C px
72 -6.943859 3 C s 74 -6.348897 3 C py
121 -6.193586 7 H s 73 -5.855680 3 C px
131 -5.802630 8 H s 141 4.881676 9 H s
Vector 37 Occ=0.000000D+00 E= 2.961530D-01
MO Center= -9.7D-01, 3.1D-01, -5.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.194941 1 C s 43 -15.085113 2 C s
10 7.882079 1 C s 73 6.646000 3 C px
45 -6.068484 2 C py 121 5.954909 7 H s
39 -5.845809 2 C s 141 -5.264899 9 H s
100 -5.219515 5 H s 90 -4.982033 4 H s
Vector 38 Occ=0.000000D+00 E= 3.461032D-01
MO Center= 2.7D-01, -1.4D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.658591 1 C s 44 14.621588 2 C px
43 -12.886109 2 C s 73 -11.487673 3 C px
131 -7.793463 8 H s 45 7.729966 2 C py
74 -7.455292 3 C py 141 6.728416 9 H s
121 -6.443030 7 H s 10 6.059004 1 C s
Vector 39 Occ=0.000000D+00 E= 3.591556D-01
MO Center= 4.2D-01, -5.6D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.161847 3 C s 68 -9.212811 3 C s
43 -8.882935 2 C s 39 7.999222 2 C s
44 -5.837989 2 C px 14 -5.124078 1 C s
74 4.837202 3 C py 41 -4.394333 2 C py
45 4.265592 2 C py 70 -4.028047 3 C py
Vector 40 Occ=0.000000D+00 E= 4.131650D-01
MO Center= 1.0D-01, 2.9D-01, 4.7D-04, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.316733 2 C s 72 -10.730768 3 C s
45 -6.598953 2 C py 68 -6.062946 3 C s
73 3.810534 3 C px 121 3.378488 7 H s
64 2.539209 3 C s 141 -2.500409 9 H s
14 -2.259259 1 C s 90 -2.160607 4 H s
Vector 41 Occ=0.000000D+00 E= 4.296708D-01
MO Center= -2.1D-01, 1.0D-02, 1.2D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.446478 2 C s 14 -9.092374 1 C s
39 -5.244583 2 C s 10 -4.086986 1 C s
73 -3.978924 3 C px 141 3.688014 9 H s
72 -3.216082 3 C s 35 2.507964 2 C s
74 -2.484834 3 C py 130 -2.485353 8 H s
Vector 42 Occ=0.000000D+00 E= 4.372508D-01
MO Center= 7.3D-02, 2.0D-01, -3.6D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.399155 3 C s 43 -6.925390 2 C s
10 5.322772 1 C s 45 4.562244 2 C py
39 -4.037860 2 C s 121 -3.229289 7 H s
74 3.143822 3 C py 120 -2.711982 7 H s
110 -2.398715 6 H s 14 2.140411 1 C s
Vector 43 Occ=0.000000D+00 E= 4.529580D-01
MO Center= -1.0D+00, 4.1D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.475357 2 C s 72 -12.378165 3 C s
45 -5.424612 2 C py 68 -3.711759 3 C s
17 -3.651914 1 C pz 74 -3.057709 3 C py
100 -2.386649 5 H s 14 -2.363595 1 C s
91 2.368221 4 H s 101 -2.317418 5 H s
Vector 44 Occ=0.000000D+00 E= 4.774935D-01
MO Center= -4.0D-01, 4.2D-02, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.451587 2 C s 72 -8.847321 3 C s
14 -3.159366 1 C s 73 3.016755 3 C px
45 -2.682155 2 C py 16 -2.303939 1 C py
111 2.065957 6 H s 74 -1.690792 3 C py
39 -1.528055 2 C s 141 -1.518495 9 H s
Vector 45 Occ=0.000000D+00 E= 4.984046D-01
MO Center= 4.7D-01, -5.7D-01, 1.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.260913 3 C s 43 -15.292476 2 C s
45 6.545201 2 C py 10 4.996358 1 C s
14 5.007553 1 C s 140 -2.869977 9 H s
121 -2.579487 7 H s 16 -2.549144 1 C py
68 -2.451351 3 C s 131 -2.321428 8 H s
Vector 46 Occ=0.000000D+00 E= 5.296889D-01
MO Center= 1.5D-01, -8.2D-02, -5.0D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.180595 2 C s 10 -10.705969 1 C s
14 -8.903149 1 C s 72 -5.219048 3 C s
120 -3.280886 7 H s 6 3.224686 1 C s
39 2.984310 2 C s 130 2.781742 8 H s
121 -2.424511 7 H s 100 2.219322 5 H s
Vector 47 Occ=0.000000D+00 E= 5.334500D-01
MO Center= 6.5D-01, 4.8D-02, 7.6D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.862154 2 C s 14 -3.706414 1 C s
72 -3.630363 3 C s 10 -3.574253 1 C s
39 2.418679 2 C s 120 -1.598211 7 H s
13 -1.501566 1 C pz 110 1.353183 6 H s
6 1.163634 1 C s 130 1.147614 8 H s
Vector 48 Occ=0.000000D+00 E= 5.445143D-01
MO Center= 6.0D-01, -8.1D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.783108 3 C s 72 -11.800419 3 C s
43 6.206188 2 C s 39 -5.965750 2 C s
10 5.373515 1 C s 14 4.687991 1 C s
64 -4.228777 3 C s 44 2.876511 2 C px
35 2.484587 2 C s 85 -2.349812 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.520661D-01
MO Center= -9.0D-01, 2.5D-01, -3.5D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.175155 1 C s 6 -4.224549 1 C s
68 -3.367634 3 C s 39 -2.939041 2 C s
100 -2.838431 5 H s 24 -2.609218 1 C dxx
110 -2.289312 6 H s 140 2.208185 9 H s
27 -2.143938 1 C dyy 29 -2.032841 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.589303D-01
MO Center= 5.6D-01, 4.0D-01, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.281974 2 C s 39 -9.604567 2 C s
72 -7.975202 3 C s 14 -5.452269 1 C s
10 -3.646886 1 C s 120 2.815030 7 H s
131 2.777149 8 H s 73 2.689130 3 C px
68 2.375408 3 C s 35 2.336741 2 C s
Vector 51 Occ=0.000000D+00 E= 5.699432D-01
MO Center= -7.5D-01, 5.1D-01, 1.4D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.283601 1 C s 68 7.909081 3 C s
44 5.259455 2 C px 72 -4.876452 3 C s
39 -3.758807 2 C s 12 3.480754 1 C py
110 -3.485638 6 H s 111 3.203196 6 H s
121 -2.277611 7 H s 74 -2.150551 3 C py
Vector 52 Occ=0.000000D+00 E= 5.752677D-01
MO Center= -1.1D+00, -9.9D-02, 2.0D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.069408 2 C s 10 -5.748400 1 C s
72 -4.884940 3 C s 14 -3.894444 1 C s
13 -3.357727 1 C pz 90 3.332287 4 H s
91 -2.897911 4 H s 101 2.548252 5 H s
131 1.781170 8 H s 6 1.761754 1 C s
Vector 53 Occ=0.000000D+00 E= 6.004190D-01
MO Center= 2.1D-01, -1.4D-01, -4.1D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.129422 2 C s 39 -9.944351 2 C s
72 -7.887178 3 C s 14 -7.114477 1 C s
10 5.987941 1 C s 44 -4.122733 2 C px
15 -3.128817 1 C px 45 -2.723242 2 C py
11 2.601790 1 C px 35 2.436234 2 C s
Vector 54 Occ=0.000000D+00 E= 6.032161D-01
MO Center= 1.6D-01, 1.0D-01, 3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.342631 2 C s 39 11.556591 2 C s
10 -8.612479 1 C s 72 7.459384 3 C s
44 4.423734 2 C px 14 3.859295 1 C s
45 3.446996 2 C py 40 -3.036783 2 C px
15 2.845302 1 C px 35 -2.839879 2 C s
Vector 55 Occ=0.000000D+00 E= 6.388680D-01
MO Center= 4.3D-01, -3.4D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.103822 1 C s 39 -5.547803 2 C s
43 3.907860 2 C s 72 -3.290108 3 C s
100 -2.293725 5 H s 6 -1.952250 1 C s
35 1.610677 2 C s 13 -1.418836 1 C pz
40 1.341414 2 C px 91 -1.223137 4 H s
Vector 56 Occ=0.000000D+00 E= 6.812641D-01
MO Center= -2.1D-01, 2.4D-01, 9.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.971201 1 C s 43 -12.444623 2 C s
39 6.360632 2 C s 10 -6.299845 1 C s
15 2.829384 1 C px 40 -2.708657 2 C px
11 -2.412926 1 C px 44 2.357242 2 C px
100 -2.154160 5 H s 72 2.007674 3 C s
Vector 57 Occ=0.000000D+00 E= 6.867509D-01
MO Center= 9.7D-01, -2.6D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.694999 1 C s 43 -10.803718 2 C s
44 10.642374 2 C px 73 -9.479747 3 C px
45 7.460415 2 C py 120 -6.141781 7 H s
130 -5.927870 8 H s 72 5.867701 3 C s
121 -5.524779 7 H s 141 5.010560 9 H s
Vector 58 Occ=0.000000D+00 E= 6.999422D-01
MO Center= -3.3D-01, 4.0D-02, -1.8D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.569628 1 C s 43 -12.114577 2 C s
44 5.571773 2 C px 10 -4.577444 1 C s
15 4.081852 1 C px 39 3.631837 2 C s
11 -2.787604 1 C px 90 -2.774552 4 H s
40 -2.651040 2 C px 100 -2.566692 5 H s
Vector 59 Occ=0.000000D+00 E= 7.202111D-01
MO Center= 7.7D-01, -2.2D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.029959 3 C s 43 -18.255898 2 C s
68 -14.898884 3 C s 39 13.442647 2 C s
44 -6.232829 2 C px 74 6.240520 3 C py
70 -6.141984 3 C py 41 -5.976141 2 C py
45 5.466141 2 C py 40 5.237301 2 C px
Vector 60 Occ=0.000000D+00 E= 7.768860D-01
MO Center= 2.0D-01, -1.4D-01, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.516476 2 C px 69 -3.235908 3 C px
44 -2.162150 2 C px 70 -2.151265 3 C py
73 2.111433 3 C px 141 -2.073535 9 H s
139 2.048469 9 H s 131 1.959863 8 H s
43 -1.610004 2 C s 74 1.606467 3 C py
Vector 61 Occ=0.000000D+00 E= 8.345631D-01
MO Center= -7.0D-01, 5.0D-01, -1.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.782690 1 C s 68 4.344167 3 C s
41 3.518180 2 C py 72 -2.552642 3 C s
10 -2.505484 1 C s 43 -2.288274 2 C s
45 -1.985265 2 C py 119 -1.532599 7 H s
121 1.490561 7 H s 12 -1.437351 1 C py
Vector 62 Occ=0.000000D+00 E= 8.809252D-01
MO Center= -6.8D-01, 2.1D-01, 2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.979151 1 C s 72 2.775941 3 C s
14 -2.634853 1 C s 39 -2.475644 2 C s
41 -2.075697 2 C py 68 -1.854649 3 C s
69 1.396314 3 C px 6 -1.330984 1 C s
45 1.154366 2 C py 119 1.093717 7 H s
Vector 63 Occ=0.000000D+00 E= 9.126365D-01
MO Center= 1.1D+00, -1.1D+00, 2.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.043850 3 C px 73 -2.011250 3 C px
70 1.961540 3 C py 139 -1.727413 9 H s
141 1.717442 9 H s 40 -1.632067 2 C px
131 -1.519051 8 H s 44 1.496665 2 C px
129 1.493001 8 H s 10 -1.202732 1 C s
Vector 64 Occ=0.000000D+00 E= 9.315927D-01
MO Center= -2.4D-01, 9.9D-02, -8.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.986110 2 C s 10 -7.132834 1 C s
41 -5.111122 2 C py 14 4.985620 1 C s
68 -4.499971 3 C s 40 -3.883812 2 C px
69 3.361214 3 C px 11 -3.195958 1 C px
43 -2.968286 2 C s 35 -2.830099 2 C s
Vector 65 Occ=0.000000D+00 E= 9.344728D-01
MO Center= -3.1D-01, 3.0D-01, -8.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.244537 1 C s 39 -2.247942 2 C s
72 1.990428 3 C s 40 1.248455 2 C px
6 -1.236893 1 C s 68 -1.179767 3 C s
42 -1.058896 2 C pz 41 -1.002789 2 C py
27 -0.955274 1 C dyy 45 0.908830 2 C py
Vector 66 Occ=0.000000D+00 E= 9.876391D-01
MO Center= 5.0D-01, -1.6D-01, 4.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.236470 1 C s 43 -2.522230 2 C s
39 2.197123 2 C s 10 -2.063363 1 C s
40 -1.965456 2 C px 44 1.212605 2 C px
28 -1.098513 1 C dyz 11 -1.075487 1 C px
68 1.074047 3 C s 147 1.045671 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.013223D+00
MO Center= 5.6D-01, -4.6D-01, 1.4D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.931468 2 C s 41 -1.907403 2 C py
68 -1.911897 3 C s 12 1.274225 1 C py
42 1.218810 2 C pz 72 1.195539 3 C s
40 1.175805 2 C px 71 -1.170139 3 C pz
137 1.146204 8 H pz 109 -1.059981 6 H s
Vector 68 Occ=0.000000D+00 E= 1.028185D+00
MO Center= 1.5D-01, -5.1D-04, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.390099 3 C s 10 4.729817 1 C s
43 -4.511652 2 C s 40 4.361012 2 C px
68 -2.519634 3 C s 41 -2.359357 2 C py
45 2.272448 2 C py 12 1.690596 1 C py
109 -1.642601 6 H s 11 1.236776 1 C px
Vector 69 Occ=0.000000D+00 E= 1.084593D+00
MO Center= -3.9D-01, 5.1D-02, 2.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.650145 2 C s 68 -6.856502 3 C s
14 -5.589682 1 C s 72 -4.961239 3 C s
45 -2.563314 2 C py 70 -2.534304 3 C py
35 2.273561 2 C s 40 1.948581 2 C px
44 -1.665964 2 C px 69 1.658590 3 C px
Vector 70 Occ=0.000000D+00 E= 1.120775D+00
MO Center= -3.1D-02, 2.3D-04, 4.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.314624 2 C s 10 -2.369519 1 C s
86 -1.834987 3 C dyz 13 -1.741981 1 C pz
42 1.558944 2 C pz 41 -1.463371 2 C py
64 -1.256257 3 C s 35 -1.230204 2 C s
84 1.156164 3 C dxz 25 1.014492 1 C dxy
Vector 71 Occ=0.000000D+00 E= 1.143920D+00
MO Center= -2.3D-01, 1.2D-01, 5.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.742569 3 C s 43 -3.600687 2 C s
45 2.861280 2 C py 13 2.817308 1 C pz
40 2.641214 2 C px 10 2.573551 1 C s
64 -2.371185 3 C s 41 -2.141910 2 C py
82 -1.849946 3 C dxx 87 -1.508054 3 C dzz
Vector 72 Occ=0.000000D+00 E= 1.168264D+00
MO Center= -2.9D-01, 6.8D-02, -8.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.611990 3 C s 10 3.255284 1 C s
40 2.665888 2 C px 64 -2.532892 3 C s
13 -2.237841 1 C pz 39 -2.190507 2 C s
43 -2.053895 2 C s 99 -1.992625 5 H s
72 1.877133 3 C s 87 -1.687162 3 C dzz
Vector 73 Occ=0.000000D+00 E= 1.171819D+00
MO Center= -7.1D-01, 5.2D-02, -2.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.891589 1 C s 43 -4.945607 2 C s
12 -3.716900 1 C py 41 3.475856 2 C py
68 3.159771 3 C s 10 2.881166 1 C s
44 2.318308 2 C px 39 -2.159782 2 C s
70 1.823984 3 C py 89 -1.732089 4 H s
Vector 74 Occ=0.000000D+00 E= 1.212736D+00
MO Center= -7.7D-01, 1.2D-01, -9.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.162953 1 C s 68 -7.092320 3 C s
72 4.890555 3 C s 11 4.487621 1 C px
43 -4.398282 2 C s 64 3.667516 3 C s
35 -3.084800 2 C s 56 -2.732417 2 C dyy
82 2.549158 3 C dxx 85 2.458161 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.235612D+00
MO Center= 8.7D-02, 3.9D-02, 9.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.150854 3 C s 10 -4.607398 1 C s
43 -3.800907 2 C s 14 2.637546 1 C s
70 2.363869 3 C py 35 -2.259366 2 C s
6 2.036239 1 C s 69 -2.038574 3 C px
41 2.011299 2 C py 29 1.863782 1 C dzz
Vector 76 Occ=0.000000D+00 E= 1.290403D+00
MO Center= 2.6D-01, 1.5D-02, 3.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.527331 3 C s 53 -1.418163 2 C dxx
83 -1.406095 3 C dxy 35 -1.305908 2 C s
26 -1.299136 1 C dxz 130 -1.250247 8 H s
11 1.238140 1 C px 84 -1.189011 3 C dxz
10 1.153974 1 C s 129 1.078610 8 H s
Vector 77 Occ=0.000000D+00 E= 1.305766D+00
MO Center= -7.9D-03, -1.5D-01, -3.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -10.997591 3 C s 10 10.703774 1 C s
72 9.289299 3 C s 43 -7.491400 2 C s
40 6.332643 2 C px 70 -4.916311 3 C py
39 4.543163 2 C s 41 -3.663681 2 C py
11 3.063893 1 C px 29 -2.367020 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.332722D+00
MO Center= -2.5D-01, 2.9D-01, 6.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.192198 1 C s 39 -4.465873 2 C s
40 3.549100 2 C px 43 2.589892 2 C s
14 -2.351092 1 C s 27 -2.282780 1 C dyy
72 -2.124135 3 C s 6 -1.783407 1 C s
13 1.368995 1 C pz 35 1.357639 2 C s
Vector 79 Occ=0.000000D+00 E= 1.355240D+00
MO Center= -2.7D-01, 3.1D-01, 3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.465288 3 C s 10 -4.888846 1 C s
39 3.983628 2 C s 40 -2.522680 2 C px
64 -2.271868 3 C s 82 -2.000903 3 C dxx
57 -1.873318 2 C dyz 110 1.798769 6 H s
85 -1.552274 3 C dyy 11 -1.511848 1 C px
Vector 80 Occ=0.000000D+00 E= 1.382443D+00
MO Center= -2.1D-01, 1.4D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.877180 2 C s 72 -11.737513 3 C s
39 -11.451479 2 C s 68 9.436672 3 C s
41 2.998947 2 C py 45 -2.823173 2 C py
70 2.600259 3 C py 64 -2.540161 3 C s
35 2.313215 2 C s 74 -2.152207 3 C py
Vector 81 Occ=0.000000D+00 E= 1.390854D+00
MO Center= -6.3D-01, 2.9D-01, -1.8D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.405072 2 C s 43 -4.797983 2 C s
6 -3.544696 1 C s 24 -3.514837 1 C dxx
68 -3.170075 3 C s 40 -2.833687 2 C px
27 -2.691594 1 C dyy 35 -2.660832 2 C s
58 -2.380540 2 C dzz 56 -2.356503 2 C dyy
Vector 82 Occ=0.000000D+00 E= 1.428929D+00
MO Center= 1.8D-01, 1.7D-01, -2.3D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.968032 2 C s 43 -7.168940 2 C s
72 5.360705 3 C s 12 2.840380 1 C py
109 -2.819803 6 H s 129 2.238753 8 H s
10 -1.956051 1 C s 83 -1.878662 3 C dxy
69 1.822996 3 C px 25 -1.756799 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.443455D+00
MO Center= -8.0D-01, 3.8D-01, 3.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -4.132113 1 C dyz 10 3.821942 1 C s
39 -3.303131 2 C s 99 3.312214 5 H s
68 2.911352 3 C s 89 -2.645659 4 H s
13 2.482005 1 C pz 57 2.211758 2 C dyz
6 -2.053135 1 C s 29 -1.990722 1 C dzz
Vector 84 Occ=0.000000D+00 E= 1.454961D+00
MO Center= 3.3D-01, 9.4D-03, 9.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.128448 2 C s 10 -4.223089 1 C s
41 -4.036541 2 C py 44 -3.973840 2 C px
43 -3.617561 2 C s 69 3.150838 3 C px
72 3.088110 3 C s 74 3.005090 3 C py
29 2.837147 1 C dzz 68 -2.829989 3 C s
Vector 85 Occ=0.000000D+00 E= 1.484829D+00
MO Center= 4.4D-01, -2.7D-01, 3.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.173370 3 C s 10 9.373192 1 C s
39 -9.305495 2 C s 72 -5.995293 3 C s
85 -4.513721 3 C dyy 64 -4.281643 3 C s
6 -4.065898 1 C s 35 3.953419 2 C s
43 3.644034 2 C s 29 -3.616956 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.509602D+00
MO Center= 3.6D-01, -7.9D-01, 9.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.896140 1 C s 68 7.598088 3 C s
44 5.560599 2 C px 43 -4.606634 2 C s
39 -4.205434 2 C s 130 -3.657620 8 H s
10 2.971601 1 C s 73 -2.622904 3 C px
129 -2.562854 8 H s 121 -2.546266 7 H s
Vector 87 Occ=0.000000D+00 E= 1.520354D+00
MO Center= -1.3D-01, -8.5D-02, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.454441 1 C dxz 99 -2.921370 5 H s
39 2.753155 2 C s 55 2.456926 2 C dxz
107 -1.748675 5 H pz 100 -1.694064 5 H s
68 -1.615215 3 C s 13 -1.592233 1 C pz
85 -1.414322 3 C dyy 129 1.384162 8 H s
Vector 88 Occ=0.000000D+00 E= 1.529707D+00
MO Center= 1.3D-01, 1.2D-01, 7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.037337 2 C s 14 11.569712 1 C s
39 8.786705 2 C s 10 6.897041 1 C s
44 5.422867 2 C px 72 4.433536 3 C s
73 -4.255268 3 C px 45 3.516194 2 C py
120 -3.168321 7 H s 130 -2.566972 8 H s
Vector 89 Occ=0.000000D+00 E= 1.549180D+00
MO Center= -4.9D-01, -6.7D-02, -4.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.531008 1 C s 14 5.746062 1 C s
39 -4.872347 2 C s 90 -2.878351 4 H s
100 -2.730927 5 H s 73 2.649273 3 C px
120 2.409277 7 H s 43 -2.307301 2 C s
45 -2.309127 2 C py 83 -2.134000 3 C dxy
Vector 90 Occ=0.000000D+00 E= 1.610179D+00
MO Center= -3.5D-01, 1.7D-02, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.833135 2 C s 6 5.884176 1 C s
10 -5.794697 1 C s 14 5.344263 1 C s
68 -4.697032 3 C s 43 -4.511501 2 C s
27 4.107970 1 C dyy 109 -3.978636 6 H s
29 3.395150 1 C dzz 139 3.166691 9 H s
Vector 91 Occ=0.000000D+00 E= 1.700647D+00
MO Center= -3.8D-01, 3.2D-01, -1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.143934 1 C s 68 4.866185 3 C s
54 4.674814 2 C dxy 6 4.211260 1 C s
10 -4.070887 1 C s 72 -4.019403 3 C s
25 3.722020 1 C dxy 27 3.467945 1 C dyy
89 -2.741165 4 H s 56 -2.677673 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.888603D+00
MO Center= 1.8D-01, -1.2D-01, -2.3D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.619740 7 H s 56 -7.705060 2 C dyy
82 7.013726 3 C dxx 139 -6.726810 9 H s
54 -6.489987 2 C dxy 39 4.942871 2 C s
10 -4.813034 1 C s 35 -4.632380 2 C s
68 -3.966737 3 C s 64 3.268688 3 C s
Vector 93 Occ=0.000000D+00 E= 1.970103D+00
MO Center= 4.8D-01, -3.5D-02, 4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.616171 2 C dxx 129 6.471954 8 H s
64 -6.320812 3 C s 43 5.935446 2 C s
85 -5.942565 3 C dyy 6 -5.396383 1 C s
82 -5.028577 3 C dxx 10 5.000574 1 C s
14 -4.934119 1 C s 35 4.567703 2 C s
Vector 94 Occ=0.000000D+00 E= 2.611166D+00
MO Center= -1.1D+00, -2.6D-02, -3.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.995851 4 H s 39 2.250378 2 C s
99 -2.137212 5 H s 68 -1.943288 3 C s
13 -1.594082 1 C pz 139 -1.306895 9 H s
82 1.252879 3 C dxx 119 1.257297 7 H s
88 -1.164484 4 H s 10 -1.129564 1 C s
Vector 95 Occ=0.000000D+00 E= 2.656393D+00
MO Center= -1.0D+00, 6.5D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.816305 2 C s 72 -4.832595 3 C s
109 -3.774319 6 H s 14 -2.519264 1 C s
39 -2.162295 2 C s 12 1.964065 1 C py
99 1.596265 5 H s 45 -1.407054 2 C py
111 1.329883 6 H s 73 1.274929 3 C px
Vector 96 Occ=0.000000D+00 E= 2.729209D+00
MO Center= 3.0D-01, -2.6D-01, 1.7D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.782644 7 H s 129 -3.721009 8 H s
10 -3.167510 1 C s 14 2.980799 1 C s
39 2.377816 2 C s 72 -1.959198 3 C s
35 -1.908475 2 C s 64 1.913942 3 C s
56 -1.721491 2 C dyy 82 1.457562 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.766682D+00
MO Center= 5.0D-01, -4.9D-03, 7.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.221913 1 C s 43 -1.204516 2 C s
38 -1.183935 2 C pz 67 -1.043297 3 C pz
109 1.038167 6 H s 34 0.941255 2 C pz
26 0.828309 1 C dxz 63 0.832200 3 C pz
68 0.706958 3 C s 12 -0.588837 1 C py
Vector 98 Occ=0.000000D+00 E= 2.832164D+00
MO Center= 1.3D+00, -2.9D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.206759 3 C s 139 4.858918 9 H s
43 -4.364934 2 C s 45 2.377943 2 C py
64 -2.333120 3 C s 119 2.315374 7 H s
85 -2.040316 3 C dyy 41 -2.004414 2 C py
129 1.983611 8 H s 68 -1.889551 3 C s
Vector 99 Occ=0.000000D+00 E= 2.887587D+00
MO Center= 5.6D-01, -3.1D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.490284 4 H s 38 -1.216434 2 C pz
67 1.204518 3 C pz 43 -1.011696 2 C s
72 0.982937 3 C s 63 -0.870303 3 C pz
34 0.838338 2 C pz 13 -0.723486 1 C pz
86 0.704039 3 C dyz 139 0.688114 9 H s
Vector 100 Occ=0.000000D+00 E= 2.968347D+00
MO Center= 3.6D-01, -1.9D-01, 6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.035139 2 C s 14 3.953863 1 C s
43 -3.534603 2 C s 129 3.448596 8 H s
69 3.273730 3 C px 41 -3.036127 2 C py
40 -2.555513 2 C px 119 2.034911 7 H s
10 -1.934766 1 C s 72 1.795357 3 C s
Vector 101 Occ=0.000000D+00 E= 3.036896D+00
MO Center= -7.1D-01, 7.8D-02, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -4.803028 1 C s 99 -4.519506 5 H s
6 4.485294 1 C s 89 -4.143685 4 H s
109 -3.885776 6 H s 64 3.187721 3 C s
119 3.102844 7 H s 35 -2.927587 2 C s
139 -2.787248 9 H s 129 -2.628284 8 H s
Vector 102 Occ=0.000000D+00 E= 3.096131D+00
MO Center= 8.7D-03, -9.7D-02, 9.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.469855 4 H s 13 -1.121130 1 C pz
129 1.060233 8 H s 64 -0.973860 3 C s
12 0.953926 1 C py 51 -0.946684 2 C dyz
82 -0.926771 3 C dxx 78 -0.897107 3 C dxz
6 -0.884044 1 C s 119 -0.884155 7 H s
Vector 103 Occ=0.000000D+00 E= 3.145167D+00
MO Center= -1.4D-01, -3.6D-02, -5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.440373 1 C s 43 2.284757 2 C s
119 -2.180642 7 H s 72 -2.100511 3 C s
39 -1.898854 2 C s 85 -1.763048 3 C dyy
35 1.726255 2 C s 40 1.641790 2 C px
99 1.463268 5 H s 54 1.196816 2 C dxy
Vector 104 Occ=0.000000D+00 E= 3.165790D+00
MO Center= 6.5D-01, -3.6D-01, 8.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 1.724255 2 C s 119 -1.731709 7 H s
10 1.631320 1 C s 53 1.569142 2 C dxx
85 -1.364148 3 C dyy 6 -1.171001 1 C s
64 -1.176177 3 C s 39 -1.119032 2 C s
99 1.124539 5 H s 80 -1.101960 3 C dyz
Vector 105 Occ=0.000000D+00 E= 3.168406D+00
MO Center= -1.5D-01, 1.9D-02, -4.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.128342 5 H s 10 2.070397 1 C s
53 1.448416 2 C dxx 70 -1.167669 3 C py
35 1.111345 2 C s 109 1.105334 6 H s
26 1.066804 1 C dxz 13 -1.059551 1 C pz
40 1.033487 2 C px 85 -0.992112 3 C dyy
Vector 106 Occ=0.000000D+00 E= 3.191367D+00
MO Center= 3.4D-01, -2.1D-02, 3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.068774 3 C s 64 -2.529998 3 C s
119 -2.348272 7 H s 139 1.995317 9 H s
10 1.912439 1 C s 82 -1.769908 3 C dxx
69 -1.506493 3 C px 109 -1.420280 6 H s
40 1.406043 2 C px 54 -1.316546 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.216274D+00
MO Center= -5.6D-01, 5.8D-02, -4.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.044420 3 C s 89 1.735911 4 H s
26 1.261207 1 C dxz 28 1.100662 1 C dyz
57 -0.944979 2 C dyz 20 -0.907911 1 C dxz
25 -0.874969 1 C dxy 83 -0.793906 3 C dxy
41 0.653358 2 C py 70 0.632319 3 C py
Vector 108 Occ=0.000000D+00 E= 3.314062D+00
MO Center= 2.1D-02, 1.5D-01, -2.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.885374 2 C px 43 -1.709437 2 C s
10 1.665118 1 C s 119 -1.484117 7 H s
69 -1.285516 3 C px 83 -1.117779 3 C dxy
68 1.090008 3 C s 72 0.946555 3 C s
11 0.904552 1 C px 27 -0.881999 1 C dyy
Vector 109 Occ=0.000000D+00 E= 3.376567D+00
MO Center= 4.4D-01, 1.9D-01, 2.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.960098 1 C s 39 -2.898989 2 C s
40 2.731852 2 C px 85 -2.005784 3 C dyy
129 1.748216 8 H s 53 1.615100 2 C dxx
120 -1.543916 7 H s 35 1.502949 2 C s
83 -1.494837 3 C dxy 64 -1.460762 3 C s
Vector 110 Occ=0.000000D+00 E= 3.407295D+00
MO Center= -8.8D-02, -8.9D-03, -2.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.964165 1 C s 72 2.513810 3 C s
40 2.442741 2 C px 43 -2.311238 2 C s
39 -1.471691 2 C s 14 1.344469 1 C s
11 1.268873 1 C px 45 1.107020 2 C py
73 -1.099904 3 C px 130 -1.096582 8 H s
Vector 111 Occ=0.000000D+00 E= 3.421906D+00
MO Center= 2.0D-01, -1.7D-01, 2.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.149733 1 C s 68 -5.181337 3 C s
72 5.155002 3 C s 43 -3.685275 2 C s
40 3.156966 2 C px 11 2.698340 1 C px
6 -2.093404 1 C s 44 -1.752949 2 C px
70 -1.677078 3 C py 29 -1.622003 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.514488D+00
MO Center= -5.5D-01, 1.9D-01, -4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.001532 3 C s 139 -2.783583 9 H s
39 -2.697244 2 C s 41 2.284739 2 C py
25 -1.854465 1 C dxy 89 1.790673 4 H s
64 1.714599 3 C s 82 1.547366 3 C dxx
129 -1.440183 8 H s 145 1.281078 9 H px
Vector 113 Occ=0.000000D+00 E= 3.535184D+00
MO Center= -2.8D-01, 8.9D-02, -2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.022913 4 H s 72 -1.931021 3 C s
13 -1.816735 1 C pz 109 1.793353 6 H s
43 1.594340 2 C s 9 -1.550461 1 C pz
129 -1.485945 8 H s 27 -1.449394 1 C dyy
6 -1.322694 1 C s 28 1.252648 1 C dyz
Vector 114 Occ=0.000000D+00 E= 3.569001D+00
MO Center= -5.5D-01, 2.2D-01, -9.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.497266 1 C pz 99 2.490842 5 H s
68 2.078067 3 C s 89 -2.079183 4 H s
39 -1.868301 2 C s 26 -1.717182 1 C dxz
13 1.282770 1 C pz 107 1.197505 5 H pz
41 1.189956 2 C py 28 -1.153469 1 C dyz
Vector 115 Occ=0.000000D+00 E= 3.595487D+00
MO Center= 2.2D-01, -1.8D-01, 1.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.778536 2 C s 99 2.213858 5 H s
43 -2.189780 2 C s 66 -2.106285 3 C py
129 -2.076368 8 H s 119 -2.032642 7 H s
35 1.674714 2 C s 83 1.561628 3 C dxy
53 1.489358 2 C dxx 8 1.459583 1 C py
Vector 116 Occ=0.000000D+00 E= 3.622224D+00
MO Center= -4.0D-01, 1.6D-01, -8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.663349 6 H s 8 -2.236138 1 C py
12 -2.243226 1 C py 28 -2.139791 1 C dyz
14 1.954123 1 C s 129 -1.820552 8 H s
89 -1.799237 4 H s 54 -1.726854 2 C dxy
44 1.526626 2 C px 82 1.504547 3 C dxx
Vector 117 Occ=0.000000D+00 E= 3.664976D+00
MO Center= -2.3D-01, 7.3D-02, -5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.397459 8 H s 64 -4.158028 3 C s
14 3.920160 1 C s 53 3.905079 2 C dxx
85 -3.734538 3 C dyy 43 -3.417465 2 C s
119 -3.392740 7 H s 39 2.987285 2 C s
83 -2.715581 3 C dxy 139 2.688661 9 H s
Vector 118 Occ=0.000000D+00 E= 3.669891D+00
MO Center= 2.5D-01, -6.0D-02, 3.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 1.991961 3 C s 139 -1.808012 9 H s
89 -1.740170 4 H s 82 1.716901 3 C dxx
129 -1.612971 8 H s 57 1.291253 2 C dyz
85 1.225945 3 C dyy 28 -1.151042 1 C dyz
9 1.090942 1 C pz 39 -1.028408 2 C s
Vector 119 Occ=0.000000D+00 E= 3.723309D+00
MO Center= -9.8D-02, 1.5D-01, -3.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.317383 7 H s 54 -2.943926 2 C dxy
37 -2.417587 2 C py 72 2.250076 3 C s
109 -2.226209 6 H s 25 -1.955176 1 C dxy
43 -1.951205 2 C s 139 1.629690 9 H s
64 -1.462793 3 C s 56 -1.293158 2 C dyy
Vector 120 Occ=0.000000D+00 E= 3.777255D+00
MO Center= 1.2D-01, -1.0D-01, -5.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.952448 2 C dxy 68 2.751040 3 C s
83 -2.653755 3 C dxy 139 2.552918 9 H s
39 -2.396356 2 C s 70 2.310782 3 C py
41 2.258469 2 C py 37 2.037258 2 C py
65 -1.895056 3 C px 119 -1.897015 7 H s
Vector 121 Occ=0.000000D+00 E= 3.808327D+00
MO Center= -9.7D-01, 2.4D-01, -4.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.479390 2 C s 56 2.091318 2 C dyy
14 -1.889508 1 C s 119 -1.768861 7 H s
129 -1.660033 8 H s 72 -1.436193 3 C s
83 1.385398 3 C dxy 35 1.228256 2 C s
6 1.077039 1 C s 29 1.020817 1 C dzz
Vector 122 Occ=0.000000D+00 E= 3.834800D+00
MO Center= 1.4D-01, -3.8D-02, 5.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.584427 9 H s 82 3.324313 3 C dxx
56 -2.825427 2 C dyy 119 2.695572 7 H s
6 -1.819667 1 C s 65 1.796758 3 C px
54 -1.459622 2 C dxy 64 1.462825 3 C s
29 -1.418613 1 C dzz 99 1.409686 5 H s
Vector 123 Occ=0.000000D+00 E= 3.937489D+00
MO Center= 9.7D-01, -2.9D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.713545 2 C dxz 134 0.675245 8 H pz
124 0.661317 7 H pz 43 0.655487 2 C s
144 0.613489 9 H pz 72 -0.585521 3 C s
127 -0.584918 7 H pz 137 -0.584943 8 H pz
86 -0.504032 3 C dyz 49 -0.496627 2 C dxz
Vector 124 Occ=0.000000D+00 E= 3.944088D+00
MO Center= 5.5D-01, -4.2D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.309192 1 C s 43 -1.171900 2 C s
10 1.093831 1 C s 68 -0.950401 3 C s
65 -0.858428 3 C px 139 0.805997 9 H s
53 0.771365 2 C dxx 143 0.710775 9 H py
6 -0.702152 1 C s 39 0.657365 2 C s
Vector 125 Occ=0.000000D+00 E= 3.954432D+00
MO Center= -1.1D+00, -2.6D-02, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.194608 3 C s 26 0.772531 1 C dxz
39 -0.736140 2 C s 102 -0.727021 5 H px
9 -0.713548 1 C pz 43 -0.671436 2 C s
92 0.659595 4 H px 72 0.620506 3 C s
89 0.618323 4 H s 105 0.574145 5 H px
Vector 126 Occ=0.000000D+00 E= 3.994054D+00
MO Center= 1.1D+00, -1.0D+00, 2.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.880290 3 C dxz 84 -0.881446 3 C dxz
134 0.756816 8 H pz 144 -0.735287 9 H pz
137 -0.670271 8 H pz 147 0.659799 9 H pz
86 -0.635288 3 C dyz 80 0.620446 3 C dyz
72 0.442890 3 C s 43 -0.336776 2 C s
Vector 127 Occ=0.000000D+00 E= 4.014131D+00
MO Center= 7.7D-01, 2.6D-01, 6.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.853321 7 H pz 72 -0.842425 3 C s
43 0.834321 2 C s 57 0.796834 2 C dyz
127 -0.789134 7 H pz 51 -0.715369 2 C dyz
144 -0.528218 9 H pz 147 0.496514 9 H pz
134 -0.475285 8 H pz 42 0.462767 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.045962D+00
MO Center= -6.3D-01, 2.6D-01, -6.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.892994 1 C s 39 -3.137630 2 C s
68 2.080679 3 C s 72 -1.618998 3 C s
119 1.416708 7 H s 36 -1.375559 2 C px
139 -1.373757 9 H s 7 -1.307268 1 C px
11 -1.301251 1 C px 43 -1.293595 2 C s
Vector 129 Occ=0.000000D+00 E= 4.079538D+00
MO Center= -8.7D-01, 3.5D-01, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.782185 3 C s 43 3.441342 2 C s
45 -1.709210 2 C py 39 -1.473076 2 C s
54 1.373070 2 C dxy 6 1.140609 1 C s
82 -1.073582 3 C dxx 139 0.980570 9 H s
83 0.953613 3 C dxy 53 -0.913740 2 C dxx
Vector 130 Occ=0.000000D+00 E= 4.112495D+00
MO Center= -1.2D+00, 6.8D-01, -3.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 -0.936231 1 C pz 10 0.886227 1 C s
28 -0.826981 1 C dyz 40 0.811875 2 C px
114 -0.781543 6 H pz 117 0.736404 6 H pz
119 -0.685060 7 H s 72 0.657616 3 C s
35 0.611116 2 C s 14 -0.591633 1 C s
Vector 131 Occ=0.000000D+00 E= 4.119866D+00
MO Center= -8.5D-02, 6.0D-02, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.998061 1 C s 40 1.976786 2 C px
39 -1.885854 2 C s 119 -1.419425 7 H s
27 -1.393468 1 C dyy 56 1.396187 2 C dyy
35 1.265852 2 C s 72 1.252897 3 C s
68 1.027485 3 C s 109 1.029157 6 H s
Vector 132 Occ=0.000000D+00 E= 4.161949D+00
MO Center= -5.5D-01, 1.6D-01, -2.7D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -1.658255 8 H s 85 1.634715 3 C dyy
53 -1.485501 2 C dxx 119 -1.365904 7 H s
54 1.332986 2 C dxy 56 1.336203 2 C dyy
12 -1.282885 1 C py 83 1.138713 3 C dxy
40 0.965405 2 C px 64 0.825098 3 C s
Vector 133 Occ=0.000000D+00 E= 4.218895D+00
MO Center= -2.7D-02, 5.2D-01, -3.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.576307 3 C s 10 -3.311935 1 C s
41 2.412298 2 C py 40 -2.231749 2 C px
72 -1.674127 3 C s 11 -1.552624 1 C px
70 1.535368 3 C py 39 -1.468274 2 C s
85 -1.078615 3 C dyy 43 0.982841 2 C s
Vector 134 Occ=0.000000D+00 E= 4.266561D+00
MO Center= -2.7D-01, -3.1D-01, -1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.687775 2 C s 68 -4.999476 3 C s
72 2.432925 3 C s 43 -2.319698 2 C s
35 -2.245139 2 C s 10 -2.205525 1 C s
119 2.145580 7 H s 64 2.004894 3 C s
41 -1.921093 2 C py 56 -1.834128 2 C dyy
Vector 135 Occ=0.000000D+00 E= 4.438136D+00
MO Center= -1.4D-02, -2.1D-02, -1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.097120 2 C s 139 2.953316 9 H s
68 -2.373839 3 C s 14 2.293017 1 C s
43 -2.293273 2 C s 82 -2.233066 3 C dxx
119 -2.001875 7 H s 129 1.695986 8 H s
54 1.552311 2 C dxy 145 -1.309158 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641673D+00
MO Center= 7.0D-01, -3.6D-01, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.365268 1 C s 43 -3.719454 2 C s
68 2.436174 3 C s 129 -2.380028 8 H s
44 1.909609 2 C px 85 1.878862 3 C dyy
53 -1.867153 2 C dxx 35 -1.707089 2 C s
139 -1.662183 9 H s 6 1.495636 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903402D+00
MO Center= 6.9D-02, 3.1D-01, -4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.025821 2 C dxx 6 -1.788968 1 C s
139 1.764354 9 H s 7 -1.651093 1 C px
10 1.510914 1 C s 24 -1.514238 1 C dxx
36 -1.422049 2 C px 14 -1.402261 1 C s
64 -1.320796 3 C s 82 -1.319585 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.053435D+00
MO Center= -1.2D+00, -2.1D-02, -1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.284719 1 C pz 22 -0.999770 1 C dyz
72 -1.004516 3 C s 44 0.943074 2 C px
20 -0.901278 1 C dxz 99 0.849952 5 H s
89 -0.836987 4 H s 104 0.739825 5 H pz
14 0.649079 1 C s 43 0.647988 2 C s
Vector 139 Occ=0.000000D+00 E= 5.082974D+00
MO Center= 5.5D-03, -3.9D-01, -7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.869695 2 C s 72 -2.049050 3 C s
73 1.674066 3 C px 119 1.630602 7 H s
14 -1.439564 1 C s 44 -1.390208 2 C px
45 -1.208873 2 C py 66 -1.178541 3 C py
130 1.097500 8 H s 37 -0.990844 2 C py
Vector 140 Occ=0.000000D+00 E= 5.140952D+00
MO Center= -7.5D-01, 3.2D-01, 5.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.288287 2 C dxy 8 1.453329 1 C py
44 1.164371 2 C px 66 1.112240 3 C py
72 -1.113404 3 C s 119 -1.013470 7 H s
109 -0.914319 6 H s 19 -0.865998 1 C dxy
74 -0.860938 3 C py 113 0.850754 6 H py
Vector 141 Occ=0.000000D+00 E= 5.191951D+00
MO Center= 8.9D-01, -8.4D-03, 9.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.400657 2 C py 66 2.135507 3 C py
43 -2.037134 2 C s 83 -1.951036 3 C dxy
65 -1.829309 3 C px 54 1.526680 2 C dxy
35 -1.475400 2 C s 39 1.370751 2 C s
72 1.274004 3 C s 48 1.250645 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651232D+00
MO Center= 6.9D-01, -2.0D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.332451 3 C s 39 4.627838 2 C s
35 4.477180 2 C s 43 -4.286332 2 C s
68 3.399575 3 C s 14 2.797408 1 C s
76 -2.279770 3 C dxx 79 -2.254752 3 C dyy
81 -2.259664 3 C dzz 47 -2.230978 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.813334D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.084302 1 C s 6 6.569837 1 C s
21 -3.151230 1 C dyy 23 -3.158969 1 C dzz
18 -3.119591 1 C dxx 27 -2.529733 1 C dyy
43 -2.514929 2 C s 29 -2.428540 1 C dzz
24 -2.408858 1 C dxx 2 -1.787689 1 C s
Vector 144 Occ=0.000000D+00 E= 8.953088D+00
MO Center= 6.1D-01, -1.5D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.848342 2 C s 68 -5.906150 3 C s
35 4.363436 2 C s 64 -4.278368 3 C s
72 3.291776 3 C s 43 -3.202809 2 C s
10 -2.599897 1 C s 50 -2.302746 2 C dyy
52 -2.291732 2 C dzz 47 -2.257830 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463450D+01
MO Center= 6.6D-01, -2.3D-01, 8.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.083052 2 C s 43 -5.106082 2 C s
64 4.928501 3 C s 68 4.528364 3 C s
35 3.557956 2 C s 14 3.345338 1 C s
60 -3.247706 3 C s 31 -2.919146 2 C s
53 -2.050263 2 C dxx 56 -2.025607 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531971D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.621473 1 C s 6 5.796752 1 C s
2 -4.457298 1 C s 27 -2.825107 1 C dyy
23 -2.736401 1 C dzz 21 -2.716034 1 C dyy
18 -2.683591 1 C dxx 24 -2.666791 1 C dxx
29 -2.611957 1 C dzz 1 2.503352 1 C s
Vector 147 Occ=0.000000D+00 E= 3.563159D+01
MO Center= 6.5D-01, -1.4D-01, 7.5D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.291449 2 C s 68 -6.972564 3 C s
43 -4.756472 2 C s 72 4.427880 3 C s
35 4.167403 2 C s 64 -3.797244 3 C s
31 -3.397210 2 C s 60 3.073232 3 C s
53 -2.422217 2 C dxx 58 -2.329549 2 C dzz
center of mass
--------------
x = 0.05162341 y = -0.00178378 z = 0.00532012
moments of inertia (a.u.)
------------------
69.413008761437 59.458258694629 -19.397431601562
59.458258694629 165.165746547178 9.819310533425
-19.397431601562 9.819310533425 218.243317436051
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.144777 -0.072389 -0.072389 -0.000000
1 0 1 0 0.067481 0.033740 0.033740 -0.000000
1 0 0 1 -0.025478 -0.012739 -0.012739 0.000000
2 2 0 0 -14.632571 -58.035252 -58.035252 101.437933
2 1 1 0 0.055944 17.733047 17.733047 -35.410149
2 1 0 1 0.194383 -5.993413 -5.993413 12.181209
2 0 2 0 -14.230857 -28.814773 -28.814773 43.398690
2 0 1 1 -0.122643 3.019157 3.019157 -6.160956
2 0 0 2 -16.371879 -11.760129 -11.760129 7.148380
Task times cpu: 17.4s wall: 17.5s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17391346 0.38307754 -0.14327304
2 C 6.0000 0.31649154 0.35311654 0.00592896
3 C 6.0000 1.05033754 -0.74302646 0.15752996
4 H 1.0000 -1.65089546 -0.35921446 0.50074796
5 H 1.0000 -1.46654546 0.14177754 -1.16845204
6 H 1.0000 -1.58109546 1.36324354 0.10363296
7 H 1.0000 0.81596854 1.31729454 -0.00488804
8 H 1.0000 0.60055454 -1.72841046 0.17683096
9 H 1.0000 2.12451954 -0.69369646 0.27101296
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8645247522
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22834
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62063
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12107
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 38.41780
24 Torsion 3 2 1 5 -80.00215
25 Torsion 3 2 1 6 159.48322
26 Torsion 4 1 2 7 -141.02417
27 Torsion 5 1 2 7 100.55588
28 Torsion 6 1 2 7 -19.95875
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17391346 0.38307754 -0.14327304
C 0.31649154 0.35311654 0.00592896
C 1.05033754 -0.74302646 0.15752996
H -1.65089546 -0.35921446 0.50074796
H -1.46654546 0.14177754 -1.16845204
H -1.58109546 1.36324354 0.10363296
H 0.81596854 1.31729454 -0.00488804
H 0.60055454 -1.72841046 0.17683096
H 2.12451954 -0.69369646 0.27101296
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 709.2
Time prior to 1st pass: 709.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9490883715 -1.89D+02 4.04D-04 8.11D-03 713.6
d= 0,ls=0.0,diis 2 -117.9506204019 -1.53D-03 5.83D-05 5.51D-05 717.8
d= 0,ls=0.0,diis 3 -117.9506365080 -1.61D-05 1.17D-05 1.73D-06 722.0
d= 0,ls=0.0,diis 4 -117.9506363602 1.48D-07 5.84D-06 3.18D-06 726.2
Total DFT energy = -117.950636360175
One electron energy = -297.150142158513
Coulomb energy = 126.844759666099
Exchange-Corr. energy = -18.509778619925
Nuclear repulsion energy = 70.864524752164
Numeric. integr. density = 23.999997386938
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017852D+01
MO Center= 3.2D-01, 3.5D-01, 6.0D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564829 2 C s 31 0.452882 2 C s
39 0.068935 2 C s 43 -0.048562 2 C s
35 0.030000 2 C s 72 0.025699 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016884D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452972 1 C s
10 0.058581 1 C s 6 0.035208 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016255D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452947 3 C s
68 0.058418 3 C s 64 0.036654 3 C s
Vector 4 Occ=2.000000D+00 E=-7.908550D-01
MO Center= 7.9D-02, 6.1D-02, 3.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343675 2 C s 64 0.256529 3 C s
6 0.254099 1 C s 39 0.137508 2 C s
31 -0.128610 2 C s 68 0.097481 3 C s
60 -0.096645 3 C s 2 -0.093526 1 C s
30 -0.086610 2 C s 10 0.082321 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894781D-01
MO Center= -2.6D-01, 5.0D-03, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341096 1 C s 64 -0.307765 3 C s
10 0.150072 1 C s 2 -0.126088 1 C s
68 -0.115971 3 C s 36 -0.111824 2 C px
60 0.110578 3 C s 109 0.087071 6 H s
1 -0.084126 1 C s 32 -0.080114 2 C px
Vector 6 Occ=2.000000D+00 E=-5.574193D-01
MO Center= 3.8D-01, -7.4D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301427 2 C s 64 -0.233219 3 C s
119 0.138723 7 H s 39 0.133870 2 C s
6 -0.129235 1 C s 129 -0.116282 8 H s
66 0.115083 3 C py 118 0.114439 7 H s
68 -0.109388 3 C s 31 -0.101787 2 C s
Vector 7 Occ=2.000000D+00 E=-4.709125D-01
MO Center= 4.5D-01, -3.0D-03, 8.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204491 3 C px 139 0.172897 9 H s
37 0.161286 2 C py 61 0.150873 3 C px
8 0.125137 1 C py 138 0.124803 9 H s
119 0.121064 7 H s 109 0.119737 6 H s
33 0.119016 2 C py 69 0.096580 3 C px
Vector 8 Occ=2.000000D+00 E=-4.279981D-01
MO Center= 1.3D-03, -3.3D-01, 2.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222295 3 C py 129 -0.182613 8 H s
36 0.172484 2 C px 62 0.163347 3 C py
7 -0.152935 1 C px 128 -0.125367 8 H s
32 0.121106 2 C px 8 -0.118855 1 C py
37 -0.117679 2 C py 70 0.113117 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170694D-01
MO Center= -1.1D+00, 2.4D-01, -2.8D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.272635 1 C pz 99 -0.214268 5 H s
5 0.194526 1 C pz 13 0.166687 1 C pz
89 0.153921 4 H s 98 -0.150998 5 H s
38 0.110137 2 C pz 88 0.107197 4 H s
100 -0.091503 5 H s 109 0.079776 6 H s
Vector 10 Occ=2.000000D+00 E=-3.771405D-01
MO Center= -5.2D-01, 3.1D-01, 5.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.220157 1 C py 109 0.203432 6 H s
4 0.157677 1 C py 65 -0.156582 3 C px
12 0.147672 1 C py 108 0.147019 6 H s
89 -0.129626 4 H s 37 -0.127158 2 C py
139 -0.121042 9 H s 61 -0.114670 3 C px
Vector 11 Occ=2.000000D+00 E=-3.484158D-01
MO Center= 3.1D-01, -1.2D-02, 4.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.183080 7 H s 7 0.172823 1 C px
36 -0.165823 2 C px 129 -0.143865 8 H s
139 0.134496 9 H s 37 -0.132374 2 C py
118 -0.132928 7 H s 3 0.119230 1 C px
65 0.115344 3 C px 32 -0.114108 2 C px
Vector 12 Occ=2.000000D+00 E=-2.615440D-01
MO Center= 5.3D-01, -2.1D-01, 3.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274669 3 C pz 38 0.252783 2 C pz
71 0.235041 3 C pz 42 0.213460 2 C pz
63 0.182943 3 C pz 34 0.167453 2 C pz
99 0.104445 5 H s 100 0.092450 5 H s
9 -0.085044 1 C pz 98 0.068991 5 H s
Vector 13 Occ=0.000000D+00 E=-5.356742D-03
MO Center= 4.4D-01, -3.6D-01, -1.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 0.779518 5 H s 75 -0.699351 3 C pz
91 -0.660333 4 H s 46 0.642726 2 C pz
72 0.513161 3 C s 42 0.390797 2 C pz
14 -0.366510 1 C s 71 -0.348045 3 C pz
45 0.296211 2 C py 100 0.275881 5 H s
Vector 14 Occ=0.000000D+00 E=-4.486192D-03
MO Center= -6.2D-01, 4.4D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.822799 1 C s 43 -3.773376 2 C s
72 2.667033 3 C s 44 1.686213 2 C px
121 -1.479327 7 H s 45 1.172416 2 C py
131 -1.104222 8 H s 111 -1.043409 6 H s
91 -0.994259 4 H s 101 -0.954795 5 H s
Vector 15 Occ=0.000000D+00 E= 1.518244D-02
MO Center= 4.8D-01, 4.6D-01, 5.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.240645 1 C s 121 2.596734 7 H s
72 -2.281761 3 C s 141 1.596893 9 H s
43 -1.416911 2 C s 45 -1.347151 2 C py
91 -1.345595 4 H s 101 -1.045766 5 H s
131 -0.647401 8 H s 111 -0.526312 6 H s
Vector 16 Occ=0.000000D+00 E= 1.727779D-02
MO Center= 4.6D-01, -6.7D-01, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.577189 3 C s 131 -2.291602 8 H s
43 -1.862589 2 C s 111 1.744248 6 H s
141 -1.529798 9 H s 121 1.125820 7 H s
15 0.530030 1 C px 74 -0.523860 3 C py
16 -0.452136 1 C py 44 0.342222 2 C px
Vector 17 Occ=0.000000D+00 E= 3.766830D-02
MO Center= -1.3D+00, 2.9D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.084849 2 C s 72 -5.277880 3 C s
101 -4.052026 5 H s 111 2.436877 6 H s
91 1.838954 4 H s 73 1.659180 3 C px
17 -1.570854 1 C pz 45 -1.511744 2 C py
14 -1.457073 1 C s 131 0.909082 8 H s
Vector 18 Occ=0.000000D+00 E= 4.558101D-02
MO Center= 8.6D-01, -3.1D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.997202 9 H s 43 5.418471 2 C s
131 -4.993058 8 H s 121 -4.872699 7 H s
73 -3.565698 3 C px 44 3.396058 2 C px
74 -3.058058 3 C py 72 -2.835890 3 C s
45 1.840013 2 C py 111 1.323286 6 H s
Vector 19 Occ=0.000000D+00 E= 5.317762D-02
MO Center= -9.8D-01, -2.6D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.699683 2 C s 91 -4.098862 4 H s
111 3.879006 6 H s 131 3.355973 8 H s
72 -3.236601 3 C s 73 1.886360 3 C px
14 -1.838184 1 C s 16 -1.691306 1 C py
141 -1.571481 9 H s 44 -1.191870 2 C px
Vector 20 Occ=0.000000D+00 E= 7.986719D-02
MO Center= -8.4D-01, -4.8D-02, 5.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.532252 3 C s 14 -3.573056 1 C s
43 -2.761976 2 C s 44 -2.663261 2 C px
15 -2.432760 1 C px 45 2.289294 2 C py
101 -2.261516 5 H s 74 1.917684 3 C py
131 1.738335 8 H s 16 -1.691200 1 C py
Vector 21 Occ=0.000000D+00 E= 8.782254D-02
MO Center= 3.6D-01, -2.5D-01, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.447398 2 C s 72 -7.454617 3 C s
14 -3.608094 1 C s 45 -3.619228 2 C py
91 2.659230 4 H s 16 2.221768 1 C py
121 1.930752 7 H s 73 1.780428 3 C px
74 -1.618795 3 C py 111 -1.277652 6 H s
Vector 22 Occ=0.000000D+00 E= 9.027561D-02
MO Center= 1.3D-01, -1.4D-01, -2.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.369886 2 C s 72 -16.849123 3 C s
14 -15.273736 1 C s 45 -7.865920 2 C py
121 6.683806 7 H s 73 5.659976 3 C px
44 -4.816679 2 C px 15 -4.737659 1 C px
141 -3.460249 9 H s 111 -2.749065 6 H s
Vector 23 Occ=0.000000D+00 E= 1.060791D-01
MO Center= -4.2D-01, 9.1D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.871983 2 C s 14 -9.495481 1 C s
72 -6.216052 3 C s 91 -3.554879 4 H s
45 -3.206439 2 C py 15 -3.020061 1 C px
73 2.848140 3 C px 131 2.685591 8 H s
141 -2.694216 9 H s 101 2.522525 5 H s
Vector 24 Occ=0.000000D+00 E= 1.149339D-01
MO Center= 1.5D-01, 2.5D-01, 3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.836442 1 C s 44 5.792798 2 C px
43 -5.665814 2 C s 72 -5.530406 3 C s
45 -3.236081 2 C py 16 3.009416 1 C py
73 -2.313194 3 C px 15 1.763176 1 C px
91 1.541980 4 H s 68 -1.388144 3 C s
Vector 25 Occ=0.000000D+00 E= 1.233286D-01
MO Center= -8.8D-01, 4.3D-01, -8.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.973696 1 C s 111 -3.383349 6 H s
91 -2.948426 4 H s 44 2.829305 2 C px
72 2.612248 3 C s 141 -2.580956 9 H s
101 -2.390783 5 H s 39 -1.328879 2 C s
68 -1.229297 3 C s 74 -1.214357 3 C py
Vector 26 Occ=0.000000D+00 E= 1.369607D-01
MO Center= 3.8D-01, 6.0D-01, 6.9D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.528690 1 C s 72 -6.985625 3 C s
121 6.119626 7 H s 45 -4.712922 2 C py
43 -2.981491 2 C s 91 -2.878310 4 H s
74 -2.088724 3 C py 131 -2.089039 8 H s
141 1.848973 9 H s 39 1.557050 2 C s
Vector 27 Occ=0.000000D+00 E= 1.387078D-01
MO Center= 3.6D-01, -1.3D-01, -5.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.795689 1 C s 72 -11.093103 3 C s
44 10.616748 2 C px 74 -5.740995 3 C py
15 5.520142 1 C px 17 3.843070 1 C pz
131 -3.590823 8 H s 43 -3.401937 2 C s
101 3.305319 5 H s 121 -2.515380 7 H s
Vector 28 Occ=0.000000D+00 E= 1.410176D-01
MO Center= 3.1D-01, -3.8D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.901156 1 C s 72 -12.338257 3 C s
44 5.519284 2 C px 111 -4.286209 6 H s
141 4.234160 9 H s 43 -3.073684 2 C s
16 2.601449 1 C py 131 2.613417 8 H s
101 2.547937 5 H s 17 2.422075 1 C pz
Vector 29 Occ=0.000000D+00 E= 1.454820D-01
MO Center= 5.0D-01, -7.2D-01, -2.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.433026 1 C s 72 -19.238352 3 C s
44 15.247039 2 C px 74 -9.635988 3 C py
15 7.348544 1 C px 131 -7.249060 8 H s
45 -5.633125 2 C py 91 4.916486 4 H s
46 4.617192 2 C pz 16 3.242577 1 C py
Vector 30 Occ=0.000000D+00 E= 1.591783D-01
MO Center= 8.4D-01, -4.6D-01, 5.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.954556 3 C s 73 -11.157125 3 C px
141 9.867178 9 H s 14 -9.669388 1 C s
45 9.029240 2 C py 131 -8.444595 8 H s
121 -7.237744 7 H s 15 -3.349422 1 C px
74 -3.299960 3 C py 101 2.834018 5 H s
Vector 31 Occ=0.000000D+00 E= 1.677152D-01
MO Center= 2.6D-02, 5.5D-02, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -38.468701 3 C s 43 36.934339 2 C s
44 8.993248 2 C px 74 -8.785479 3 C py
45 -6.667347 2 C py 101 -5.124753 5 H s
111 5.015335 6 H s 73 3.899101 3 C px
121 -3.630880 7 H s 14 3.529521 1 C s
Vector 32 Occ=0.000000D+00 E= 1.826021D-01
MO Center= -1.1D+00, 2.5D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.971962 3 C s 43 -10.040686 2 C s
45 7.212781 2 C py 91 -5.045967 4 H s
121 -4.495055 7 H s 74 4.235060 3 C py
131 3.039346 8 H s 16 -2.437117 1 C py
111 2.372843 6 H s 110 -2.142105 6 H s
Vector 33 Occ=0.000000D+00 E= 2.048090D-01
MO Center= -2.3D-01, -2.4D-01, 6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.273962 3 C s 43 -15.768828 2 C s
14 -11.142913 1 C s 44 -9.901220 2 C px
45 9.653109 2 C py 74 7.724283 3 C py
15 -3.959073 1 C px 73 -3.187364 3 C px
68 -3.037059 3 C s 130 2.448372 8 H s
Vector 34 Occ=0.000000D+00 E= 2.151101D-01
MO Center= 7.0D-01, -1.3D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 52.946347 2 C s 14 -32.585119 1 C s
72 -31.462329 3 C s 45 -10.801197 2 C py
44 -9.360318 2 C px 15 -8.923783 1 C px
121 5.230054 7 H s 39 -3.752072 2 C s
140 3.740416 9 H s 73 3.677328 3 C px
Vector 35 Occ=0.000000D+00 E= 2.192514D-01
MO Center= -3.1D-01, 4.2D-01, -2.8D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 33.824860 2 C s 72 -27.054392 3 C s
73 8.169798 3 C px 14 -7.232183 1 C s
45 -6.773667 2 C py 141 -3.438049 9 H s
74 -3.179737 3 C py 100 -2.546449 5 H s
110 2.551071 6 H s 131 2.488030 8 H s
Vector 36 Occ=0.000000D+00 E= 2.570368D-01
MO Center= -4.8D-01, 1.7D-01, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.469399 1 C s 44 15.822873 2 C px
43 -14.017950 2 C s 15 7.970258 1 C px
72 -7.660013 3 C s 74 -6.340220 3 C py
121 -6.099788 7 H s 73 -5.684567 3 C px
131 -5.660704 8 H s 141 4.837856 9 H s
Vector 37 Occ=0.000000D+00 E= 2.921215D-01
MO Center= -9.9D-01, 3.0D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.165174 1 C s 43 -12.945005 2 C s
10 8.053031 1 C s 73 6.781357 3 C px
45 -6.213858 2 C py 39 -5.902734 2 C s
121 5.793354 7 H s 100 -5.220397 5 H s
141 -5.188589 9 H s 90 -4.884131 4 H s
Vector 38 Occ=0.000000D+00 E= 3.460855D-01
MO Center= 2.8D-01, -1.4D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.082537 1 C s 44 14.352604 2 C px
43 -13.290951 2 C s 73 -11.678863 3 C px
45 8.299823 2 C py 131 -7.710855 8 H s
74 -7.217303 3 C py 141 6.844555 9 H s
121 -6.722769 7 H s 10 6.005682 1 C s
Vector 39 Occ=0.000000D+00 E= 3.609451D-01
MO Center= 4.1D-01, -5.3D-01, 1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.535862 3 C s 68 -9.205356 3 C s
39 8.014551 2 C s 43 -7.760531 2 C s
14 -6.154064 1 C s 44 -6.161052 2 C px
74 4.961202 3 C py 41 -4.388413 2 C py
45 3.976604 2 C py 70 -3.992794 3 C py
Vector 40 Occ=0.000000D+00 E= 4.106005D-01
MO Center= 7.0D-02, 2.1D-01, -1.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.130878 2 C s 72 -9.900727 3 C s
45 -6.185750 2 C py 68 -6.042157 3 C s
14 -3.219548 1 C s 121 3.192250 7 H s
73 3.072942 3 C px 64 2.452793 3 C s
90 -2.026382 4 H s 141 -1.958200 9 H s
Vector 41 Occ=0.000000D+00 E= 4.295638D-01
MO Center= -2.2D-01, 5.5D-02, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.316286 2 C s 14 -8.955186 1 C s
39 -5.336932 2 C s 73 -4.286709 3 C px
10 -4.094701 1 C s 141 3.841746 9 H s
130 -2.563960 8 H s 35 2.519204 2 C s
74 -2.379839 3 C py 121 -2.351641 7 H s
Vector 42 Occ=0.000000D+00 E= 4.375337D-01
MO Center= 7.5D-02, 2.1D-01, -1.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.740899 3 C s 43 -8.149817 2 C s
10 5.522064 1 C s 45 4.668917 2 C py
39 -3.677217 2 C s 14 3.399583 1 C s
74 3.328388 3 C py 121 -3.125640 7 H s
120 -2.734483 7 H s 110 -2.535696 6 H s
Vector 43 Occ=0.000000D+00 E= 4.554586D-01
MO Center= -9.9D-01, 4.1D-01, -1.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.750996 2 C s 72 -10.976856 3 C s
45 -5.125087 2 C py 68 -3.914375 3 C s
17 -3.585245 1 C pz 74 -3.101554 3 C py
91 2.786819 4 H s 101 -2.249897 5 H s
100 -2.233377 5 H s 44 2.025495 2 C px
Vector 44 Occ=0.000000D+00 E= 4.799199D-01
MO Center= -3.6D-01, 5.8D-03, -2.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.594029 2 C s 72 -6.600821 3 C s
73 3.068078 3 C px 16 -2.757394 1 C py
14 -2.383862 1 C s 111 2.368554 6 H s
39 -2.341528 2 C s 141 -1.844373 9 H s
74 -1.768408 3 C py 45 -1.631148 2 C py
Vector 45 Occ=0.000000D+00 E= 4.999986D-01
MO Center= 4.2D-01, -4.9D-01, 1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.184320 3 C s 43 -18.600779 2 C s
45 7.277995 2 C py 10 5.960691 1 C s
14 5.508089 1 C s 121 -2.786795 7 H s
140 -2.729666 9 H s 131 -2.155202 8 H s
16 -2.088666 1 C py 73 -2.034124 3 C px
Vector 46 Occ=0.000000D+00 E= 5.266233D-01
MO Center= 5.3D-02, -6.3D-02, -9.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.522292 1 C s 43 -10.802562 2 C s
14 7.956677 1 C s 39 -3.775586 2 C s
6 -3.516606 1 C s 72 3.495230 3 C s
120 3.338570 7 H s 130 -2.791009 8 H s
45 -2.308639 2 C py 100 -2.279340 5 H s
Vector 47 Occ=0.000000D+00 E= 5.321143D-01
MO Center= 6.1D-01, 9.3D-02, 7.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.495373 2 C s 72 -3.729163 3 C s
14 -2.193757 1 C s 10 -1.887509 1 C s
39 1.774750 2 C s 13 -1.609886 1 C pz
110 1.332043 6 H s 120 -1.241464 7 H s
73 1.040540 3 C px 42 0.996772 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.421685D-01
MO Center= 4.7D-01, -7.7D-01, 9.1D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.239943 3 C s 68 11.672832 3 C s
39 -6.980406 2 C s 43 6.910598 2 C s
10 6.426524 1 C s 64 -4.177343 3 C s
14 4.104135 1 C s 44 2.986671 2 C px
35 2.757454 2 C s 85 -2.323981 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.506546D-01
MO Center= -6.4D-01, 2.2D-01, -2.9D-01, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.633440 1 C s 68 -4.340768 3 C s
6 -3.744161 1 C s 43 2.908499 2 C s
140 2.597476 9 H s 100 -2.520056 5 H s
39 -2.459596 2 C s 24 -2.335943 1 C dxx
110 -2.263316 6 H s 27 -1.887091 1 C dyy
Vector 50 Occ=0.000000D+00 E= 5.592686D-01
MO Center= 5.1D-01, 4.1D-01, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.704420 2 C s 39 -8.869368 2 C s
72 -6.822554 3 C s 14 -6.188471 1 C s
10 -3.815751 1 C s 120 2.803829 7 H s
73 2.609736 3 C px 131 2.607190 8 H s
35 2.114966 2 C s 45 -2.121360 2 C py
Vector 51 Occ=0.000000D+00 E= 5.694301D-01
MO Center= -6.8D-01, 4.6D-01, 1.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.154939 1 C s 68 7.860048 3 C s
72 -5.495312 3 C s 44 5.340148 2 C px
39 -3.503198 2 C s 110 -3.377791 6 H s
12 3.306111 1 C py 111 3.189857 6 H s
121 -2.312954 7 H s 74 -2.195205 3 C py
Vector 52 Occ=0.000000D+00 E= 5.764273D-01
MO Center= -1.1D+00, -1.9D-01, 2.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.134666 2 C s 72 -6.640078 3 C s
10 -6.342152 1 C s 90 3.564205 4 H s
14 -3.432928 1 C s 13 -3.175306 1 C pz
91 -2.963136 4 H s 101 2.322242 5 H s
45 -2.096035 2 C py 68 2.036941 3 C s
Vector 53 Occ=0.000000D+00 E= 5.996276D-01
MO Center= -4.9D-03, -5.7D-02, -4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.108035 2 C s 39 -12.055524 2 C s
72 -9.718091 3 C s 14 -8.258850 1 C s
10 6.964955 1 C s 44 -4.892864 2 C px
15 -3.722907 1 C px 45 -3.416911 2 C py
11 3.123213 1 C px 40 2.954574 2 C px
Vector 54 Occ=0.000000D+00 E= 6.028487D-01
MO Center= 3.2D-01, 4.7D-02, 3.5D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.161258 2 C s 39 8.841834 2 C s
10 -6.444045 1 C s 72 6.029471 3 C s
44 3.332874 2 C px 45 2.919730 2 C py
40 -2.330924 2 C px 14 2.269090 1 C s
121 -2.178195 7 H s 35 -2.159337 2 C s
Vector 55 Occ=0.000000D+00 E= 6.419460D-01
MO Center= 4.2D-01, -3.0D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.258653 1 C s 39 -5.441435 2 C s
43 3.896044 2 C s 72 -3.436062 3 C s
100 -2.448703 5 H s 6 -2.030567 1 C s
35 1.623132 2 C s 14 1.497165 1 C s
13 -1.458015 1 C pz 40 1.302334 2 C px
Vector 56 Occ=0.000000D+00 E= 6.791888D-01
MO Center= -1.3D-02, 1.7D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.206514 1 C s 43 -10.808340 2 C s
39 6.252686 2 C s 10 -5.906452 1 C s
44 2.694865 2 C px 15 2.340816 1 C px
72 2.334905 3 C s 40 -1.993315 2 C px
11 -1.825983 1 C px 6 1.595197 1 C s
Vector 57 Occ=0.000000D+00 E= 6.869760D-01
MO Center= 9.7D-01, -2.6D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.925925 1 C s 44 10.212598 2 C px
43 -9.837371 2 C s 73 -9.551010 3 C px
45 7.643470 2 C py 120 -6.217889 7 H s
72 6.119717 3 C s 130 -5.966442 8 H s
121 -5.568936 7 H s 141 5.078760 9 H s
Vector 58 Occ=0.000000D+00 E= 7.003845D-01
MO Center= -5.3D-01, 8.2D-02, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.754492 1 C s 43 -13.283481 2 C s
44 6.189443 2 C px 10 -5.585498 1 C s
15 4.494643 1 C px 39 4.444862 2 C s
11 -3.111917 1 C px 40 -2.960936 2 C px
90 -2.930343 4 H s 100 -2.782644 5 H s
Vector 59 Occ=0.000000D+00 E= 7.209106D-01
MO Center= 7.7D-01, -2.1D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.128826 3 C s 43 -18.571682 2 C s
68 -15.073587 3 C s 39 13.827496 2 C s
74 6.287951 3 C py 44 -6.187091 2 C px
70 -6.202845 3 C py 41 -6.146705 2 C py
45 5.612660 2 C py 40 5.229049 2 C px
Vector 60 Occ=0.000000D+00 E= 7.778763D-01
MO Center= 1.9D-01, -1.5D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.426374 2 C px 69 -3.289016 3 C px
73 2.255508 3 C px 44 -2.202012 2 C px
141 -2.111708 9 H s 131 2.009988 8 H s
70 -1.981709 3 C py 139 1.990932 9 H s
121 1.745987 7 H s 39 -1.625196 2 C s
Vector 61 Occ=0.000000D+00 E= 8.258951D-01
MO Center= -5.7D-01, 5.1D-01, -8.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.786515 1 C s 68 4.461913 3 C s
41 3.688609 2 C py 43 -3.001666 2 C s
72 -2.674238 3 C s 10 -2.569848 1 C s
45 -2.151202 2 C py 119 -1.674703 7 H s
121 1.614268 7 H s 12 -1.594189 1 C py
Vector 62 Occ=0.000000D+00 E= 8.789985D-01
MO Center= -7.5D-01, 1.6D-01, -2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.535909 2 C s 14 2.314443 1 C s
72 -2.261801 3 C s 10 -2.085147 1 C s
41 1.619135 2 C py 69 -1.593305 3 C px
40 1.190949 2 C px 68 1.172540 3 C s
6 1.092371 1 C s 73 0.987693 3 C px
Vector 63 Occ=0.000000D+00 E= 9.151983D-01
MO Center= 1.1D+00, -1.1D+00, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.264447 3 C px 39 2.057260 2 C s
70 1.947624 3 C py 73 -1.848960 3 C px
40 -1.835501 2 C px 139 -1.731817 9 H s
44 1.674291 2 C px 14 1.652562 1 C s
141 1.641766 9 H s 129 1.519029 8 H s
Vector 64 Occ=0.000000D+00 E= 9.347030D-01
MO Center= -1.7D-01, 1.8D-02, -5.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.422193 2 C s 10 -8.068992 1 C s
14 4.414759 1 C s 41 -4.363097 2 C py
40 -4.231191 2 C px 68 -3.602330 3 C s
11 -3.289699 1 C px 72 -3.072605 3 C s
69 3.006452 3 C px 35 -2.648255 2 C s
Vector 65 Occ=0.000000D+00 E= 9.426110D-01
MO Center= -3.0D-01, 3.1D-01, -9.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.386848 1 C s 68 -1.937999 3 C s
41 -1.826058 2 C py 72 1.553282 3 C s
6 -1.181259 1 C s 42 -1.143475 2 C pz
27 -0.903615 1 C dyy 40 0.817904 2 C px
86 0.751053 3 C dyz 45 0.688387 2 C py
Vector 66 Occ=0.000000D+00 E= 9.842744D-01
MO Center= 4.0D-01, -4.3D-03, 1.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.946430 1 C s 43 -2.892909 2 C s
40 -2.449579 2 C px 10 -2.176316 1 C s
39 2.048816 2 C s 68 1.550549 3 C s
44 1.496567 2 C px 11 -1.285451 1 C px
109 1.126826 6 H s 28 -1.028874 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.012491D+00
MO Center= 6.5D-01, -5.9D-01, 1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.058577 2 C s 41 -2.005126 2 C py
68 -1.734390 3 C s 71 -1.262606 3 C pz
12 1.244034 1 C py 42 1.190564 2 C pz
137 1.178951 8 H pz 10 -1.132919 1 C s
35 -0.926845 2 C s 109 -0.829184 6 H s
Vector 68 Occ=0.000000D+00 E= 1.030146D+00
MO Center= 7.4D-02, 2.3D-02, -3.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.273956 3 C s 43 -4.759437 2 C s
40 3.887581 2 C px 10 3.606808 1 C s
41 -2.791121 2 C py 68 -2.690893 3 C s
45 2.308656 2 C py 12 1.785123 1 C py
39 1.737042 2 C s 109 -1.598457 6 H s
Vector 69 Occ=0.000000D+00 E= 1.086185D+00
MO Center= -4.5D-01, 6.4D-02, 8.3D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.464904 2 C s 68 -6.471472 3 C s
14 -5.503756 1 C s 72 -5.020238 3 C s
45 -2.648252 2 C py 70 -2.358446 3 C py
35 2.221387 2 C s 40 1.867182 2 C px
53 1.582215 2 C dxx 69 1.506107 3 C px
Vector 70 Occ=0.000000D+00 E= 1.116669D+00
MO Center= -6.8D-02, -9.8D-03, 4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.036462 2 C s 10 -3.179829 1 C s
86 -1.721442 3 C dyz 41 -1.599976 2 C py
35 -1.583828 2 C s 13 -1.542774 1 C pz
42 1.347982 2 C pz 64 -1.275105 3 C s
25 1.177360 1 C dxy 84 1.177194 3 C dxz
Vector 71 Occ=0.000000D+00 E= 1.142925D+00
MO Center= -3.1D-01, 7.9D-02, 1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.167844 3 C s 13 2.957747 1 C pz
43 -2.654629 2 C s 45 2.657594 2 C py
40 2.386360 2 C px 10 2.302451 1 C s
41 -2.222389 2 C py 64 -1.964516 3 C s
82 -1.602533 3 C dxx 70 -1.481667 3 C py
Vector 72 Occ=0.000000D+00 E= 1.169713D+00
MO Center= -3.8D-01, 5.5D-02, -9.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.196083 1 C s 43 -3.710663 2 C s
41 2.760908 2 C py 13 2.534606 1 C pz
12 -2.519637 1 C py 44 2.364812 2 C px
64 2.001709 3 C s 89 -1.976200 4 H s
70 1.690322 3 C py 40 -1.642320 2 C px
Vector 73 Occ=0.000000D+00 E= 1.174283D+00
MO Center= -4.6D-01, 7.4D-02, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.195882 3 C s 10 4.833839 1 C s
43 -4.798805 2 C s 39 -3.246168 2 C s
14 3.045326 1 C s 12 -2.861267 1 C py
72 2.852287 3 C s 40 2.601530 2 C px
64 -2.148610 3 C s 41 1.939571 2 C py
Vector 74 Occ=0.000000D+00 E= 1.209211D+00
MO Center= -8.7D-01, 1.6D-01, -1.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.423339 1 C s 68 -6.145206 3 C s
72 4.554343 3 C s 11 4.460673 1 C px
43 -4.235958 2 C s 64 3.463785 3 C s
35 -3.163158 2 C s 56 -2.749825 2 C dyy
82 2.440545 3 C dxx 85 2.313433 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.230785D+00
MO Center= 1.2D-01, 4.9D-02, -9.2D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.251986 3 C s 10 -4.768194 1 C s
43 -3.713868 2 C s 69 -2.160612 3 C px
6 2.066391 1 C s 14 1.993191 1 C s
70 2.002906 3 C py 41 1.931543 2 C py
29 1.895778 1 C dzz 35 -1.733843 2 C s
Vector 76 Occ=0.000000D+00 E= 1.290347D+00
MO Center= 4.3D-01, 2.9D-03, 6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.799753 3 C s 53 -1.564306 2 C dxx
83 -1.551367 3 C dxy 10 1.488076 1 C s
130 -1.446543 8 H s 11 1.373597 1 C px
35 -1.379718 2 C s 129 1.242378 8 H s
85 -1.124914 3 C dyy 26 -1.055756 1 C dxz
Vector 77 Occ=0.000000D+00 E= 1.308024D+00
MO Center= -1.4D-01, -7.5D-02, -6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.008497 3 C s 10 -10.810627 1 C s
72 -9.721904 3 C s 43 7.572894 2 C s
40 -6.400670 2 C px 70 4.896753 3 C py
39 -4.504816 2 C s 41 3.836345 2 C py
11 -3.149071 1 C px 29 2.477741 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.328578D+00
MO Center= -2.9D-01, 3.0D-01, 5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.794267 1 C s 40 3.777915 2 C px
39 -3.052750 2 C s 14 -2.103070 1 C s
27 -2.022063 1 C dyy 6 -1.480994 1 C s
70 -1.352958 3 C py 86 -1.284532 3 C dyz
55 1.263313 2 C dxz 57 -1.248671 2 C dyz
Vector 79 Occ=0.000000D+00 E= 1.359146D+00
MO Center= -3.1D-01, 3.3D-01, 5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.999495 2 C s 10 -4.260928 1 C s
68 4.135955 3 C s 43 -2.192799 2 C s
40 -2.119081 2 C px 64 -2.105922 3 C s
82 -2.005249 3 C dxx 57 -1.963085 2 C dyz
110 1.827487 6 H s 12 -1.495136 1 C py
Vector 80 Occ=0.000000D+00 E= 1.386646D+00
MO Center= -1.1D-01, 1.3D-01, -4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.549980 2 C s 43 -13.718469 2 C s
72 11.112355 3 C s 68 -9.804544 3 C s
41 -3.724723 2 C py 35 -3.175508 2 C s
70 -2.808232 3 C py 58 -2.718287 2 C dzz
45 2.363183 2 C py 64 2.286797 3 C s
Vector 81 Occ=0.000000D+00 E= 1.393481D+00
MO Center= -7.0D-01, 2.6D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.367664 2 C s 72 -3.928639 3 C s
6 -2.914805 1 C s 24 -2.712248 1 C dxx
27 -2.631900 1 C dyy 40 -2.303711 2 C px
13 -2.088691 1 C pz 10 1.807114 1 C s
45 -1.778862 2 C py 109 1.699278 6 H s
Vector 82 Occ=0.000000D+00 E= 1.425191D+00
MO Center= 2.9D-01, 1.0D-01, -4.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.943538 2 C s 43 -7.231616 2 C s
72 5.563908 3 C s 10 -2.863389 1 C s
109 -2.611444 6 H s 12 2.493431 1 C py
129 2.107811 8 H s 83 -1.911525 3 C dxy
69 1.819147 3 C px 140 -1.827799 9 H s
Vector 83 Occ=0.000000D+00 E= 1.442063D+00
MO Center= -7.9D-01, 3.0D-01, 4.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.570077 1 C s 39 -4.218687 2 C s
28 -4.040593 1 C dyz 68 3.655522 3 C s
99 3.149623 5 H s 89 -2.659577 4 H s
72 -2.524576 3 C s 6 -2.414412 1 C s
29 -2.346400 1 C dzz 13 2.294128 1 C pz
Vector 84 Occ=0.000000D+00 E= 1.452826D+00
MO Center= 2.0D-01, 5.9D-02, 1.2D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.815248 2 C s 10 -4.576381 1 C s
41 -3.910701 2 C py 44 -3.776041 2 C px
43 -3.144726 2 C s 29 2.983120 1 C dzz
69 2.980058 3 C px 68 -2.918622 3 C s
74 2.835949 3 C py 72 2.712436 3 C s
Vector 85 Occ=0.000000D+00 E= 1.483237D+00
MO Center= 4.5D-01, -2.9D-01, 3.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.226614 3 C s 10 9.357330 1 C s
39 -8.621485 2 C s 72 -6.053881 3 C s
85 -4.621269 3 C dyy 64 -4.308782 3 C s
35 3.913444 2 C s 6 -3.856772 1 C s
29 -3.352127 1 C dzz 43 3.293575 2 C s
Vector 86 Occ=0.000000D+00 E= 1.508542D+00
MO Center= 4.1D-01, -8.4D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.791982 1 C s 68 7.837467 3 C s
44 5.681422 2 C px 39 -4.311631 2 C s
43 -4.332778 2 C s 130 -3.720534 8 H s
73 -2.686241 3 C px 129 -2.669318 8 H s
121 -2.600676 7 H s 10 2.504049 1 C s
Vector 87 Occ=0.000000D+00 E= 1.519684D+00
MO Center= -6.7D-02, 1.5D-03, -2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.107947 2 C s 26 3.212138 1 C dxz
99 -3.049690 5 H s 55 2.347892 2 C dxz
14 1.882860 1 C s 107 -1.863533 5 H pz
68 -1.726448 3 C s 100 -1.729779 5 H s
13 -1.599016 1 C pz 85 -1.509017 3 C dyy
Vector 88 Occ=0.000000D+00 E= 1.530889D+00
MO Center= 3.7D-03, 1.5D-01, 8.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.245858 2 C s 14 11.591297 1 C s
39 8.672562 2 C s 10 6.572580 1 C s
44 5.316081 2 C px 72 4.940361 3 C s
73 -4.164252 3 C px 45 3.658482 2 C py
120 -3.105790 7 H s 130 -2.550671 8 H s
Vector 89 Occ=0.000000D+00 E= 1.547016D+00
MO Center= -3.9D-01, -1.0D-01, -3.4D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.811104 1 C s 14 5.249766 1 C s
39 -4.910656 2 C s 90 -2.733246 4 H s
73 2.656805 3 C px 100 -2.584690 5 H s
45 -2.307003 2 C py 83 -2.301462 3 C dxy
120 2.283075 7 H s 11 -2.009200 1 C px
Vector 90 Occ=0.000000D+00 E= 1.604566D+00
MO Center= -3.9D-01, 3.5D-02, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.122256 2 C s 6 5.951345 1 C s
10 -5.868952 1 C s 14 5.330300 1 C s
27 4.181066 1 C dyy 68 -4.191485 3 C s
109 -4.023075 6 H s 43 -3.606720 2 C s
29 3.373929 1 C dzz 139 3.077066 9 H s
Vector 91 Occ=0.000000D+00 E= 1.701441D+00
MO Center= -3.7D-01, 3.5D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.768181 1 C s 54 4.736750 2 C dxy
10 -4.308926 1 C s 68 4.285160 3 C s
6 4.191438 1 C s 25 3.788560 1 C dxy
72 -3.657543 3 C s 27 3.469701 1 C dyy
89 -2.952710 4 H s 56 -2.715506 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.883819D+00
MO Center= 1.8D-01, -9.6D-02, -8.8D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.457916 7 H s 56 -7.593149 2 C dyy
82 6.908655 3 C dxx 139 -6.649436 9 H s
54 -6.319869 2 C dxy 10 -5.005473 1 C s
35 -4.489903 2 C s 39 4.498199 2 C s
68 -3.543942 3 C s 64 3.162715 3 C s
Vector 93 Occ=0.000000D+00 E= 1.972615D+00
MO Center= 4.7D-01, -3.7D-02, 4.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.625806 2 C dxx 129 6.455099 8 H s
64 -6.379116 3 C s 43 5.993006 2 C s
85 -5.937245 3 C dyy 6 -5.496638 1 C s
10 5.159535 1 C s 82 -5.128239 3 C dxx
14 -5.069556 1 C s 35 4.642773 2 C s
Vector 94 Occ=0.000000D+00 E= 2.621894D+00
MO Center= -1.0D+00, -4.0D-02, 1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.133854 4 H s 39 2.615936 2 C s
68 -2.342922 3 C s 99 -1.853418 5 H s
139 -1.677894 9 H s 119 1.638164 7 H s
82 1.571808 3 C dxx 10 -1.537820 1 C s
13 -1.418632 1 C pz 109 -1.402312 6 H s
Vector 95 Occ=0.000000D+00 E= 2.647201D+00
MO Center= -1.0D+00, 6.0D-01, -1.9D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.635319 2 C s 72 -4.903418 3 C s
109 -3.488176 6 H s 39 -2.507636 2 C s
14 -2.152009 1 C s 99 1.905197 5 H s
12 1.641656 1 C py 45 -1.428748 2 C py
73 1.229446 3 C px 111 1.213266 6 H s
Vector 96 Occ=0.000000D+00 E= 2.735259D+00
MO Center= 3.6D-01, -2.6D-01, 5.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.860137 7 H s 129 -3.778981 8 H s
10 -2.983680 1 C s 14 2.685367 1 C s
39 2.363041 2 C s 35 -1.944937 2 C s
64 1.921219 3 C s 56 -1.755779 2 C dyy
72 -1.754958 3 C s 82 1.430131 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.766519D+00
MO Center= 4.7D-01, 1.6D-02, 7.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.360137 2 C s 14 1.325355 1 C s
109 1.238915 6 H s 38 -1.170033 2 C pz
67 -1.029371 3 C pz 34 0.932837 2 C pz
68 0.822055 3 C s 26 0.816928 1 C dxz
63 0.820068 3 C pz 72 0.728616 3 C s
Vector 98 Occ=0.000000D+00 E= 2.829586D+00
MO Center= 1.2D+00, -2.5D-01, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.335352 3 C s 139 4.686579 9 H s
43 -4.126322 2 C s 45 2.459036 2 C py
119 2.433702 7 H s 64 -2.154171 3 C s
68 -2.085025 3 C s 41 -2.058556 2 C py
39 1.964810 2 C s 85 -1.942160 3 C dyy
Vector 99 Occ=0.000000D+00 E= 2.888676D+00
MO Center= 5.8D-01, -3.2D-01, 1.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.522975 4 H s 43 -1.267887 2 C s
72 1.222921 3 C s 38 -1.216812 2 C pz
67 1.192265 3 C pz 139 0.872318 9 H s
63 -0.864782 3 C pz 34 0.836738 2 C pz
14 0.771807 1 C s 129 0.767552 8 H s
Vector 100 Occ=0.000000D+00 E= 2.971054D+00
MO Center= 4.2D-01, -1.5D-01, 6.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.294858 2 C s 69 3.315073 3 C px
14 3.170899 1 C s 41 -3.135368 2 C py
129 3.122184 8 H s 43 -3.076005 2 C s
40 -2.416214 2 C px 119 2.316879 7 H s
10 -1.830090 1 C s 68 -1.780829 3 C s
Vector 101 Occ=0.000000D+00 E= 3.024918D+00
MO Center= -7.7D-01, 7.5D-02, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.551931 1 C s 6 -4.593297 1 C s
99 4.590861 5 H s 89 4.153948 4 H s
109 4.124679 6 H s 64 -3.496739 3 C s
129 3.019113 8 H s 35 2.876680 2 C s
139 2.883809 9 H s 119 -2.766987 7 H s
Vector 102 Occ=0.000000D+00 E= 3.099060D+00
MO Center= 1.9D-03, -7.4D-02, 8.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.404407 4 H s 12 1.247037 1 C py
129 1.105157 8 H s 64 -1.062992 3 C s
82 -1.008727 3 C dxx 119 -0.994297 7 H s
51 -0.955521 2 C dyz 139 0.952287 9 H s
13 -0.887129 1 C pz 35 0.866959 2 C s
Vector 103 Occ=0.000000D+00 E= 3.147540D+00
MO Center= -1.0D-01, -6.7D-02, -4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.489158 1 C s 43 2.302592 2 C s
72 -2.022060 3 C s 39 -1.862498 2 C s
119 -1.780516 7 H s 40 1.697554 2 C px
85 -1.543116 3 C dyy 35 1.457156 2 C s
99 1.266264 5 H s 109 -1.169621 6 H s
Vector 104 Occ=0.000000D+00 E= 3.163706D+00
MO Center= 1.5D-01, -5.9D-02, 6.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.557851 1 C s 53 2.034745 2 C dxx
35 1.882505 2 C s 119 -1.884424 7 H s
85 -1.610741 3 C dyy 40 1.457963 2 C px
70 -1.436161 3 C py 64 -1.190204 3 C s
109 1.106353 6 H s 6 -1.062722 1 C s
Vector 105 Occ=0.000000D+00 E= 3.167443D+00
MO Center= 2.8D-01, -2.7D-01, 2.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.320120 5 H s 13 1.316502 1 C pz
26 -1.262307 1 C dxz 80 -0.950206 3 C dyz
9 0.846241 1 C pz 78 -0.815182 3 C dxz
49 -0.768659 2 C dxz 10 -0.660086 1 C s
29 -0.662646 1 C dzz 20 0.569607 1 C dxz
Vector 106 Occ=0.000000D+00 E= 3.191698D+00
MO Center= 2.8D-01, -5.5D-03, 2.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.991770 3 C s 64 -2.472331 3 C s
119 -2.362645 7 H s 10 2.060496 1 C s
139 1.966206 9 H s 82 -1.676181 3 C dxx
69 -1.552984 3 C px 40 1.520654 2 C px
109 -1.468179 6 H s 54 -1.309076 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.219672D+00
MO Center= -5.0D-01, 3.9D-02, -3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.576205 3 C s 89 1.773574 4 H s
25 -1.104507 1 C dxy 26 1.094139 1 C dxz
28 1.068867 1 C dyz 83 -0.940723 3 C dxy
57 -0.923167 2 C dyz 41 0.851763 2 C py
20 -0.787144 1 C dxz 70 0.740259 3 C py
Vector 108 Occ=0.000000D+00 E= 3.306898D+00
MO Center= 1.2D-02, 9.9D-02, -3.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.907460 2 C px 10 1.656705 1 C s
119 -1.467655 7 H s 43 -1.421049 2 C s
69 -1.357198 3 C px 68 1.311150 3 C s
83 -1.183671 3 C dxy 11 0.891179 1 C px
41 0.877114 2 C py 85 -0.830917 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.375946D+00
MO Center= 4.3D-01, 2.4D-01, 1.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.816306 1 C s 39 -2.826852 2 C s
40 2.589061 2 C px 85 -1.935756 3 C dyy
129 1.763555 8 H s 53 1.609604 2 C dxx
120 -1.527611 7 H s 35 1.515090 2 C s
45 1.389566 2 C py 64 -1.392982 3 C s
Vector 110 Occ=0.000000D+00 E= 3.408889D+00
MO Center= -7.8D-02, -7.7D-02, -1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.363531 1 C s 72 3.585828 3 C s
40 3.226641 2 C px 43 -3.006565 2 C s
11 1.866681 1 C px 68 -1.563559 3 C s
39 -1.473615 2 C s 45 1.335026 2 C py
14 1.277886 1 C s 70 -1.238701 3 C py
Vector 111 Occ=0.000000D+00 E= 3.421937D+00
MO Center= 1.5D-01, -8.3D-02, 1.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.963099 1 C s 68 -4.960956 3 C s
72 4.459397 3 C s 43 -2.953590 2 C s
40 2.509995 2 C px 11 2.361958 1 C px
6 -1.946527 1 C s 44 -1.892887 2 C px
41 -1.760187 2 C py 29 -1.562537 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.506985D+00
MO Center= -3.7D-01, 6.8D-02, -1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.851703 9 H s 68 -2.334170 3 C s
39 2.192646 2 C s 41 -1.842973 2 C py
64 -1.749771 3 C s 25 1.658622 1 C dxy
82 -1.573511 3 C dxx 89 -1.443243 4 H s
65 -1.407483 3 C px 145 -1.402918 9 H px
Vector 113 Occ=0.000000D+00 E= 3.528259D+00
MO Center= -3.3D-01, 1.3D-01, -3.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -2.205025 4 H s 72 2.075936 3 C s
109 -1.946143 6 H s 13 1.833740 1 C pz
43 -1.810048 2 C s 27 1.674036 1 C dyy
129 1.658489 8 H s 9 1.601039 1 C pz
6 1.462503 1 C s 41 -1.312031 2 C py
Vector 114 Occ=0.000000D+00 E= 3.567423D+00
MO Center= -4.9D-01, 1.8D-01, -8.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.296833 1 C pz 68 2.251700 3 C s
99 2.226980 5 H s 89 -2.086212 4 H s
39 -2.025203 2 C s 26 -1.668386 1 C dxz
41 1.201282 2 C py 107 1.134556 5 H pz
28 -1.128249 1 C dyz 13 1.114566 1 C pz
Vector 115 Occ=0.000000D+00 E= 3.597002D+00
MO Center= 1.5D-01, -1.3D-01, 3.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.613387 2 C s 99 2.516632 5 H s
43 -2.180803 2 C s 129 -2.114915 8 H s
66 -2.042774 3 C py 119 -1.915335 7 H s
35 1.572973 2 C s 83 1.524088 3 C dxy
53 1.397003 2 C dxx 8 1.342540 1 C py
Vector 116 Occ=0.000000D+00 E= 3.630362D+00
MO Center= -5.0D-01, 2.1D-01, -9.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.993319 6 H s 8 -2.535611 1 C py
12 -2.459557 1 C py 28 -2.257318 1 C dyz
14 2.034380 1 C s 89 -2.021464 4 H s
129 -1.582534 8 H s 44 1.491140 2 C px
54 -1.472152 2 C dxy 82 1.440527 3 C dxx
Vector 117 Occ=0.000000D+00 E= 3.662659D+00
MO Center= -1.6D-01, 5.7D-02, -4.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.340139 8 H s 64 4.041010 3 C s
53 -3.787040 2 C dxx 14 -3.641987 1 C s
85 3.655485 3 C dyy 43 3.429160 2 C s
119 3.422905 7 H s 39 -3.105209 2 C s
35 -2.636294 2 C s 83 2.615138 3 C dxy
Vector 118 Occ=0.000000D+00 E= 3.670791D+00
MO Center= 2.5D-01, -7.0D-02, 4.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.388140 3 C s 139 -2.114973 9 H s
82 1.986865 3 C dxx 129 -1.878868 8 H s
89 -1.772961 4 H s 85 1.508700 3 C dyy
39 -1.438056 2 C s 43 1.417785 2 C s
57 1.252327 2 C dyz 53 -1.178070 2 C dxx
Vector 119 Occ=0.000000D+00 E= 3.726087D+00
MO Center= -1.6D-01, 1.6D-01, -1.2D-05, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.121322 7 H s 54 3.008774 2 C dxy
37 2.209990 2 C py 25 1.874713 1 C dxy
72 -1.702750 3 C s 43 1.627396 2 C s
109 1.627031 6 H s 139 -1.427257 9 H s
56 1.318322 2 C dyy 28 1.272027 1 C dyz
Vector 120 Occ=0.000000D+00 E= 3.776044D+00
MO Center= 1.6D-01, -9.1D-02, -3.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.982346 2 C dxy 68 2.947843 3 C s
83 -2.756349 3 C dxy 139 2.511761 9 H s
41 2.462356 2 C py 39 -2.432353 2 C s
70 2.320140 3 C py 37 2.125159 2 C py
119 -2.098611 7 H s 14 1.887456 1 C s
Vector 121 Occ=0.000000D+00 E= 3.809473D+00
MO Center= -7.7D-01, 2.0D-01, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.717661 2 C s 56 2.606117 2 C dyy
119 -2.424393 7 H s 14 -2.089693 1 C s
129 -1.876099 8 H s 72 -1.549991 3 C s
83 1.497325 3 C dxy 35 1.483710 2 C s
6 1.377840 1 C s 29 1.211219 1 C dzz
Vector 122 Occ=0.000000D+00 E= 3.835127D+00
MO Center= -4.3D-02, -4.9D-02, 4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.616918 9 H s 82 -3.271661 3 C dxx
119 -2.545845 7 H s 56 2.530127 2 C dyy
65 -1.857093 3 C px 54 1.539220 2 C dxy
6 1.506759 1 C s 64 -1.441024 3 C s
145 -1.290524 9 H px 99 -1.220405 5 H s
Vector 123 Occ=0.000000D+00 E= 3.937374D+00
MO Center= 9.7D-01, -2.9D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.883434 2 C s 55 0.719662 2 C dxz
72 -0.693524 3 C s 134 0.677355 8 H pz
124 0.669083 7 H pz 144 0.622291 9 H pz
127 -0.583781 7 H pz 137 -0.585454 8 H pz
14 -0.568017 1 C s 86 -0.514340 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.949502D+00
MO Center= 6.0D-01, -3.9D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.360557 1 C s 10 1.185365 1 C s
43 -1.096657 2 C s 68 -1.002588 3 C s
65 -0.828797 3 C px 53 0.802727 2 C dxx
6 -0.751266 1 C s 143 0.751169 9 H py
139 0.727336 9 H s 56 -0.713485 2 C dyy
Vector 125 Occ=0.000000D+00 E= 3.959471D+00
MO Center= -1.1D+00, -2.6D-02, -2.4D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.354103 3 C s 43 -1.017955 2 C s
39 -0.835516 2 C s 72 0.765307 3 C s
102 -0.736010 5 H px 26 0.729472 1 C dxz
9 -0.674084 1 C pz 92 0.662356 4 H px
105 0.586089 5 H px 89 0.569782 4 H s
Vector 126 Occ=0.000000D+00 E= 3.995012D+00
MO Center= 1.1D+00, -1.0D+00, 1.9D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.880418 3 C dxz 78 0.874824 3 C dxz
134 0.739118 8 H pz 144 -0.731893 9 H pz
147 0.661188 9 H pz 137 -0.656589 8 H pz
86 -0.616403 3 C dyz 80 0.604280 3 C dyz
72 0.508759 3 C s 43 -0.323069 2 C s
Vector 127 Occ=0.000000D+00 E= 4.011050D+00
MO Center= 7.4D-01, 2.5D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.990345 3 C s 43 0.968278 2 C s
124 0.852308 7 H pz 57 0.781349 2 C dyz
127 -0.782192 7 H pz 51 -0.700770 2 C dyz
144 -0.515035 9 H pz 134 -0.490176 8 H pz
147 0.481929 9 H pz 42 0.450161 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.045775D+00
MO Center= -6.3D-01, 2.4D-01, -5.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.870240 1 C s 39 -3.027948 2 C s
68 2.003025 3 C s 72 -1.574833 3 C s
119 1.438590 7 H s 139 -1.381301 9 H s
36 -1.356044 2 C px 7 -1.297758 1 C px
43 -1.302571 2 C s 11 -1.276643 1 C px
Vector 129 Occ=0.000000D+00 E= 4.075849D+00
MO Center= -9.0D-01, 4.8D-01, 5.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.209976 3 C s 43 -3.684156 2 C s
45 1.958527 2 C py 54 -1.629771 2 C dxy
39 1.270864 2 C s 6 -1.182805 1 C s
40 1.182763 2 C px 82 1.117532 3 C dxx
73 -1.033198 3 C px 139 -1.025509 9 H s
Vector 130 Occ=0.000000D+00 E= 4.111734D+00
MO Center= -1.1D+00, 6.1D-01, -5.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 0.971961 1 C s 40 0.909596 2 C px
13 -0.900781 1 C pz 39 -0.884204 2 C s
119 -0.875717 7 H s 14 -0.843970 1 C s
35 0.809736 2 C s 56 0.788316 2 C dyy
28 -0.768118 1 C dyz 114 -0.745245 6 H pz
Vector 131 Occ=0.000000D+00 E= 4.122935D+00
MO Center= -2.7D-01, -1.4D-01, 7.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.974533 2 C s 10 -1.622782 1 C s
40 -1.606136 2 C px 56 -1.336111 2 C dyy
119 1.214946 7 H s 27 1.186410 1 C dyy
35 -1.146698 2 C s 68 -1.057025 3 C s
64 0.965518 3 C s 69 0.849169 3 C px
Vector 132 Occ=0.000000D+00 E= 4.162171D+00
MO Center= -5.0D-01, 1.6D-01, -3.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.611879 7 H s 56 1.589152 2 C dyy
129 -1.506850 8 H s 85 1.440272 3 C dyy
54 1.421239 2 C dxy 53 -1.262228 2 C dxx
12 -1.214877 1 C py 39 -1.194507 2 C s
83 1.142874 3 C dxy 40 1.026170 2 C px
Vector 133 Occ=0.000000D+00 E= 4.206710D+00
MO Center= -2.6D-01, 5.2D-01, -5.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.678405 3 C s 10 3.419797 1 C s
40 2.121620 2 C px 41 -1.895561 2 C py
11 1.640845 1 C px 72 1.341940 3 C s
70 -1.308454 3 C py 54 0.982104 2 C dxy
44 -0.828861 2 C px 122 0.788963 7 H px
Vector 134 Occ=0.000000D+00 E= 4.254461D+00
MO Center= -4.8D-02, -1.8D-01, -7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.732706 2 C s 68 -5.592981 3 C s
72 2.538645 3 C s 43 -2.417530 2 C s
35 -2.326042 2 C s 41 -2.268887 2 C py
64 2.217981 3 C s 119 2.136233 7 H s
53 -1.890110 2 C dxx 70 -1.838707 3 C py
Vector 135 Occ=0.000000D+00 E= 4.437233D+00
MO Center= 3.1D-03, -9.1D-03, -2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.161464 2 C s 139 2.884722 9 H s
68 -2.350354 3 C s 14 2.332321 1 C s
43 -2.252692 2 C s 82 -2.173814 3 C dxx
119 -2.015483 7 H s 129 1.713802 8 H s
54 1.494602 2 C dxy 145 -1.288013 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641685D+00
MO Center= 7.0D-01, -3.6D-01, 9.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.327418 1 C s 43 -3.749726 2 C s
129 -2.383325 8 H s 68 2.352648 3 C s
44 1.898911 2 C px 53 -1.890705 2 C dxx
85 1.898940 3 C dyy 35 -1.736621 2 C s
139 -1.668514 9 H s 6 1.528216 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903933D+00
MO Center= 6.5D-02, 3.2D-01, -5.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.042699 2 C dxx 6 -1.839936 1 C s
139 1.768765 9 H s 7 -1.655297 1 C px
10 1.590985 1 C s 24 -1.539548 1 C dxx
36 -1.433979 2 C px 64 -1.325235 3 C s
82 -1.323035 3 C dxx 14 -1.278245 1 C s
Vector 138 Occ=0.000000D+00 E= 5.056252D+00
MO Center= -9.4D-01, -1.2D-01, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.244547 2 C px 9 1.183509 1 C pz
72 -1.097902 3 C s 14 0.916052 1 C s
22 -0.846637 1 C dyz 20 -0.823628 1 C dxz
89 -0.827494 4 H s 99 0.804924 5 H s
74 -0.784539 3 C py 104 0.689994 5 H pz
Vector 139 Occ=0.000000D+00 E= 5.081130D+00
MO Center= -3.0D-01, -1.7D-01, -1.5D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.959349 2 C s 72 -2.252286 3 C s
73 1.510136 3 C px 119 1.493943 7 H s
14 -1.263157 1 C s 45 -1.174892 2 C py
44 -1.093003 2 C px 66 -1.031386 3 C py
130 0.966782 8 H s 56 -0.924622 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.142887D+00
MO Center= -6.8D-01, 1.8D-01, 1.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.498276 2 C dxy 8 1.415517 1 C py
119 -1.397811 7 H s 66 1.247927 3 C py
44 1.191119 2 C px 82 -0.960267 3 C dxx
139 0.892602 9 H s 14 0.882217 1 C s
19 -0.855176 1 C dxy 74 -0.818698 3 C py
Vector 141 Occ=0.000000D+00 E= 5.191921D+00
MO Center= 9.1D-01, -8.2D-03, 9.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.375485 2 C py 66 2.096711 3 C py
43 -1.993423 2 C s 83 -1.938183 3 C dxy
65 -1.829246 3 C px 35 -1.501538 2 C s
54 1.426858 2 C dxy 39 1.376987 2 C s
56 -1.284014 2 C dyy 48 1.260696 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651269D+00
MO Center= 6.9D-01, -2.0D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.339141 3 C s 39 4.630650 2 C s
35 4.476060 2 C s 43 -4.315747 2 C s
68 3.414404 3 C s 14 2.767375 1 C s
76 -2.281329 3 C dxx 79 -2.255464 3 C dyy
81 -2.260258 3 C dzz 47 -2.230029 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.812282D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.050749 1 C s 6 6.587347 1 C s
21 -3.153615 1 C dyy 23 -3.161502 1 C dzz
18 -3.121612 1 C dxx 27 -2.523040 1 C dyy
29 -2.424069 1 C dzz 24 -2.404504 1 C dxx
43 -2.404904 2 C s 2 -1.789174 1 C s
Vector 144 Occ=0.000000D+00 E= 8.952081D+00
MO Center= 6.1D-01, -1.5D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.829457 2 C s 68 -5.911240 3 C s
35 4.370697 2 C s 64 -4.279361 3 C s
72 3.324712 3 C s 43 -3.262440 2 C s
10 -2.521287 1 C s 50 -2.304861 2 C dyy
52 -2.293944 2 C dzz 47 -2.260291 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463335D+01
MO Center= 6.7D-01, -2.3D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.119433 2 C s 39 5.053034 2 C s
64 4.946594 3 C s 68 4.565129 3 C s
35 3.542179 2 C s 14 3.296800 1 C s
60 -3.256673 3 C s 31 -2.904816 2 C s
53 -2.041876 2 C dxx 56 -2.016876 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531469D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.584515 1 C s 6 5.789603 1 C s
2 -4.450770 1 C s 27 -2.815801 1 C dyy
23 -2.732188 1 C dzz 21 -2.711930 1 C dyy
18 -2.678128 1 C dxx 24 -2.658692 1 C dxx
29 -2.608081 1 C dzz 39 -2.522846 2 C s
Vector 147 Occ=0.000000D+00 E= 3.562511D+01
MO Center= 6.5D-01, -1.4D-01, 7.5D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.233370 2 C s 68 -6.946576 3 C s
43 -4.831239 2 C s 72 4.463763 3 C s
35 4.172813 2 C s 64 -3.788299 3 C s
31 -3.395100 2 C s 60 3.069935 3 C s
53 -2.429403 2 C dxx 58 -2.323106 2 C dzz
center of mass
--------------
x = 0.05161445 y = -0.00182800 z = 0.00540072
moments of inertia (a.u.)
------------------
69.419450927860 59.464105108910 -19.408835424498
59.464105108910 165.170524672968 9.812608239860
-19.408835424498 9.812608239860 218.239848545026
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.143301 -0.071650 -0.071650 0.000000
1 0 1 0 0.070158 0.035079 0.035079 0.000000
1 0 0 1 -0.027467 -0.013733 -0.013733 0.000000
2 2 0 0 -14.625757 -58.030598 -58.030598 101.435439
2 1 1 0 0.052677 17.734250 17.734250 -35.415822
2 1 0 1 0.196904 -5.997694 -5.997694 12.192292
2 0 2 0 -14.233871 -28.815828 -28.815828 43.397785
2 0 1 1 -0.117037 3.018624 3.018624 -6.154284
2 0 0 2 -16.372075 -11.763847 -11.763847 7.155619
Task times cpu: 17.6s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17392425 0.38301379 -0.14317779
2 C 6.0000 0.31648075 0.35305279 0.00602421
3 C 6.0000 1.05032675 -0.74309021 0.15762521
4 H 1.0000 -1.64526825 -0.41640321 0.43305121
5 H 1.0000 -1.46303125 0.22900979 -1.18603479
6 H 1.0000 -1.59001025 1.33453879 0.18691221
7 H 1.0000 0.81595775 1.31723079 -0.00479279
8 H 1.0000 0.60054375 -1.72847421 0.17692621
9 H 1.0000 2.12450875 -0.69376021 0.27110821
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8655512475
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53990
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62067
18 Bend 4 1 6 108.32885
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 33.41782
24 Torsion 3 2 1 5 -85.00216
25 Torsion 3 2 1 6 154.48325
26 Torsion 4 1 2 7 -146.02415
27 Torsion 5 1 2 7 95.55587
28 Torsion 6 1 2 7 -24.95872
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17392425 0.38301379 -0.14317779
C 0.31648075 0.35305279 0.00602421
C 1.05032675 -0.74309021 0.15762521
H -1.64526825 -0.41640321 0.43305121
H -1.46303125 0.22900979 -1.18603479
H -1.59001025 1.33453879 0.18691221
H 0.81595775 1.31723079 -0.00479279
H 0.60054375 -1.72847421 0.17692621
H 2.12450875 -0.69376021 0.27110821
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 727.1
Time prior to 1st pass: 727.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9494799641 -1.89D+02 3.96D-04 8.10D-03 731.3
d= 0,ls=0.0,diis 2 -117.9510068932 -1.53D-03 5.74D-05 5.49D-05 735.6
d= 0,ls=0.0,diis 3 -117.9510228525 -1.60D-05 1.21D-05 1.87D-06 739.8
d= 0,ls=0.0,diis 4 -117.9510227029 1.50D-07 5.95D-06 3.34D-06 744.1
Total DFT energy = -117.951022702902
One electron energy = -297.151172776306
Coulomb energy = 126.844190179238
Exchange-Corr. energy = -18.509591353326
Nuclear repulsion energy = 70.865551247491
Numeric. integr. density = 23.999998142610
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017865D+01
MO Center= 3.2D-01, 3.5D-01, 6.1D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564829 2 C s 31 0.452882 2 C s
39 0.068775 2 C s 43 -0.049349 2 C s
35 0.030007 2 C s 72 0.026650 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016898D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452973 1 C s
10 0.058291 1 C s 6 0.035316 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016266D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452951 3 C s
68 0.058341 3 C s 64 0.036694 3 C s
Vector 4 Occ=2.000000D+00 E=-7.909059D-01
MO Center= 7.9D-02, 6.1D-02, 3.3D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343752 2 C s 64 0.256523 3 C s
6 0.253880 1 C s 39 0.137606 2 C s
31 -0.128616 2 C s 68 0.097809 3 C s
60 -0.096655 3 C s 2 -0.093512 1 C s
30 -0.086614 2 C s 10 0.081836 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895309D-01
MO Center= -2.6D-01, 5.8D-03, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341272 1 C s 64 -0.307619 3 C s
10 0.149963 1 C s 2 -0.126108 1 C s
68 -0.116455 3 C s 36 -0.111847 2 C px
60 0.110553 3 C s 109 0.086662 6 H s
1 -0.084138 1 C s 32 -0.080131 2 C px
Vector 6 Occ=2.000000D+00 E=-5.575256D-01
MO Center= 3.8D-01, -7.5D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301343 2 C s 64 -0.233126 3 C s
119 0.139074 7 H s 39 0.133740 2 C s
6 -0.129215 1 C s 129 -0.116309 8 H s
66 0.115038 3 C py 118 0.114452 7 H s
68 -0.109697 3 C s 31 -0.101775 2 C s
Vector 7 Occ=2.000000D+00 E=-4.709836D-01
MO Center= 4.5D-01, -1.3D-02, 8.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204629 3 C px 139 0.172893 9 H s
37 0.160909 2 C py 61 0.151029 3 C px
8 0.124989 1 C py 138 0.124959 9 H s
119 0.121360 7 H s 33 0.118801 2 C py
109 0.116229 6 H s 69 0.097114 3 C px
Vector 8 Occ=2.000000D+00 E=-4.278352D-01
MO Center= -1.4D-03, -3.3D-01, 2.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222155 3 C py 129 -0.182042 8 H s
36 0.172725 2 C px 62 0.163270 3 C py
7 -0.152464 1 C px 128 -0.125013 8 H s
32 0.121247 2 C px 8 -0.118256 1 C py
37 -0.118370 2 C py 70 0.113301 3 C py
Vector 9 Occ=2.000000D+00 E=-4.172675D-01
MO Center= -1.1D+00, 2.8D-01, -3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.271790 1 C pz 99 -0.215337 5 H s
5 0.193919 1 C pz 13 0.165924 1 C pz
98 -0.151797 5 H s 89 0.140243 4 H s
38 0.110311 2 C pz 109 0.098131 6 H s
88 0.097629 4 H s 100 -0.092106 5 H s
Vector 10 Occ=2.000000D+00 E=-3.769220D-01
MO Center= -5.3D-01, 2.8D-01, 6.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.221316 1 C py 109 0.196671 6 H s
4 0.158675 1 C py 65 -0.155786 3 C px
12 0.148099 1 C py 89 -0.142119 4 H s
108 0.142030 6 H s 37 -0.127576 2 C py
139 -0.120553 9 H s 61 -0.113981 3 C px
Vector 11 Occ=2.000000D+00 E=-3.487072D-01
MO Center= 3.2D-01, -1.9D-02, 5.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.181990 7 H s 7 0.173493 1 C px
36 -0.166715 2 C px 129 -0.144125 8 H s
139 0.134965 9 H s 118 -0.132624 7 H s
37 -0.131658 2 C py 3 0.119738 1 C px
65 0.116361 3 C px 32 -0.114668 2 C px
Vector 12 Occ=2.000000D+00 E=-2.618294D-01
MO Center= 5.3D-01, -2.0D-01, 3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274523 3 C pz 38 0.252839 2 C pz
71 0.234973 3 C pz 42 0.212851 2 C pz
63 0.182940 3 C pz 34 0.167493 2 C pz
99 0.106399 5 H s 100 0.094746 5 H s
9 -0.083948 1 C pz 98 0.069682 5 H s
Vector 13 Occ=0.000000D+00 E=-4.533982D-03
MO Center= -2.7D-01, 2.3D-01, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.928322 1 C s 43 -2.927997 2 C s
72 1.846977 3 C s 44 1.558746 2 C px
101 -1.230847 5 H s 121 -1.215084 7 H s
131 -0.946757 8 H s 111 -0.850835 6 H s
45 0.802644 2 C py 15 0.650102 1 C px
Vector 14 Occ=0.000000D+00 E=-4.407542D-03
MO Center= 1.2D-01, -1.4D-01, 3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.436154 1 C s 43 -2.378931 2 C s
72 2.008426 3 C s 91 -1.085868 4 H s
45 0.959942 2 C py 121 -0.900785 7 H s
44 0.730552 2 C px 75 -0.630204 3 C pz
46 0.605246 2 C pz 111 -0.593133 6 H s
Vector 15 Occ=0.000000D+00 E= 1.524394D-02
MO Center= 4.8D-01, 4.4D-01, 6.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.181197 1 C s 121 2.539602 7 H s
72 -2.228780 3 C s 141 1.636225 9 H s
43 -1.424440 2 C s 91 -1.383061 4 H s
45 -1.283218 2 C py 101 -0.989312 5 H s
131 -0.638455 8 H s 111 -0.535006 6 H s
Vector 16 Occ=0.000000D+00 E= 1.733591D-02
MO Center= 4.7D-01, -7.3D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.905766 3 C s 131 -2.346513 8 H s
43 -2.232984 2 C s 111 1.656213 6 H s
141 -1.463756 9 H s 121 1.125707 7 H s
15 0.530959 1 C px 74 -0.491517 3 C py
16 -0.399808 1 C py 44 0.345939 2 C px
Vector 17 Occ=0.000000D+00 E= 3.684716D-02
MO Center= -1.3D+00, 4.9D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.359433 2 C s 72 -5.609221 3 C s
101 -4.074016 5 H s 111 2.628752 6 H s
73 1.709951 3 C px 91 1.693023 4 H s
45 -1.674002 2 C py 17 -1.663050 1 C pz
14 -1.446436 1 C s 131 0.859578 8 H s
Vector 18 Occ=0.000000D+00 E= 4.552771D-02
MO Center= 8.5D-01, -2.7D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.957764 9 H s 43 5.103727 2 C s
121 -4.916107 7 H s 131 -4.924229 8 H s
73 -3.579169 3 C px 44 3.349068 2 C px
74 -2.983586 3 C py 72 -2.529861 3 C s
45 1.949340 2 C py 111 1.389710 6 H s
Vector 19 Occ=0.000000D+00 E= 5.408877D-02
MO Center= -9.8D-01, -4.3D-01, 7.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.340384 4 H s 111 -3.609236 6 H s
131 -3.441794 8 H s 43 -3.362877 2 C s
72 2.128223 3 C s 73 -1.700912 3 C px
16 1.629296 1 C py 141 1.634809 9 H s
14 1.433163 1 C s 44 1.242699 2 C px
Vector 20 Occ=0.000000D+00 E= 7.991257D-02
MO Center= -8.1D-01, 2.1D-02, 6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.523226 1 C s 44 2.820760 2 C px
15 2.654359 1 C px 101 2.459399 5 H s
72 -2.126792 3 C s 17 1.936285 1 C pz
131 -1.847607 8 H s 121 -1.734829 7 H s
74 -1.443477 3 C py 45 -1.164402 2 C py
Vector 21 Occ=0.000000D+00 E= 8.808583D-02
MO Center= 2.3D-01, -2.4D-01, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.246000 2 C s 72 -8.997480 3 C s
45 -4.350258 2 C py 14 -4.069796 1 C s
91 2.776207 4 H s 16 2.677083 1 C py
121 2.229701 7 H s 73 2.087944 3 C px
74 -1.987958 3 C py 111 -1.591303 6 H s
Vector 22 Occ=0.000000D+00 E= 8.966525D-02
MO Center= 1.9D-01, -2.5D-01, -4.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.641800 2 C s 72 -16.244815 3 C s
14 -13.708905 1 C s 45 -7.584705 2 C py
121 6.222416 7 H s 73 5.250041 3 C px
15 -4.225608 1 C px 44 -4.216072 2 C px
141 -3.134181 9 H s 111 -2.813814 6 H s
Vector 23 Occ=0.000000D+00 E= 1.044330D-01
MO Center= -4.1D-01, 9.8D-01, -4.9D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.148461 2 C s 14 -11.399366 1 C s
72 -6.830816 3 C s 15 -3.573251 1 C px
45 -3.478586 2 C py 73 3.466741 3 C px
91 -3.385947 4 H s 141 -3.192671 9 H s
44 -3.008694 2 C px 131 3.010464 8 H s
Vector 24 Occ=0.000000D+00 E= 1.149044D-01
MO Center= 2.1D-01, 1.9D-01, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.924632 1 C s 43 -7.581228 2 C s
44 6.159569 2 C px 72 -4.633168 3 C s
16 2.997101 1 C py 45 -2.758747 2 C py
73 -2.751621 3 C px 15 1.939325 1 C px
141 1.602883 9 H s 68 -1.413133 3 C s
Vector 25 Occ=0.000000D+00 E= 1.231252D-01
MO Center= -8.7D-01, 4.5D-01, -8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.454124 1 C s 111 -3.284655 6 H s
44 3.018747 2 C px 91 -3.033223 4 H s
72 2.883723 3 C s 141 -2.499672 9 H s
101 -2.366936 5 H s 39 -1.328499 2 C s
43 -1.206789 2 C s 74 -1.196241 3 C py
Vector 26 Occ=0.000000D+00 E= 1.372466D-01
MO Center= 3.7D-01, 5.4D-01, 7.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.819964 1 C s 121 5.997462 7 H s
72 -5.842360 3 C s 45 -4.308230 2 C py
43 -3.218748 2 C s 91 -2.958644 4 H s
131 -2.306199 8 H s 74 -2.050225 3 C py
141 1.899414 9 H s 39 1.586542 2 C s
Vector 27 Occ=0.000000D+00 E= 1.385088D-01
MO Center= 3.3D-01, -1.7D-01, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.247272 1 C s 72 -13.078715 3 C s
44 11.888408 2 C px 74 -6.391696 3 C py
15 6.232792 1 C px 43 -3.863204 2 C s
131 -3.751397 8 H s 17 3.478108 1 C pz
101 3.194154 5 H s 121 -2.828179 7 H s
Vector 28 Occ=0.000000D+00 E= 1.415401D-01
MO Center= 3.1D-01, -4.1D-01, 4.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.595204 3 C s 14 11.339503 1 C s
44 4.617576 2 C px 111 -4.290902 6 H s
141 4.086908 9 H s 131 2.726793 8 H s
101 2.612454 5 H s 17 2.475580 1 C pz
68 2.259589 3 C s 16 2.240935 1 C py
Vector 29 Occ=0.000000D+00 E= 1.461513D-01
MO Center= 4.8D-01, -8.1D-01, -9.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.203872 1 C s 72 -15.335002 3 C s
44 13.585297 2 C px 74 -8.785602 3 C py
131 -7.382305 8 H s 15 6.418391 1 C px
45 -5.100927 2 C py 91 5.011831 4 H s
46 4.436434 2 C pz 16 3.621793 1 C py
Vector 30 Occ=0.000000D+00 E= 1.592778D-01
MO Center= 7.2D-01, -3.2D-01, 1.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.863216 3 C s 73 -11.189311 3 C px
14 -10.668708 1 C s 45 10.215550 2 C py
141 9.606760 9 H s 131 -7.802228 8 H s
121 -7.671988 7 H s 15 -3.710513 1 C px
101 3.079581 5 H s 74 -2.364636 3 C py
Vector 31 Occ=0.000000D+00 E= 1.665035D-01
MO Center= 1.1D-01, 2.5D-02, -4.5D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -41.806419 3 C s 43 38.153873 2 C s
44 10.566587 2 C px 74 -10.146190 3 C py
45 -8.392905 2 C py 101 -5.316796 5 H s
14 5.134458 1 C s 17 -4.079514 1 C pz
111 3.952291 6 H s 73 3.576744 3 C px
Vector 32 Occ=0.000000D+00 E= 1.820238D-01
MO Center= -1.1D+00, 3.2D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.393841 3 C s 43 -6.695232 2 C s
45 6.423549 2 C py 91 -5.070233 4 H s
121 -4.522451 7 H s 74 3.738282 3 C py
131 3.552359 8 H s 111 3.057627 6 H s
16 -2.849829 1 C py 110 -2.238830 6 H s
Vector 33 Occ=0.000000D+00 E= 2.063414D-01
MO Center= -1.8D-01, -2.9D-01, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 25.518121 3 C s 14 -16.388761 1 C s
44 -11.649525 2 C px 43 -9.387021 2 C s
45 8.797725 2 C py 74 7.663094 3 C py
15 -5.327226 1 C px 68 -3.276327 3 C s
73 -2.735798 3 C px 130 2.638649 8 H s
Vector 34 Occ=0.000000D+00 E= 2.150806D-01
MO Center= 4.2D-01, 2.3D-01, 1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.022784 2 C s 14 -22.936003 1 C s
72 -16.456633 3 C s 45 -6.929737 2 C py
15 -6.471177 1 C px 44 -6.460480 2 C px
121 3.817144 7 H s 140 3.489872 9 H s
39 -3.377850 2 C s 141 2.913407 9 H s
Vector 35 Occ=0.000000D+00 E= 2.171615D-01
MO Center= -5.6D-02, 1.0D-01, -3.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 57.758056 2 C s 72 -41.286106 3 C s
14 -23.199143 1 C s 45 -12.205872 2 C py
73 8.893460 3 C px 15 -5.624504 1 C px
44 -4.822974 2 C px 74 -4.777492 3 C py
121 4.296661 7 H s 131 3.128778 8 H s
Vector 36 Occ=0.000000D+00 E= 2.572500D-01
MO Center= -4.6D-01, 2.0D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.122527 1 C s 44 15.703292 2 C px
43 -12.725775 2 C s 72 -8.703924 3 C s
15 7.816204 1 C px 74 -6.383402 3 C py
121 -6.038222 7 H s 73 -5.501939 3 C px
131 -5.509829 8 H s 141 4.823913 9 H s
Vector 37 Occ=0.000000D+00 E= 2.887105D-01
MO Center= -1.0D+00, 2.9D-01, -4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.235378 1 C s 43 -10.359251 2 C s
10 8.167175 1 C s 73 6.964542 3 C px
45 -6.449120 2 C py 39 -5.950795 2 C s
72 -5.760913 3 C s 121 5.595255 7 H s
100 -5.227982 5 H s 141 -5.098406 9 H s
Vector 38 Occ=0.000000D+00 E= 3.461891D-01
MO Center= 2.8D-01, -1.5D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.577604 1 C s 44 14.078546 2 C px
43 -13.864669 2 C s 73 -11.868418 3 C px
45 8.931499 2 C py 131 -7.614859 8 H s
121 -7.022011 7 H s 74 -6.955852 3 C py
141 6.937652 9 H s 72 6.531219 3 C s
Vector 39 Occ=0.000000D+00 E= 3.631736D-01
MO Center= 4.0D-01, -4.9D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.868300 3 C s 68 -9.174433 3 C s
39 7.988361 2 C s 14 -6.809685 1 C s
43 -6.782697 2 C s 44 -6.310702 2 C px
74 5.004206 3 C py 41 -4.354062 2 C py
70 -3.965209 3 C py 45 3.698933 2 C py
Vector 40 Occ=0.000000D+00 E= 4.087376D-01
MO Center= 7.2D-02, 1.5D-01, -5.7D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.734455 2 C s 72 -8.967833 3 C s
68 -6.059022 3 C s 45 -5.758155 2 C py
14 -3.972389 1 C s 121 3.019956 7 H s
73 2.493095 3 C px 64 2.386043 3 C s
90 -1.909471 4 H s 44 -1.686205 2 C px
Vector 41 Occ=0.000000D+00 E= 4.296495D-01
MO Center= -2.6D-01, 9.7D-02, 1.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.352058 2 C s 14 -8.719824 1 C s
39 -5.458026 2 C s 73 -4.402265 3 C px
10 -3.953225 1 C s 141 3.840282 9 H s
130 -2.567285 8 H s 35 2.531471 2 C s
121 -2.507736 7 H s 131 -2.309608 8 H s
Vector 42 Occ=0.000000D+00 E= 4.381843D-01
MO Center= 6.3D-02, 2.1D-01, -1.5D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.067996 3 C s 43 -9.579548 2 C s
10 5.727742 1 C s 14 4.886891 1 C s
45 4.768880 2 C py 74 3.491849 3 C py
39 -3.197775 2 C s 121 -3.008315 7 H s
120 -2.741649 7 H s 110 -2.677042 6 H s
Vector 43 Occ=0.000000D+00 E= 4.577722D-01
MO Center= -9.1D-01, 3.7D-01, -1.7D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.849256 2 C s 72 -10.330716 3 C s
45 -5.082491 2 C py 68 -4.068741 3 C s
17 -3.372615 1 C pz 74 -3.302011 3 C py
91 3.131870 4 H s 44 2.656315 2 C px
16 2.195352 1 C py 101 -2.157252 5 H s
Vector 44 Occ=0.000000D+00 E= 4.795679D-01
MO Center= -3.4D-01, 2.7D-02, -1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.274929 2 C s 72 -3.510162 3 C s
39 -3.165136 2 C s 16 -2.943288 1 C py
73 2.713246 3 C px 111 2.396300 6 H s
141 -1.893092 9 H s 74 -1.586648 3 C py
14 -1.376941 1 C s 110 1.284226 6 H s
Vector 45 Occ=0.000000D+00 E= 5.030722D-01
MO Center= 3.5D-01, -4.3D-01, 1.2D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.214699 3 C s 43 21.256704 2 C s
45 -7.504901 2 C py 10 -7.207106 1 C s
14 -5.833022 1 C s 73 2.731797 3 C px
121 2.710877 7 H s 140 2.488933 9 H s
39 2.271547 2 C s 74 -2.053940 3 C py
Vector 46 Occ=0.000000D+00 E= 5.238747D-01
MO Center= -2.9D-02, -5.1D-02, -1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.462361 1 C s 43 -7.122779 2 C s
14 6.561718 1 C s 39 -4.223574 2 C s
6 -3.539634 1 C s 120 3.212921 7 H s
45 -2.761126 2 C py 130 -2.643370 8 H s
100 -2.331033 5 H s 27 -2.068992 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.302275D-01
MO Center= 5.5D-01, 1.2D-01, 6.7D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.155185 2 C s 72 -4.138111 3 C s
13 -1.612414 1 C pz 14 -1.488521 1 C s
110 1.380859 6 H s 68 1.267000 3 C s
120 -1.172826 7 H s 73 1.110480 3 C px
100 -1.076712 5 H s 39 1.007436 2 C s
Vector 48 Occ=0.000000D+00 E= 5.403130D-01
MO Center= 4.3D-01, -7.1D-01, 7.1D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.367591 3 C s 68 11.467949 3 C s
39 -7.615341 2 C s 43 7.308574 2 C s
10 6.624491 1 C s 64 -4.037096 3 C s
14 3.538603 1 C s 44 3.045942 2 C px
35 2.883159 2 C s 121 -2.420724 7 H s
Vector 49 Occ=0.000000D+00 E= 5.498470D-01
MO Center= -4.7D-01, 1.9D-01, -2.5D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.550585 1 C s 43 4.998028 2 C s
68 -4.848627 3 C s 72 -3.434153 3 C s
6 -3.413086 1 C s 140 2.845144 9 H s
100 -2.386747 5 H s 110 -2.190864 6 H s
39 -2.169313 2 C s 24 -2.151278 1 C dxx
Vector 50 Occ=0.000000D+00 E= 5.595290D-01
MO Center= 4.3D-01, 4.2D-01, -2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.992083 2 C s 39 -8.157669 2 C s
14 -6.924972 1 C s 72 -5.513539 3 C s
10 -3.898230 1 C s 120 2.789747 7 H s
44 -2.616629 2 C px 73 2.519241 3 C px
131 2.413379 8 H s 45 -2.102894 2 C py
Vector 51 Occ=0.000000D+00 E= 5.687256D-01
MO Center= -6.0D-01, 4.0D-01, 2.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.092593 1 C s 68 7.575759 3 C s
72 -5.884892 3 C s 44 5.399834 2 C px
110 -3.252312 6 H s 111 3.111545 6 H s
39 -3.032511 2 C s 12 2.983713 1 C py
121 -2.290976 7 H s 15 2.261194 1 C px
Vector 52 Occ=0.000000D+00 E= 5.776303D-01
MO Center= -1.0D+00, -2.9D-01, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.119082 2 C s 72 -8.303761 3 C s
10 -6.950478 1 C s 90 3.766869 4 H s
14 -3.032681 1 C s 68 3.036742 3 C s
91 -2.927252 4 H s 13 -2.879888 1 C pz
45 -2.494978 2 C py 131 2.259619 8 H s
Vector 53 Occ=0.000000D+00 E= 5.990526D-01
MO Center= -6.7D-02, -2.1D-02, -4.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.924778 2 C s 39 -12.349712 2 C s
72 -10.483536 3 C s 14 -8.404372 1 C s
10 6.719618 1 C s 44 -4.795535 2 C px
15 -3.777110 1 C px 45 -3.605727 2 C py
11 3.165251 1 C px 35 2.950496 2 C s
Vector 54 Occ=0.000000D+00 E= 6.027256D-01
MO Center= 3.0D-01, 5.7D-02, 3.3D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.250960 2 C s 39 -8.287193 2 C s
72 -6.478372 3 C s 10 5.744840 1 C s
44 -3.018574 2 C px 45 -3.000463 2 C py
40 2.155841 2 C px 121 2.119555 7 H s
111 -2.058615 6 H s 15 -2.037755 1 C px
Vector 55 Occ=0.000000D+00 E= 6.439896D-01
MO Center= 4.2D-01, -2.4D-01, -2.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.958683 1 C s 39 -5.043033 2 C s
43 3.827128 2 C s 72 -3.485123 3 C s
100 -2.522303 5 H s 6 -1.977264 1 C s
14 1.728805 1 C s 13 -1.540965 1 C pz
35 1.546358 2 C s 27 -1.269554 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.775902D-01
MO Center= 1.6D-01, 9.5D-02, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.536276 1 C s 43 -9.110409 2 C s
39 5.822822 2 C s 10 -5.439036 1 C s
44 2.825271 2 C px 72 2.432644 3 C s
15 1.875894 1 C px 6 1.548072 1 C s
40 -1.382213 2 C px 11 -1.306398 1 C px
Vector 57 Occ=0.000000D+00 E= 6.873391D-01
MO Center= 9.4D-01, -2.6D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.492769 1 C s 44 9.977288 2 C px
43 -9.811656 2 C s 73 -9.523884 3 C px
45 7.816339 2 C py 72 6.481814 3 C s
120 -6.224153 7 H s 130 -5.960866 8 H s
121 -5.593422 7 H s 10 5.309396 1 C s
Vector 58 Occ=0.000000D+00 E= 7.009749D-01
MO Center= -6.8D-01, 1.2D-01, -1.9D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.898590 1 C s 43 -13.816631 2 C s
10 -6.557027 1 C s 44 6.446997 2 C px
39 5.067830 2 C s 15 4.719891 1 C px
11 -3.347654 1 C px 40 -3.206100 2 C px
90 -2.969755 4 H s 100 -2.891274 5 H s
Vector 59 Occ=0.000000D+00 E= 7.215357D-01
MO Center= 7.7D-01, -2.0D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.355569 3 C s 43 -18.909092 2 C s
68 -15.262556 3 C s 39 14.214619 2 C s
74 6.361923 3 C py 41 -6.316837 2 C py
70 -6.279456 3 C py 44 -6.174737 2 C px
45 5.834209 2 C py 40 5.240519 2 C px
Vector 60 Occ=0.000000D+00 E= 7.791752D-01
MO Center= 1.7D-01, -1.5D-01, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.351562 2 C px 69 -3.341984 3 C px
39 -2.583976 2 C s 73 2.412513 3 C px
44 -2.228159 2 C px 141 -2.149872 9 H s
131 2.061422 8 H s 139 1.925279 9 H s
121 1.902161 7 H s 41 1.846863 2 C py
Vector 61 Occ=0.000000D+00 E= 8.174128D-01
MO Center= -4.6D-01, 5.0D-01, -1.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.572406 1 C s 68 4.312347 3 C s
41 3.714062 2 C py 43 -3.579495 2 C s
72 -2.735056 3 C s 10 -2.573963 1 C s
45 -2.217712 2 C py 119 -1.760966 7 H s
12 -1.713859 1 C py 121 1.645665 7 H s
Vector 62 Occ=0.000000D+00 E= 8.767847D-01
MO Center= -8.1D-01, 1.4D-01, -6.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.259934 2 C s 14 1.956267 1 C s
72 -1.873208 3 C s 69 -1.769626 3 C px
40 1.545929 2 C px 41 1.395960 2 C py
10 -1.261099 1 C s 70 -0.994231 3 C py
6 0.893263 1 C s 73 0.897278 3 C px
Vector 63 Occ=0.000000D+00 E= 9.168003D-01
MO Center= 1.1D+00, -1.0D+00, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.386484 3 C px 14 2.739695 1 C s
39 2.535352 2 C s 40 -2.030726 2 C px
70 1.964229 3 C py 44 1.853532 2 C px
43 -1.807414 2 C s 139 -1.707886 9 H s
73 -1.691259 3 C px 141 1.556179 9 H s
Vector 64 Occ=0.000000D+00 E= 9.372274D-01
MO Center= -6.2D-02, -1.8D-02, -5.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.553329 2 C s 10 -8.394767 1 C s
40 -4.433512 2 C px 14 3.774143 1 C s
41 -3.774807 2 C py 72 -3.732066 3 C s
11 -3.274585 1 C px 68 -2.931507 3 C s
69 2.738031 3 C px 35 -2.375955 2 C s
Vector 65 Occ=0.000000D+00 E= 9.503305D-01
MO Center= -2.8D-01, 2.2D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.620884 1 C s 68 -2.066152 3 C s
41 -1.724931 2 C py 72 1.435362 3 C s
40 1.234575 2 C px 42 -1.088835 2 C pz
6 -1.081769 1 C s 39 -1.073935 2 C s
27 -0.803719 1 C dyy 86 0.799467 3 C dyz
Vector 66 Occ=0.000000D+00 E= 9.802506D-01
MO Center= 3.1D-01, 1.7D-01, -5.7D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.351621 1 C s 43 -2.955609 2 C s
40 -2.608293 2 C px 68 1.764113 3 C s
10 -1.663894 1 C s 44 1.618662 2 C px
39 1.434416 2 C s 109 1.365714 6 H s
11 -1.341227 1 C px 28 -0.982607 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.012923D+00
MO Center= 7.5D-01, -6.9D-01, 1.5D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.665791 2 C s 10 -2.376547 1 C s
41 -1.804441 2 C py 68 -1.324628 3 C s
71 -1.311574 3 C pz 137 1.211550 8 H pz
42 1.122887 2 C pz 12 1.059438 1 C py
14 1.032645 1 C s 35 -1.017293 2 C s
Vector 68 Occ=0.000000D+00 E= 1.033343D+00
MO Center= -2.5D-02, 5.2D-02, -6.4D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.926906 3 C s 43 -4.939548 2 C s
39 3.564004 2 C s 41 -3.368424 2 C py
40 3.186142 2 C px 68 -2.908838 3 C s
45 2.243377 2 C py 10 1.963343 1 C s
12 1.921489 1 C py 109 -1.540601 6 H s
Vector 69 Occ=0.000000D+00 E= 1.088091D+00
MO Center= -5.2D-01, 7.5D-02, 8.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.346944 2 C s 68 -5.987765 3 C s
14 -5.427495 1 C s 72 -5.181777 3 C s
45 -2.790815 2 C py 35 2.128268 2 C s
70 -2.119422 3 C py 12 -1.766319 1 C py
40 1.708744 2 C px 53 1.497950 2 C dxx
Vector 70 Occ=0.000000D+00 E= 1.112366D+00
MO Center= -1.1D-01, -1.6D-02, 4.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.531868 2 C s 10 -3.865205 1 C s
35 -1.900861 2 C s 86 -1.623062 3 C dyz
41 -1.566020 2 C py 13 -1.479297 1 C pz
6 1.301777 1 C s 25 1.262181 1 C dxy
43 -1.227632 2 C s 64 -1.215350 3 C s
Vector 71 Occ=0.000000D+00 E= 1.141696D+00
MO Center= -3.0D-01, 1.2D-03, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.516877 3 C s 13 2.860094 1 C pz
45 2.453033 2 C py 41 -2.344212 2 C py
40 2.306399 2 C px 10 2.061869 1 C s
14 -1.901851 1 C s 70 -1.834443 3 C py
64 -1.737631 3 C s 43 -1.608026 2 C s
Vector 72 Occ=0.000000D+00 E= 1.167414D+00
MO Center= -4.8D-01, 8.7D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.693860 1 C s 43 -5.014955 2 C s
41 2.943083 2 C py 12 -2.876796 1 C py
13 2.588502 1 C pz 44 2.476010 2 C px
89 -1.970185 4 H s 70 1.926615 3 C py
35 -1.650819 2 C s 64 1.650131 3 C s
Vector 73 Occ=0.000000D+00 E= 1.180930D+00
MO Center= -2.8D-01, 7.4D-02, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.326325 3 C s 10 5.202461 1 C s
43 -4.176718 2 C s 39 -3.486909 2 C s
72 3.051289 3 C s 40 2.962349 2 C px
64 -2.572388 3 C s 12 -2.391459 1 C py
14 1.945697 1 C s 45 1.753289 2 C py
Vector 74 Occ=0.000000D+00 E= 1.204427D+00
MO Center= -9.1D-01, 1.9D-01, -9.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.665810 1 C s 68 -5.279831 3 C s
11 4.346198 1 C px 72 4.271987 3 C s
43 -4.110501 2 C s 64 3.291673 3 C s
35 -3.168593 2 C s 56 -2.716195 2 C dyy
82 2.332518 3 C dxx 85 2.186593 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.226376D+00
MO Center= 1.2D-01, 4.7D-02, -3.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.259047 3 C s 10 -4.745937 1 C s
43 -3.510978 2 C s 69 -2.240640 3 C px
6 2.055217 1 C s 29 1.895454 1 C dzz
41 1.842382 2 C py 70 1.667449 3 C py
140 1.527423 9 H s 100 1.459647 5 H s
Vector 76 Occ=0.000000D+00 E= 1.288898D+00
MO Center= 5.2D-01, 5.3D-03, 8.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.647276 3 C s 53 -1.606436 2 C dxx
83 -1.604607 3 C dxy 130 -1.527185 8 H s
35 -1.378832 2 C s 85 -1.353685 3 C dyy
129 1.320107 8 H s 11 1.251983 1 C px
10 1.100896 1 C s 72 -1.078251 3 C s
Vector 77 Occ=0.000000D+00 E= 1.308483D+00
MO Center= -2.2D-01, -3.0D-02, -7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.431110 3 C s 10 -10.540942 1 C s
72 -9.664843 3 C s 43 7.269423 2 C s
40 -6.180756 2 C px 70 4.666136 3 C py
39 -4.418376 2 C s 41 3.764857 2 C py
11 -3.327029 1 C px 29 2.519777 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.324478D+00
MO Center= -3.2D-01, 3.6D-01, 2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.226797 1 C s 40 4.488669 2 C px
68 -2.358329 3 C s 27 -1.858301 1 C dyy
14 -1.832486 1 C s 70 -1.811717 3 C py
39 -1.789330 2 C s 41 -1.527790 2 C py
6 -1.318804 1 C s 57 -1.275917 2 C dyz
Vector 79 Occ=0.000000D+00 E= 1.365027D+00
MO Center= -3.6D-01, 3.1D-01, 6.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.911884 2 C s 43 -3.687256 2 C s
10 -3.251212 1 C s 68 2.451785 3 C s
72 2.153720 3 C s 57 -2.033814 2 C dyz
82 -1.938983 3 C dxx 64 -1.851697 3 C s
110 1.804772 6 H s 40 -1.525856 2 C px
Vector 80 Occ=0.000000D+00 E= 1.388036D+00
MO Center= -1.4D-01, 1.6D-01, -3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.746498 2 C s 43 -13.052158 2 C s
72 9.749510 3 C s 68 -9.371508 3 C s
41 -3.840822 2 C py 35 -3.454227 2 C s
58 -3.026268 2 C dzz 24 -2.885087 1 C dxx
70 -2.694331 3 C py 6 -2.659998 1 C s
Vector 81 Occ=0.000000D+00 E= 1.398296D+00
MO Center= -6.0D-01, 2.1D-01, -2.5D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.680985 3 C s 43 -4.751100 2 C s
68 -2.915723 3 C s 45 2.384656 2 C py
13 2.247631 1 C pz 27 2.134484 1 C dyy
6 1.987888 1 C s 40 1.824138 2 C px
24 1.773607 1 C dxx 83 1.718421 3 C dxy
Vector 82 Occ=0.000000D+00 E= 1.421869D+00
MO Center= 3.6D-01, 6.0D-02, -9.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.361460 2 C s 43 -6.972135 2 C s
72 5.485820 3 C s 10 -3.661043 1 C s
109 -2.330559 6 H s 12 1.989173 1 C py
129 1.988308 8 H s 140 -1.927582 9 H s
83 -1.851711 3 C dxy 139 -1.818860 9 H s
Vector 83 Occ=0.000000D+00 E= 1.441544D+00
MO Center= -7.6D-01, 2.1D-01, 4.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.108043 1 C s 39 -5.068772 2 C s
68 4.185559 3 C s 28 -3.993675 1 C dyz
72 -3.490543 3 C s 43 2.902816 2 C s
99 2.804165 5 H s 89 -2.697430 4 H s
6 -2.611026 1 C s 29 -2.530935 1 C dzz
Vector 84 Occ=0.000000D+00 E= 1.450537D+00
MO Center= 4.3D-02, 1.1D-01, 1.6D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.669182 2 C s 10 -5.119732 1 C s
41 -3.764230 2 C py 44 -3.589854 2 C px
68 -3.228648 3 C s 29 3.209662 1 C dzz
43 -2.799676 2 C s 69 2.804424 3 C px
74 2.672634 3 C py 70 -2.532864 3 C py
Vector 85 Occ=0.000000D+00 E= 1.481912D+00
MO Center= 4.5D-01, -3.1D-01, 3.6D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.382283 3 C s 10 9.260864 1 C s
39 -8.061894 2 C s 72 -6.246325 3 C s
85 -4.689085 3 C dyy 64 -4.313948 3 C s
35 3.866285 2 C s 6 -3.656695 1 C s
82 -3.184145 3 C dxx 43 3.099665 2 C s
Vector 86 Occ=0.000000D+00 E= 1.507915D+00
MO Center= 4.7D-01, -9.0D-01, 1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.700054 1 C s 68 7.906090 3 C s
44 5.784057 2 C px 43 -4.273617 2 C s
39 -4.222957 2 C s 130 -3.801531 8 H s
73 -2.786471 3 C px 129 -2.789772 8 H s
121 -2.650120 7 H s 74 -2.600325 3 C py
Vector 87 Occ=0.000000D+00 E= 1.518770D+00
MO Center= -6.3D-03, 8.7D-02, -1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.868907 2 C s 26 3.138942 1 C dxz
99 -3.104916 5 H s 14 2.441892 1 C s
55 2.307953 2 C dxz 107 -1.900384 5 H pz
43 -1.864234 2 C s 68 -1.822105 3 C s
120 -1.616023 7 H s 13 -1.598092 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.532433D+00
MO Center= -9.6D-02, 1.8D-01, 7.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.360186 2 C s 14 11.642643 1 C s
39 8.627338 2 C s 10 6.450685 1 C s
72 5.267343 3 C s 44 5.195498 2 C px
73 -4.066055 3 C px 45 3.775615 2 C py
120 -3.089396 7 H s 68 -2.557124 3 C s
Vector 89 Occ=0.000000D+00 E= 1.545664D+00
MO Center= -2.9D-01, -1.4D-01, -3.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.176743 1 C s 39 -4.915297 2 C s
14 4.763989 1 C s 73 2.641294 3 C px
90 -2.585622 4 H s 100 -2.464270 5 H s
83 -2.442057 3 C dxy 45 -2.307345 2 C py
70 2.174656 3 C py 120 2.113761 7 H s
Vector 90 Occ=0.000000D+00 E= 1.599248D+00
MO Center= -4.4D-01, 5.9D-02, -6.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.030524 1 C s 10 -5.828832 1 C s
14 5.534688 1 C s 39 5.195369 2 C s
27 4.249573 1 C dyy 109 -4.055899 6 H s
68 -3.487998 3 C s 29 3.365080 1 C dzz
139 2.958960 9 H s 24 2.729648 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.703228D+00
MO Center= -3.5D-01, 3.8D-01, -1.4D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.450784 1 C s 54 4.810151 2 C dxy
10 -4.444625 1 C s 6 4.105663 1 C s
25 3.880638 1 C dxy 68 3.670921 3 C s
27 3.426847 1 C dyy 72 -3.212546 3 C s
89 -3.132011 4 H s 56 -2.752315 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.878521D+00
MO Center= 1.8D-01, -7.4D-02, -1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.292179 7 H s 56 -7.475098 2 C dyy
82 6.807628 3 C dxx 139 -6.576132 9 H s
54 -6.147336 2 C dxy 10 -5.205701 1 C s
35 -4.344741 2 C s 39 4.006615 2 C s
68 -3.078427 3 C s 64 3.060891 3 C s
Vector 93 Occ=0.000000D+00 E= 1.975875D+00
MO Center= 4.6D-01, -3.8D-02, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.633376 2 C dxx 64 -6.433330 3 C s
129 6.439177 8 H s 43 6.022660 2 C s
85 -5.935076 3 C dyy 6 -5.605883 1 C s
10 5.323533 1 C s 14 -5.233198 1 C s
82 -5.217974 3 C dxx 35 4.705626 2 C s
Vector 94 Occ=0.000000D+00 E= 2.629739D+00
MO Center= -9.0D-01, 2.1D-01, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.301254 2 C s 109 -3.096478 6 H s
89 2.692650 4 H s 72 -2.365493 3 C s
12 2.053922 1 C py 119 1.876120 7 H s
68 -1.734807 3 C s 139 -1.643459 9 H s
10 -1.551688 1 C s 14 -1.524724 1 C s
Vector 95 Occ=0.000000D+00 E= 2.640556D+00
MO Center= -1.1D+00, 2.7D-01, -2.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.466823 2 C s 72 -4.313087 3 C s
39 -3.886572 2 C s 99 2.636378 5 H s
68 2.226725 3 C s 109 -1.904869 6 H s
89 -1.792795 4 H s 13 1.774147 1 C pz
17 -1.368171 1 C pz 56 1.274492 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.741341D+00
MO Center= 4.3D-01, -2.5D-01, 1.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.994494 7 H s 129 -3.836306 8 H s
10 -2.752955 1 C s 39 2.372342 2 C s
14 2.264004 1 C s 35 -2.014146 2 C s
64 1.937427 3 C s 56 -1.826601 2 C dyy
72 -1.428206 3 C s 82 1.407629 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.765971D+00
MO Center= 4.3D-01, 2.9D-02, 7.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.438501 2 C s 109 -1.375726 6 H s
14 -1.288263 1 C s 38 1.153913 2 C pz
67 1.019183 3 C pz 34 -0.923534 2 C pz
68 -0.872602 3 C s 72 -0.871473 3 C s
63 -0.811007 3 C pz 26 -0.805680 1 C dxz
Vector 98 Occ=0.000000D+00 E= 2.826038D+00
MO Center= 1.1D+00, -2.1D-01, 9.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.489632 3 C s 139 4.464799 9 H s
43 -3.857204 2 C s 45 2.530792 2 C py
119 2.524919 7 H s 68 -2.302840 3 C s
39 2.132879 2 C s 41 -2.112634 2 C py
64 -1.957878 3 C s 129 1.873623 8 H s
Vector 99 Occ=0.000000D+00 E= 2.889861D+00
MO Center= 6.0D-01, -3.3D-01, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.505687 4 H s 43 1.452248 2 C s
72 -1.396543 3 C s 38 1.220479 2 C pz
67 -1.183480 3 C pz 139 -1.006813 9 H s
14 -0.873852 1 C s 63 0.860652 3 C pz
34 -0.836971 2 C pz 129 -0.820948 8 H s
Vector 100 Occ=0.000000D+00 E= 2.971149D+00
MO Center= 4.8D-01, -1.3D-01, 6.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.455344 2 C s 69 3.300171 3 C px
41 -3.121280 2 C py 119 2.701220 7 H s
129 2.449539 8 H s 43 -2.211285 2 C s
40 -2.140976 2 C px 68 -2.138893 3 C s
139 -2.111247 9 H s 14 1.745040 1 C s
Vector 101 Occ=0.000000D+00 E= 3.016934D+00
MO Center= -7.9D-01, 6.0D-02, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.260358 1 C s 6 -4.495612 1 C s
99 4.506787 5 H s 109 4.319380 6 H s
89 3.950429 4 H s 64 -3.758090 3 C s
129 3.574464 8 H s 43 -3.157051 2 C s
139 2.790028 9 H s 35 2.587192 2 C s
Vector 102 Occ=0.000000D+00 E= 3.101103D+00
MO Center= -7.4D-03, -3.9D-02, 7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.226375 4 H s 12 1.440888 1 C py
64 -1.040705 3 C s 119 -1.031248 7 H s
129 1.014972 8 H s 82 -1.005033 3 C dxx
139 0.998297 9 H s 51 -0.957251 2 C dyz
35 0.913443 2 C s 54 0.804577 2 C dxy
Vector 103 Occ=0.000000D+00 E= 3.151841D+00
MO Center= -4.6D-02, -1.0D-01, -2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.499162 1 C s 43 2.249861 2 C s
39 -1.860322 2 C s 72 -1.842710 3 C s
40 1.730070 2 C px 119 -1.441243 7 H s
85 -1.335667 3 C dyy 35 1.246772 2 C s
109 -1.140664 6 H s 70 -1.129013 3 C py
Vector 104 Occ=0.000000D+00 E= 3.160629D+00
MO Center= -1.6D-01, 6.1D-02, -5.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.622628 1 C s 53 1.875513 2 C dxx
119 -1.728017 7 H s 35 1.622897 2 C s
99 -1.556284 5 H s 40 1.472923 2 C px
85 -1.442516 3 C dyy 70 -1.374713 3 C py
72 1.196810 3 C s 43 -1.094315 2 C s
Vector 105 Occ=0.000000D+00 E= 3.167242D+00
MO Center= 5.3D-01, -4.0D-01, 7.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.932077 5 H s 26 -1.152221 1 C dxz
13 1.143091 1 C pz 80 -1.064965 3 C dyz
78 -0.838368 3 C dxz 49 -0.812910 2 C dxz
72 0.805312 3 C s 43 -0.731782 2 C s
9 0.704610 1 C pz 139 0.686351 9 H s
Vector 106 Occ=0.000000D+00 E= 3.192234D+00
MO Center= 2.1D-01, 1.6D-02, 6.5D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.862808 3 C s 119 -2.376776 7 H s
64 -2.361741 3 C s 10 2.271763 1 C s
139 1.884768 9 H s 40 1.682103 2 C px
69 -1.599239 3 C px 82 -1.520966 3 C dxx
109 -1.519509 6 H s 53 1.310207 2 C dxx
Vector 107 Occ=0.000000D+00 E= 3.223059D+00
MO Center= -4.5D-01, 2.8D-02, -2.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.048428 3 C s 89 1.785929 4 H s
25 -1.315286 1 C dxy 83 -1.051539 3 C dxy
28 1.038259 1 C dyz 41 1.038910 2 C py
43 -1.037103 2 C s 14 0.943402 1 C s
26 0.918370 1 C dxz 57 -0.894486 2 C dyz
Vector 108 Occ=0.000000D+00 E= 3.297207D+00
MO Center= 5.6D-03, 5.5D-02, -3.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.888237 2 C px 10 1.613239 1 C s
68 1.526464 3 C s 119 -1.410449 7 H s
69 -1.397497 3 C px 83 -1.231358 3 C dxy
43 -1.184996 2 C s 41 0.993042 2 C py
85 -0.913662 3 C dyy 11 0.861237 1 C px
Vector 109 Occ=0.000000D+00 E= 3.376399D+00
MO Center= 4.3D-01, 2.7D-01, 1.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.862156 1 C s 39 -2.789568 2 C s
40 2.557742 2 C px 85 -1.869076 3 C dyy
129 1.759790 8 H s 53 1.602604 2 C dxx
35 1.520610 2 C s 120 -1.522937 7 H s
45 1.378866 2 C py 64 -1.303868 3 C s
Vector 110 Occ=0.000000D+00 E= 3.409450D+00
MO Center= -6.3D-02, -1.4D-01, 3.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.320434 1 C s 72 4.434964 3 C s
40 3.770162 2 C px 43 -3.455655 2 C s
68 -2.497401 3 C s 11 2.350461 1 C px
70 -1.545004 3 C py 45 1.469074 2 C py
6 -1.425114 1 C s 27 -1.379864 1 C dyy
Vector 111 Occ=0.000000D+00 E= 3.423718D+00
MO Center= 9.4D-02, 8.5D-03, -2.7D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.503996 3 C s 72 -3.608453 3 C s
10 -3.468002 1 C s 43 2.201877 2 C s
44 1.977698 2 C px 11 -1.893312 1 C px
41 1.848191 2 C py 6 1.724763 1 C s
40 -1.672764 2 C px 109 -1.602526 6 H s
Vector 112 Occ=0.000000D+00 E= 3.499917D+00
MO Center= -2.0D-01, -3.6D-02, 8.1D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.895236 9 H s 64 -1.796514 3 C s
39 1.767974 2 C s 68 -1.747789 3 C s
82 -1.601592 3 C dxx 65 -1.581099 3 C px
25 1.515343 1 C dxy 41 -1.494856 2 C py
145 -1.496265 9 H px 89 -1.141623 4 H s
Vector 113 Occ=0.000000D+00 E= 3.524261D+00
MO Center= -3.7D-01, 1.5D-01, -4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.265615 4 H s 109 2.067045 6 H s
72 -2.034949 3 C s 13 -1.859439 1 C pz
43 1.839836 2 C s 27 -1.789660 1 C dyy
129 -1.775287 8 H s 9 -1.607033 1 C pz
6 -1.529142 1 C s 64 1.329924 3 C s
Vector 114 Occ=0.000000D+00 E= 3.564077D+00
MO Center= -4.4D-01, 1.5D-01, -8.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.268486 3 C s 89 -2.131535 4 H s
9 2.082149 1 C pz 39 -1.981042 2 C s
99 1.955183 5 H s 26 -1.625500 1 C dxz
12 -1.193618 1 C py 41 1.138201 2 C py
28 -1.106238 1 C dyz 107 1.056539 5 H pz
Vector 115 Occ=0.000000D+00 E= 3.598165D+00
MO Center= 9.1D-02, -9.4D-02, -7.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.715421 5 H s 39 2.572115 2 C s
43 -2.237986 2 C s 129 -2.126448 8 H s
66 -1.987218 3 C py 119 -1.780865 7 H s
9 1.600672 1 C pz 83 1.478164 3 C dxy
35 1.467300 2 C s 29 -1.375422 1 C dzz
Vector 116 Occ=0.000000D+00 E= 3.632150D+00
MO Center= -6.1D-01, 2.7D-01, -1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.222260 6 H s 8 -2.739946 1 C py
12 -2.567653 1 C py 28 -2.288456 1 C dyz
14 2.195726 1 C s 89 -2.187607 4 H s
44 1.423750 2 C px 39 1.402342 2 C s
72 -1.272744 3 C s 82 1.167993 3 C dxx
Vector 117 Occ=0.000000D+00 E= 3.661432D+00
MO Center= -8.4D-02, 1.9D-02, -2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.515695 8 H s 64 4.212873 3 C s
85 3.682011 3 C dyy 53 -3.652402 2 C dxx
43 3.538359 2 C s 119 3.309047 7 H s
14 -3.289359 1 C s 39 -3.204489 2 C s
139 -2.765004 9 H s 82 2.643525 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.672569D+00
MO Center= 3.0D-01, -8.6D-02, 4.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.281919 3 C s 139 -2.013995 9 H s
82 1.904683 3 C dxx 89 -1.783748 4 H s
39 -1.673003 2 C s 129 -1.642739 8 H s
43 1.556332 2 C s 85 1.422970 3 C dyy
57 1.256447 2 C dyz 53 -1.149630 2 C dxx
Vector 119 Occ=0.000000D+00 E= 3.731166D+00
MO Center= -2.7D-01, 1.8D-01, 2.7D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.091524 2 C dxy 119 -2.909780 7 H s
37 2.045098 2 C py 25 1.817619 1 C dxy
28 1.489392 1 C dyz 72 -1.270273 3 C s
43 1.247473 2 C s 56 1.230941 2 C dyy
139 -1.191930 9 H s 109 1.092228 6 H s
Vector 120 Occ=0.000000D+00 E= 3.775894D+00
MO Center= 1.8D-01, -8.2D-02, -8.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.868262 2 C dxy 68 3.043589 3 C s
83 -2.870464 3 C dxy 41 2.583329 2 C py
139 2.483547 9 H s 39 -2.352808 2 C s
70 2.289009 3 C py 14 2.249527 1 C s
119 -2.109549 7 H s 37 2.098116 2 C py
Vector 121 Occ=0.000000D+00 E= 3.810108D+00
MO Center= -5.9D-01, 1.7D-01, -5.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.048219 7 H s 56 3.009516 2 C dyy
43 2.795487 2 C s 14 -2.086913 1 C s
129 -1.978947 8 H s 35 1.702088 2 C s
72 -1.625428 3 C s 6 1.548883 1 C s
83 1.500658 3 C dxy 39 -1.484063 2 C s
Vector 122 Occ=0.000000D+00 E= 3.835345D+00
MO Center= -2.0D-01, -6.1D-02, 2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.631075 9 H s 82 -3.210724 3 C dxx
119 -2.405052 7 H s 56 2.245607 2 C dyy
65 -1.904505 3 C px 54 1.597110 2 C dxy
64 -1.420732 3 C s 145 -1.301785 9 H px
6 1.172237 1 C s 72 1.086996 3 C s
Vector 123 Occ=0.000000D+00 E= 3.937184D+00
MO Center= 9.7D-01, -2.9D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.051419 2 C s 72 -0.778396 3 C s
55 0.721881 2 C dxz 14 -0.712496 1 C s
134 0.676750 8 H pz 124 0.672588 7 H pz
144 0.628734 9 H pz 137 -0.584407 8 H pz
127 -0.581061 7 H pz 86 -0.521024 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.955729D+00
MO Center= 6.3D-01, -3.0D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.339157 1 C s 10 1.292928 1 C s
68 -1.215274 3 C s 6 -0.833508 1 C s
43 -0.833024 2 C s 56 -0.835151 2 C dyy
65 -0.824350 3 C px 53 0.812088 2 C dxx
143 0.779534 9 H py 39 0.715759 2 C s
Vector 125 Occ=0.000000D+00 E= 3.963773D+00
MO Center= -1.0D+00, -7.5D-02, -2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.425820 2 C s 68 -1.335149 3 C s
39 0.857223 2 C s 72 -0.834800 3 C s
102 0.737758 5 H px 26 -0.663393 1 C dxz
92 -0.656454 4 H px 9 0.597122 1 C pz
105 -0.587209 5 H px 54 -0.574270 2 C dxy
Vector 126 Occ=0.000000D+00 E= 3.996173D+00
MO Center= 1.0D+00, -9.4D-01, 1.7D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.889163 3 C dxz 78 0.876309 3 C dxz
144 -0.745829 9 H pz 134 0.689999 8 H pz
147 0.679028 9 H pz 137 -0.617949 8 H pz
86 -0.578771 3 C dyz 80 0.567811 3 C dyz
72 0.507735 3 C s 54 -0.400760 2 C dxy
Vector 127 Occ=0.000000D+00 E= 4.008304D+00
MO Center= 6.9D-01, 2.2D-01, 6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.110534 3 C s 43 1.035717 2 C s
124 0.849672 7 H pz 127 -0.767576 7 H pz
57 0.746179 2 C dyz 51 -0.677934 2 C dyz
134 -0.534021 8 H pz 144 -0.477061 9 H pz
45 -0.474552 2 C py 147 0.442684 9 H pz
Vector 128 Occ=0.000000D+00 E= 4.045837D+00
MO Center= -6.2D-01, 2.2D-01, -3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.828769 1 C s 39 -2.891091 2 C s
68 1.873207 3 C s 119 1.469516 7 H s
72 -1.450893 3 C s 54 -1.436085 2 C dxy
139 -1.414879 9 H s 43 -1.361132 2 C s
36 -1.321216 2 C px 7 -1.266314 1 C px
Vector 129 Occ=0.000000D+00 E= 4.067767D+00
MO Center= -8.2D-01, 5.0D-01, 5.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.486945 3 C s 43 -3.738430 2 C s
45 2.121520 2 C py 54 -1.721481 2 C dxy
40 1.485562 2 C px 39 1.231964 2 C s
10 1.186795 1 C s 6 -1.174779 1 C s
73 -1.150289 3 C px 82 1.083296 3 C dxx
Vector 130 Occ=0.000000D+00 E= 4.111906D+00
MO Center= -1.2D+00, 5.9D-01, 1.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.945362 1 C pz 14 0.929322 1 C s
39 0.843620 2 C s 119 0.823508 7 H s
56 -0.788643 2 C dyy 35 -0.778823 2 C s
114 0.769273 6 H pz 64 0.684462 3 C s
117 -0.685098 6 H pz 10 -0.674538 1 C s
Vector 131 Occ=0.000000D+00 E= 4.128182D+00
MO Center= -3.9D-01, -2.4D-01, -3.7D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.984394 2 C s 10 -1.407127 1 C s
40 -1.376621 2 C px 56 -1.300993 2 C dyy
35 -1.125475 2 C s 119 1.122469 7 H s
68 -1.073803 3 C s 27 1.037623 1 C dyy
64 1.025292 3 C s 14 0.905341 1 C s
Vector 132 Occ=0.000000D+00 E= 4.162231D+00
MO Center= -3.1D-01, 1.4D-01, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.014016 7 H s 39 1.963213 2 C s
56 -1.971266 2 C dyy 54 -1.566576 2 C dxy
10 -1.470735 1 C s 129 1.288818 8 H s
40 -1.214416 2 C px 85 -1.150241 3 C dyy
83 -1.134571 3 C dxy 12 1.087072 1 C py
Vector 133 Occ=0.000000D+00 E= 4.195884D+00
MO Center= -5.3D-01, 4.5D-01, -7.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.313597 1 C s 68 -2.993272 3 C s
40 1.926009 2 C px 11 1.653651 1 C px
41 -1.469025 2 C py 72 1.180464 3 C s
70 -1.150430 3 C py 54 0.840938 2 C dxy
44 -0.725349 2 C px 95 -0.716255 4 H px
Vector 134 Occ=0.000000D+00 E= 4.245555D+00
MO Center= 1.5D-01, -1.8D-02, -3.6D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.880070 3 C s 39 5.591558 2 C s
72 2.571902 3 C s 41 -2.445705 2 C py
43 -2.414201 2 C s 64 2.325085 3 C s
35 -2.282893 2 C s 53 -2.068630 2 C dxx
119 1.960275 7 H s 70 -1.944723 3 C py
Vector 135 Occ=0.000000D+00 E= 4.437064D+00
MO Center= 1.4D-02, 1.2D-03, -1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.202474 2 C s 139 2.835463 9 H s
14 2.433000 1 C s 68 -2.333282 3 C s
43 -2.240306 2 C s 82 -2.133988 3 C dxx
119 -2.035266 7 H s 129 1.730336 8 H s
54 1.450528 2 C dxy 145 -1.272179 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641770D+00
MO Center= 7.1D-01, -3.5D-01, 9.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.293556 1 C s 43 -3.771067 2 C s
129 -2.389566 8 H s 68 2.263825 3 C s
53 -1.915991 2 C dxx 85 1.921420 3 C dyy
44 1.889674 2 C px 35 -1.769038 2 C s
139 -1.683298 9 H s 6 1.563912 1 C s
Vector 137 Occ=0.000000D+00 E= 4.904805D+00
MO Center= 6.3D-02, 3.3D-01, -5.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.062652 2 C dxx 6 1.899612 1 C s
139 -1.776401 9 H s 10 -1.671811 1 C s
7 1.659064 1 C px 24 1.569152 1 C dxx
36 1.448079 2 C px 64 1.331364 3 C s
82 1.328775 3 C dxx 35 -1.264222 2 C s
Vector 138 Occ=0.000000D+00 E= 5.058500D+00
MO Center= -6.6D-01, -2.4D-01, -6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.489636 2 C px 14 1.162956 1 C s
72 -1.072293 3 C s 9 1.044316 1 C pz
74 -0.913289 3 C py 89 -0.809174 4 H s
73 -0.786274 3 C px 130 -0.769259 8 H s
99 0.732881 5 H s 20 -0.725052 1 C dxz
Vector 139 Occ=0.000000D+00 E= 5.078515D+00
MO Center= -6.2D-01, 7.8D-02, -2.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.921475 2 C s 72 -2.363781 3 C s
73 1.297010 3 C px 119 1.296758 7 H s
45 -1.106465 2 C py 14 -1.030256 1 C s
9 0.959482 1 C pz 109 -0.938135 6 H s
39 -0.920926 2 C s 66 -0.855497 3 C py
Vector 140 Occ=0.000000D+00 E= 5.147744D+00
MO Center= -6.5D-01, 4.7D-02, 1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.726645 2 C dxy 119 -1.803874 7 H s
8 1.393101 1 C py 66 1.389709 3 C py
82 -1.159662 3 C dxx 44 1.145146 2 C px
139 1.127832 9 H s 14 1.004213 1 C s
37 0.984717 2 C py 56 0.868415 2 C dyy
Vector 141 Occ=0.000000D+00 E= 5.192215D+00
MO Center= 9.1D-01, -6.1D-03, 9.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.324870 2 C py 66 2.031196 3 C py
83 -1.913626 3 C dxy 43 -1.901031 2 C s
65 -1.823643 3 C px 35 -1.541269 2 C s
39 1.366714 2 C s 56 -1.358013 2 C dyy
48 1.271535 2 C dxy 54 1.262361 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651462D+00
MO Center= 6.9D-01, -2.0D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.346363 3 C s 39 4.638157 2 C s
35 4.473372 2 C s 43 -4.386979 2 C s
68 3.429456 3 C s 14 2.746442 1 C s
76 -2.283194 3 C dxx 79 -2.256497 3 C dyy
81 -2.261234 3 C dzz 47 -2.228915 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811438D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.027809 1 C s 6 6.605107 1 C s
21 -3.155940 1 C dyy 23 -3.164005 1 C dzz
18 -3.123592 1 C dxx 27 -2.516238 1 C dyy
29 -2.419187 1 C dzz 24 -2.400352 1 C dxx
43 -2.312490 2 C s 2 -1.790619 1 C s
Vector 144 Occ=0.000000D+00 E= 8.951141D+00
MO Center= 6.2D-01, -1.5D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.811078 2 C s 68 -5.914596 3 C s
35 4.377641 2 C s 64 -4.279188 3 C s
72 3.369784 3 C s 43 -3.328099 2 C s
10 -2.446759 1 C s 50 -2.306883 2 C dyy
52 -2.296056 2 C dzz 47 -2.262562 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463338D+01
MO Center= 6.7D-01, -2.4D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.179113 2 C s 39 5.026404 2 C s
64 4.968149 3 C s 68 4.604395 3 C s
35 3.523385 2 C s 14 3.262150 1 C s
60 -3.267781 3 C s 31 -2.889279 2 C s
53 -2.033439 2 C dxx 56 -2.008816 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531121D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.559565 1 C s 6 5.780681 1 C s
2 -4.443075 1 C s 27 -2.806089 1 C dyy
23 -2.727311 1 C dzz 21 -2.707228 1 C dyy
18 -2.671988 1 C dxx 39 -2.684807 2 C s
24 -2.650324 1 C dxx 29 -2.603510 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561938D+01
MO Center= 6.4D-01, -1.4D-01, 7.5D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.170291 2 C s 68 -6.914219 3 C s
43 -4.915806 2 C s 72 4.513011 3 C s
35 4.177188 2 C s 64 -3.775105 3 C s
31 -3.391931 2 C s 60 3.064851 3 C s
53 -2.438116 2 C dxx 58 -2.315725 2 C dzz
center of mass
--------------
x = 0.05160578 y = -0.00187917 z = 0.00547717
moments of inertia (a.u.)
------------------
69.426330795554 59.470931278989 -19.419558459608
59.470931278989 165.177043277198 9.806808683124
-19.419558459608 9.806808683124 218.235249290855
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.141739 -0.070869 -0.070869 0.000000
1 0 1 0 0.073263 0.036632 0.036632 0.000000
1 0 0 1 -0.028764 -0.014382 -0.014382 0.000000
2 2 0 0 -14.617835 -58.025431 -58.025431 101.433028
2 1 1 0 0.048954 17.735701 17.735701 -35.422447
2 1 0 1 0.199043 -6.001834 -6.001834 12.202711
2 0 2 0 -14.237939 -28.816806 -28.816806 43.395672
2 0 1 1 -0.112474 3.018016 3.018016 -6.148506
2 0 0 2 -16.371887 -11.768194 -11.768194 7.164501
Task times cpu: 17.5s wall: 17.9s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17393467 0.38294200 -0.14308846
2 C 6.0000 0.31647033 0.35298100 0.00611354
3 C 6.0000 1.05031633 -0.74316200 0.15771454
4 H 1.0000 -1.63904767 -0.46745600 0.36066254
5 H 1.0000 -1.46025767 0.31746500 -1.19598046
6 H 1.0000 -1.59878567 1.29864400 0.26737054
7 H 1.0000 0.81594733 1.31715900 -0.00470346
8 H 1.0000 0.60053333 -1.72854600 0.17701554
9 H 1.0000 2.12449833 -0.69383200 0.27119754
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8666412108
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 28.41780
24 Torsion 3 2 1 5 -90.00216
25 Torsion 3 2 1 6 149.48323
26 Torsion 4 1 2 7 -151.02417
27 Torsion 5 1 2 7 90.55587
28 Torsion 6 1 2 7 -29.95873
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17393467 0.38294200 -0.14308846
C 0.31647033 0.35298100 0.00611354
C 1.05031633 -0.74316200 0.15771454
H -1.63904767 -0.46745600 0.36066254
H -1.46025767 0.31746500 -1.19598046
H -1.59878567 1.29864400 0.26737054
H 0.81594733 1.31715900 -0.00470346
H 0.60053333 -1.72854600 0.17701554
H 2.12449833 -0.69383200 0.27119754
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 745.0
Time prior to 1st pass: 745.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9498976478 -1.89D+02 3.91D-04 8.10D-03 749.5
d= 0,ls=0.0,diis 2 -117.9514190316 -1.52D-03 5.69D-05 5.47D-05 754.0
d= 0,ls=0.0,diis 3 -117.9514348376 -1.58D-05 1.22D-05 1.94D-06 758.2
d= 0,ls=0.0,diis 4 -117.9514346836 1.54D-07 6.07D-06 3.45D-06 762.3
Total DFT energy = -117.951434683606
One electron energy = -297.152210697398
Coulomb energy = 126.843522741723
Exchange-Corr. energy = -18.509387938694
Nuclear repulsion energy = 70.866641210763
Numeric. integr. density = 24.000000315569
Total iterative time = 17.4s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017878D+01
MO Center= 3.2D-01, 3.5D-01, 6.2D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452882 2 C s
39 0.068656 2 C s 43 -0.050483 2 C s
35 0.030003 2 C s 72 0.027952 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016913D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452974 1 C s
10 0.058155 1 C s 6 0.035424 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016277D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452954 3 C s
68 0.058249 3 C s 64 0.036730 3 C s
Vector 4 Occ=2.000000D+00 E=-7.909594D-01
MO Center= 7.9D-02, 6.1D-02, 3.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343794 2 C s 64 0.256532 3 C s
6 0.253627 1 C s 39 0.137893 2 C s
31 -0.128622 2 C s 68 0.097995 3 C s
60 -0.096667 3 C s 2 -0.093495 1 C s
30 -0.086619 2 C s 10 0.081349 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895864D-01
MO Center= -2.6D-01, 6.7D-03, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341474 1 C s 64 -0.307463 3 C s
10 0.149800 1 C s 2 -0.126130 1 C s
68 -0.116944 3 C s 36 -0.111873 2 C px
60 0.110525 3 C s 109 0.086199 6 H s
1 -0.084153 1 C s 32 -0.080149 2 C px
Vector 6 Occ=2.000000D+00 E=-5.576382D-01
MO Center= 3.8D-01, -7.5D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301252 2 C s 64 -0.233017 3 C s
119 0.139422 7 H s 39 0.133616 2 C s
6 -0.129183 1 C s 129 -0.116352 8 H s
66 0.114995 3 C py 118 0.114467 7 H s
68 -0.110009 3 C s 31 -0.101763 2 C s
Vector 7 Occ=2.000000D+00 E=-4.710566D-01
MO Center= 4.6D-01, -2.5D-02, 8.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204795 3 C px 139 0.172874 9 H s
37 0.160523 2 C py 61 0.151201 3 C px
8 0.124809 1 C py 138 0.125131 9 H s
119 0.121629 7 H s 33 0.118572 2 C py
109 0.112081 6 H s 69 0.097577 3 C px
Vector 8 Occ=2.000000D+00 E=-4.276457D-01
MO Center= -3.2D-03, -3.3D-01, 2.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222131 3 C py 129 -0.181483 8 H s
36 0.173023 2 C px 62 0.163280 3 C py
7 -0.152243 1 C px 128 -0.124672 8 H s
32 0.121426 2 C px 37 -0.119147 2 C py
8 -0.117468 1 C py 70 0.113618 3 C py
Vector 9 Occ=2.000000D+00 E=-4.175116D-01
MO Center= -1.1D+00, 3.3D-01, -3.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.271105 1 C pz 99 -0.215366 5 H s
5 0.193431 1 C pz 13 0.165113 1 C pz
98 -0.151815 5 H s 89 0.124983 4 H s
109 0.115740 6 H s 38 0.110315 2 C pz
100 -0.092450 5 H s 88 0.087029 4 H s
Vector 10 Occ=2.000000D+00 E=-3.766688D-01
MO Center= -5.4D-01, 2.4D-01, 7.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.222590 1 C py 109 0.188539 6 H s
4 0.159764 1 C py 65 -0.154941 3 C px
89 -0.153296 4 H s 12 0.148611 1 C py
108 0.136031 6 H s 37 -0.127943 2 C py
139 -0.119999 9 H s 61 -0.113252 3 C px
Vector 11 Occ=2.000000D+00 E=-3.490123D-01
MO Center= 3.2D-01, -2.7D-02, 5.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.180843 7 H s 7 0.174239 1 C px
36 -0.167642 2 C px 129 -0.144403 8 H s
139 0.135439 9 H s 118 -0.132288 7 H s
37 -0.130889 2 C py 3 0.120303 1 C px
65 0.117459 3 C px 32 -0.115249 2 C px
Vector 12 Occ=2.000000D+00 E=-2.621411D-01
MO Center= 5.3D-01, -2.0D-01, 3.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274387 3 C pz 38 0.252907 2 C pz
71 0.234957 3 C pz 42 0.212251 2 C pz
63 0.182945 3 C pz 34 0.167539 2 C pz
99 0.107458 5 H s 100 0.095757 5 H s
9 -0.082747 1 C pz 98 0.069852 5 H s
Vector 13 Occ=0.000000D+00 E=-4.522546D-03
MO Center= -6.0D-01, 4.5D-01, -1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.876072 1 C s 43 -3.664714 2 C s
72 2.524657 3 C s 44 1.742193 2 C px
121 -1.522656 7 H s 45 1.173530 2 C py
131 -1.085093 8 H s 101 -1.040276 5 H s
111 -1.019243 6 H s 91 -0.927036 4 H s
Vector 14 Occ=0.000000D+00 E=-3.431083D-03
MO Center= 4.6D-01, -3.5D-01, 6.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.068254 3 C s 43 -0.886301 2 C s
75 -0.741553 3 C pz 91 -0.722748 4 H s
46 0.683059 2 C pz 101 0.676515 5 H s
45 0.542978 2 C py 42 0.401010 2 C pz
71 -0.349051 3 C pz 14 0.345794 1 C s
Vector 15 Occ=0.000000D+00 E= 1.530661D-02
MO Center= 4.9D-01, 4.2D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.133225 1 C s 121 2.478115 7 H s
72 -2.153275 3 C s 141 1.676025 9 H s
43 -1.458118 2 C s 91 -1.425097 4 H s
45 -1.209250 2 C py 101 -0.930588 5 H s
131 -0.628029 8 H s 111 -0.544202 6 H s
Vector 16 Occ=0.000000D+00 E= 1.738833D-02
MO Center= 4.7D-01, -7.9D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.283450 3 C s 43 -2.634498 2 C s
131 -2.399302 8 H s 111 1.563282 6 H s
141 -1.395358 9 H s 121 1.119659 7 H s
15 0.525469 1 C px 74 -0.449692 3 C py
16 -0.358287 1 C py 44 0.338031 2 C px
Vector 17 Occ=0.000000D+00 E= 3.617013D-02
MO Center= -1.3D+00, 6.9D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.287708 2 C s 72 -5.641966 3 C s
101 -4.065783 5 H s 111 2.758679 6 H s
45 -1.750629 2 C py 17 -1.724802 1 C pz
73 1.670276 3 C px 91 1.564808 4 H s
14 -1.357206 1 C s 46 0.803838 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.544575D-02
MO Center= 8.3D-01, -2.3D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.916745 9 H s 121 -4.974967 7 H s
131 -4.844963 8 H s 43 4.679678 2 C s
73 -3.609649 3 C px 44 3.290245 2 C px
74 -2.886141 3 C py 45 2.102711 2 C py
72 -2.110232 3 C s 111 1.453848 6 H s
Vector 19 Occ=0.000000D+00 E= 5.483894D-02
MO Center= -9.9D-01, -5.8D-01, 6.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.586438 4 H s 131 -3.544247 8 H s
111 -3.366557 6 H s 43 -2.009158 2 C s
141 1.715372 9 H s 16 1.618785 1 C py
73 -1.528416 3 C px 44 1.298665 2 C px
14 1.018297 1 C s 72 0.983555 3 C s
Vector 20 Occ=0.000000D+00 E= 7.981814D-02
MO Center= -7.6D-01, 9.0D-02, 7.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.528285 1 C s 43 -3.300949 2 C s
44 2.924400 2 C px 15 2.876848 1 C px
101 2.592470 5 H s 121 -2.448816 7 H s
17 2.119623 1 C pz 131 -1.927071 8 H s
74 -0.839238 3 C py 10 -0.806783 1 C s
Vector 21 Occ=0.000000D+00 E= 8.855068D-02
MO Center= 1.4D-01, -1.8D-01, -3.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.293101 2 C s 72 -8.570396 3 C s
45 -4.158754 2 C py 14 -3.157945 1 C s
16 2.701601 1 C py 91 2.638020 4 H s
74 -2.047524 3 C py 121 1.846790 7 H s
73 1.835940 3 C px 111 -1.588160 6 H s
Vector 22 Occ=0.000000D+00 E= 8.909338D-02
MO Center= 2.0D-01, -3.9D-01, -6.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.469188 2 C s 72 -16.110820 3 C s
14 -12.255402 1 C s 45 -7.533879 2 C py
121 5.798860 7 H s 73 4.924378 3 C px
15 -3.691424 1 C px 44 -3.541252 2 C px
16 2.999446 1 C py 111 -2.996336 6 H s
Vector 23 Occ=0.000000D+00 E= 1.029207D-01
MO Center= -4.0D-01, 1.0D+00, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.160059 2 C s 14 -13.014103 1 C s
72 -7.497950 3 C s 15 -4.049063 1 C px
73 4.016102 3 C px 45 -3.795110 2 C py
44 -3.749523 2 C px 141 -3.618439 9 H s
131 3.288111 8 H s 121 3.256132 7 H s
Vector 24 Occ=0.000000D+00 E= 1.146614D-01
MO Center= 2.7D-01, 1.3D-01, 2.2D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.780695 1 C s 43 -9.479185 2 C s
44 6.379233 2 C px 72 -3.457793 3 C s
73 -3.151994 3 C px 16 2.808917 1 C py
45 -2.147226 2 C py 15 2.039155 1 C px
141 1.801788 9 H s 68 -1.438058 3 C s
Vector 25 Occ=0.000000D+00 E= 1.229008D-01
MO Center= -8.6D-01, 4.7D-01, -8.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.953056 1 C s 44 3.197627 2 C px
72 3.179020 3 C s 111 -3.179711 6 H s
91 -3.132088 4 H s 141 -2.417925 9 H s
101 -2.351972 5 H s 43 -1.859839 2 C s
39 -1.329109 2 C s 45 1.316141 2 C py
Vector 26 Occ=0.000000D+00 E= 1.375123D-01
MO Center= 3.7D-01, 4.9D-01, 6.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.737960 1 C s 121 5.917213 7 H s
72 -4.324191 3 C s 45 -3.864957 2 C py
43 -3.494106 2 C s 91 -3.000771 4 H s
131 -2.436069 8 H s 141 1.971686 9 H s
74 -1.852478 3 C py 39 1.609477 2 C s
Vector 27 Occ=0.000000D+00 E= 1.383109D-01
MO Center= 3.0D-01, -2.1D-01, -2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.975652 1 C s 72 -14.563739 3 C s
44 12.676379 2 C px 74 -6.868226 3 C py
15 6.677965 1 C px 43 -4.135076 2 C s
131 -3.885756 8 H s 17 3.123437 1 C pz
101 3.043779 5 H s 121 -2.877490 7 H s
Vector 28 Occ=0.000000D+00 E= 1.421224D-01
MO Center= 3.1D-01, -4.3D-01, 4.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.626332 3 C s 14 -9.507990 1 C s
111 4.272860 6 H s 141 -3.881573 9 H s
44 -3.592800 2 C px 131 -2.873435 8 H s
101 -2.701626 5 H s 17 -2.524544 1 C pz
68 -2.241867 3 C s 91 2.051016 4 H s
Vector 29 Occ=0.000000D+00 E= 1.466482D-01
MO Center= 4.4D-01, -9.3D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.827425 1 C s 44 11.756741 2 C px
72 -10.560183 3 C s 74 -7.744122 3 C py
131 -7.436739 8 H s 15 5.457805 1 C px
91 4.866064 4 H s 45 -4.153774 2 C py
46 4.037627 2 C pz 16 3.718579 1 C py
Vector 30 Occ=0.000000D+00 E= 1.594057D-01
MO Center= 6.4D-01, -1.4D-01, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.837757 3 C s 14 -11.472805 1 C s
45 11.284350 2 C py 73 -11.084013 3 C px
141 9.352837 9 H s 121 -8.191398 7 H s
131 -7.058643 8 H s 15 -4.012540 1 C px
101 3.147654 5 H s 10 1.930940 1 C s
Vector 31 Occ=0.000000D+00 E= 1.656828D-01
MO Center= 1.5D-01, 2.8D-02, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.781560 3 C s 43 -38.883338 2 C s
44 -12.160367 2 C px 74 11.424101 3 C py
45 10.147569 2 C py 14 -6.948201 1 C s
101 5.350671 5 H s 91 -5.116376 4 H s
17 4.346226 1 C pz 131 3.663053 8 H s
Vector 32 Occ=0.000000D+00 E= 1.820466D-01
MO Center= -1.0D+00, 3.4D-01, 4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.801490 3 C s 45 5.375485 2 C py
91 -4.878411 4 H s 121 -4.265196 7 H s
131 3.892811 8 H s 43 -3.726220 2 C s
111 3.462820 6 H s 74 3.163718 3 C py
16 -2.951221 1 C py 110 -2.305720 6 H s
Vector 33 Occ=0.000000D+00 E= 2.073056D-01
MO Center= -1.2D-01, -3.2D-01, 1.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.930884 3 C s 14 22.119888 1 C s
44 13.479453 2 C px 45 -7.831464 2 C py
74 -7.538545 3 C py 15 6.821629 1 C px
68 3.521338 3 C s 43 3.059262 2 C s
130 -2.654704 8 H s 73 2.598006 3 C px
Vector 34 Occ=0.000000D+00 E= 2.128599D-01
MO Center= -7.0D-02, 4.9D-01, -3.2D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.721695 2 C s 72 -5.391494 3 C s
73 4.815054 3 C px 141 -3.410391 9 H s
14 3.327731 1 C s 120 -2.973108 7 H s
130 1.981972 8 H s 131 1.939026 8 H s
39 1.926222 2 C s 110 1.934428 6 H s
Vector 35 Occ=0.000000D+00 E= 2.173688D-01
MO Center= 4.1D-01, -1.3D-01, -1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.793365 2 C s 72 -47.253047 3 C s
14 -30.707171 1 C s 45 -15.464789 2 C py
15 -7.693623 1 C px 73 7.386930 3 C px
74 -6.180611 3 C py 44 -6.007960 2 C px
121 5.895606 7 H s 39 -3.723342 2 C s
Vector 36 Occ=0.000000D+00 E= 2.577883D-01
MO Center= -4.0D-01, 2.3D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.232484 1 C s 44 15.610696 2 C px
43 -10.973349 2 C s 72 -9.885778 3 C s
15 7.597343 1 C px 74 -6.489160 3 C py
121 -6.060120 7 H s 73 -5.396064 3 C px
131 -5.404644 8 H s 141 4.884434 9 H s
Vector 37 Occ=0.000000D+00 E= 2.864780D-01
MO Center= -1.1D+00, 2.7D-01, -5.8D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.819820 1 C s 72 -8.287124 3 C s
10 8.221835 1 C s 43 -7.599510 2 C s
73 7.134122 3 C px 45 -6.763750 2 C py
39 -5.943015 2 C s 121 5.328184 7 H s
100 -5.265778 5 H s 141 -4.954878 9 H s
Vector 38 Occ=0.000000D+00 E= 3.464670D-01
MO Center= 2.9D-01, -1.5D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.181056 1 C s 43 -14.677789 2 C s
44 13.796456 2 C px 73 -12.070467 3 C px
45 9.633439 2 C py 72 7.846393 3 C s
131 -7.506573 8 H s 121 -7.335707 7 H s
141 7.011735 9 H s 74 -6.661752 3 C py
Vector 39 Occ=0.000000D+00 E= 3.657310D-01
MO Center= 3.7D-01, -4.5D-01, 1.5D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.204314 3 C s 68 -9.119640 3 C s
39 7.924249 2 C s 14 -7.133601 1 C s
44 -6.313745 2 C px 43 -5.964170 2 C s
74 4.980805 3 C py 41 -4.295171 2 C py
70 -3.943961 3 C py 45 3.448661 2 C py
Vector 40 Occ=0.000000D+00 E= 4.074853D-01
MO Center= 9.5D-02, 8.2D-02, -8.9D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.315681 2 C s 72 -8.041672 3 C s
68 -6.110616 3 C s 45 -5.337171 2 C py
14 -4.605409 1 C s 121 2.854839 7 H s
64 2.332433 3 C s 73 2.031716 3 C px
44 -1.922237 2 C px 15 -1.814961 1 C px
Vector 41 Occ=0.000000D+00 E= 4.298631D-01
MO Center= -3.2D-01, 1.4D-01, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.524881 2 C s 14 -8.436395 1 C s
39 -5.525779 2 C s 73 -4.383402 3 C px
10 -3.772801 1 C s 141 3.750566 9 H s
121 -2.593201 7 H s 130 -2.535908 8 H s
35 2.517286 2 C s 131 -2.261048 8 H s
Vector 42 Occ=0.000000D+00 E= 4.391847D-01
MO Center= 3.5D-02, 2.0D-01, -2.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.294887 3 C s 43 -11.014991 2 C s
14 6.462038 1 C s 10 5.889476 1 C s
45 4.830426 2 C py 74 3.605049 3 C py
121 -2.890633 7 H s 110 -2.813871 6 H s
120 -2.727822 7 H s 39 -2.658410 2 C s
Vector 43 Occ=0.000000D+00 E= 4.601867D-01
MO Center= -7.9D-01, 3.0D-01, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.712630 2 C s 72 -10.262409 3 C s
45 -5.206478 2 C py 68 -4.182962 3 C s
74 -3.627296 3 C py 91 3.430632 4 H s
44 3.244508 2 C px 17 -3.101953 1 C pz
16 2.756246 1 C py 131 -2.455498 8 H s
Vector 44 Occ=0.000000D+00 E= 4.770573D-01
MO Center= -3.5D-01, 1.0D-01, -1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.213890 2 C s 39 -3.850156 2 C s
16 -2.948737 1 C py 73 2.310101 3 C px
111 2.259176 6 H s 141 -1.779571 9 H s
120 -1.492960 7 H s 121 -1.424247 7 H s
140 -1.405175 9 H s 12 1.289933 1 C py
Vector 45 Occ=0.000000D+00 E= 5.062320D-01
MO Center= 2.9D-01, -3.8D-01, 1.1D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.853527 3 C s 43 22.216479 2 C s
10 -8.799128 1 C s 45 -7.106613 2 C py
14 -5.968394 1 C s 73 2.976448 3 C px
39 2.831806 2 C s 6 2.534752 1 C s
121 2.423654 7 H s 140 2.259830 9 H s
Vector 46 Occ=0.000000D+00 E= 5.217105D-01
MO Center= -1.2D-01, -7.7D-02, -1.7D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.561818 1 C s 14 5.000905 1 C s
39 -4.255455 2 C s 45 -3.387451 2 C py
6 -3.284917 1 C s 120 2.888725 7 H s
72 -2.871625 3 C s 43 -2.648765 2 C s
100 -2.407139 5 H s 130 -2.342235 8 H s
Vector 47 Occ=0.000000D+00 E= 5.280093D-01
MO Center= 5.3D-01, 1.6D-01, 7.3D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.119820 2 C s 72 -3.116113 3 C s
68 2.028266 3 C s 13 -1.500624 1 C pz
110 1.437382 6 H s 120 -1.356651 7 H s
14 -1.306839 1 C s 64 -1.088743 3 C s
100 -0.988075 5 H s 42 0.900287 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.392434D-01
MO Center= 4.1D-01, -6.6D-01, 5.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.412597 3 C s 68 -11.232505 3 C s
39 7.984425 2 C s 43 -7.498348 2 C s
10 -6.413331 1 C s 64 3.865528 3 C s
14 -3.196965 1 C s 44 -3.115679 2 C px
35 -2.923242 2 C s 121 2.522114 7 H s
Vector 49 Occ=0.000000D+00 E= 5.496078D-01
MO Center= -3.3D-01, 1.8D-01, -2.2D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.839158 1 C s 43 7.271181 2 C s
72 -5.561267 3 C s 68 -5.080313 3 C s
6 -3.202960 1 C s 140 3.036117 9 H s
100 -2.374416 5 H s 39 -2.144305 2 C s
110 -2.115326 6 H s 74 -2.069384 3 C py
Vector 50 Occ=0.000000D+00 E= 5.597176D-01
MO Center= 3.2D-01, 4.2D-01, -2.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.151111 2 C s 14 -7.616296 1 C s
39 -7.509359 2 C s 72 -4.094154 3 C s
10 -3.990317 1 C s 44 -3.149154 2 C px
120 2.768293 7 H s 73 2.411470 3 C px
131 2.209931 8 H s 15 -2.129184 1 C px
Vector 51 Occ=0.000000D+00 E= 5.677675D-01
MO Center= -5.0D-01, 3.2D-01, 2.8D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.078906 1 C s 68 7.105307 3 C s
72 -6.121555 3 C s 44 5.436260 2 C px
110 -3.120360 6 H s 111 2.979593 6 H s
12 2.574401 1 C py 15 2.363577 1 C px
39 -2.366696 2 C s 74 -2.247988 3 C py
Vector 52 Occ=0.000000D+00 E= 5.788963D-01
MO Center= -9.1D-01, -3.7D-01, 2.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.062627 2 C s 72 -9.803120 3 C s
10 -7.611105 1 C s 90 3.940864 4 H s
68 3.801774 3 C s 45 -2.930963 2 C py
14 -2.826730 1 C s 91 -2.788966 4 H s
39 -2.522276 2 C s 13 -2.500052 1 C pz
Vector 53 Occ=0.000000D+00 E= 5.988462D-01
MO Center= -6.4D-02, -6.0D-03, -4.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.530001 2 C s 39 -11.777836 2 C s
72 -10.631576 3 C s 14 -7.956725 1 C s
10 6.067681 1 C s 44 -4.258123 2 C px
15 -3.530754 1 C px 45 -3.516973 2 C py
11 2.952496 1 C px 68 2.928086 3 C s
Vector 54 Occ=0.000000D+00 E= 6.027414D-01
MO Center= 2.0D-01, 9.8D-02, 3.4D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.626280 2 C s 39 -9.180101 2 C s
72 -8.343622 3 C s 10 5.968208 1 C s
45 -3.511783 2 C py 44 -3.137332 2 C px
14 -2.578472 1 C s 15 -2.319246 1 C px
40 2.315397 2 C px 11 2.248342 1 C px
Vector 55 Occ=0.000000D+00 E= 6.449497D-01
MO Center= 4.3D-01, -1.8D-01, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.445453 1 C s 39 -4.572671 2 C s
43 3.824173 2 C s 72 -3.509555 3 C s
100 -2.526497 5 H s 6 -1.851839 1 C s
14 1.732418 1 C s 13 -1.639527 1 C pz
35 1.430987 2 C s 27 -1.219688 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.764189D-01
MO Center= 2.8D-01, 2.6D-02, 1.1D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.378702 1 C s 43 -7.685492 2 C s
39 5.198234 2 C s 10 -4.824919 1 C s
44 2.916144 2 C px 72 2.431875 3 C s
15 1.502853 1 C px 73 -1.499318 3 C px
6 1.449571 1 C s 45 1.343276 2 C py
Vector 57 Occ=0.000000D+00 E= 6.878011D-01
MO Center= 9.2D-01, -2.5D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.038402 1 C s 43 -10.466466 2 C s
44 9.916759 2 C px 73 -9.445502 3 C px
45 8.017769 2 C py 72 6.921875 3 C s
120 -6.213258 7 H s 130 -5.918324 8 H s
10 5.656100 1 C s 121 -5.637638 7 H s
Vector 58 Occ=0.000000D+00 E= 7.017815D-01
MO Center= -7.8D-01, 1.5D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.331863 1 C s 43 -13.730319 2 C s
10 -7.472654 1 C s 44 6.429385 2 C px
39 5.373865 2 C s 15 4.822757 1 C px
11 -3.535021 1 C px 40 -3.450245 2 C px
90 -2.942322 4 H s 100 -2.948850 5 H s
Vector 59 Occ=0.000000D+00 E= 7.221298D-01
MO Center= 7.6D-01, -2.0D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.694942 3 C s 43 -19.359498 2 C s
68 -15.430210 3 C s 39 14.590245 2 C s
41 -6.471697 2 C py 74 6.456708 3 C py
70 -6.359128 3 C py 44 -6.168931 2 C px
45 6.110292 2 C py 40 5.252967 2 C px
Vector 60 Occ=0.000000D+00 E= 7.810466D-01
MO Center= 1.6D-01, -1.4D-01, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.485038 2 C s 69 3.399653 3 C px
40 -3.302183 2 C px 73 -2.564969 3 C px
41 -2.319919 2 C py 44 2.206603 2 C px
141 2.176025 9 H s 131 -2.100689 8 H s
121 -2.053499 7 H s 45 1.898863 2 C py
Vector 61 Occ=0.000000D+00 E= 8.092298D-01
MO Center= -3.9D-01, 4.8D-01, 3.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.168479 1 C s 43 -4.009901 2 C s
68 3.975567 3 C s 41 3.639138 2 C py
72 -2.779964 3 C s 10 -2.562752 1 C s
45 -2.215943 2 C py 12 -1.815099 1 C py
119 -1.798572 7 H s 121 1.604131 7 H s
Vector 62 Occ=0.000000D+00 E= 8.745353D-01
MO Center= -8.7D-01, 1.4D-01, -9.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.915461 3 C px 40 1.803560 2 C px
39 1.763033 2 C s 14 1.639454 1 C s
72 -1.591597 3 C s 41 1.323700 2 C py
70 -1.019831 3 C py 129 -0.884341 8 H s
119 -0.832714 7 H s 73 0.820401 3 C px
Vector 63 Occ=0.000000D+00 E= 9.175264D-01
MO Center= 1.1D+00, -1.0D+00, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.721715 1 C s 69 3.445366 3 C px
39 2.662732 2 C s 40 -2.237446 2 C px
43 -2.157059 2 C s 44 2.046655 2 C px
70 1.999902 3 C py 139 -1.683137 9 H s
41 -1.567700 2 C py 73 -1.555540 3 C px
Vector 64 Occ=0.000000D+00 E= 9.388930D-01
MO Center= 4.6D-02, -3.6D-02, -5.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.572980 2 C s 10 -8.449050 1 C s
40 -4.537853 2 C px 72 -4.287356 3 C s
41 -3.245953 2 C py 11 -3.200938 1 C px
14 3.101967 1 C s 69 2.503385 3 C px
68 -2.368320 3 C s 35 -2.076195 2 C s
Vector 65 Occ=0.000000D+00 E= 9.543198D-01
MO Center= -2.1D-01, 7.1D-02, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.115185 1 C s 68 -2.355620 3 C s
40 2.215799 2 C px 39 -1.821412 2 C s
72 1.643158 3 C s 14 -1.612174 1 C s
41 -1.495898 2 C py 43 1.127326 2 C s
11 1.019495 1 C px 42 -0.850083 2 C pz
Vector 66 Occ=0.000000D+00 E= 9.788156D-01
MO Center= 2.1D-01, 3.7D-01, -1.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.172478 1 C s 43 -2.502670 2 C s
40 -2.226425 2 C px 44 1.491336 2 C px
68 1.496141 3 C s 109 1.473509 6 H s
27 -1.149316 1 C dyy 11 -1.139448 1 C px
6 -0.980915 1 C s 28 -0.971406 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013453D+00
MO Center= 8.1D-01, -7.4D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.565671 2 C s 10 -3.007363 1 C s
41 -1.393172 2 C py 71 -1.335545 3 C pz
14 1.262594 1 C s 40 -1.262430 2 C px
72 -1.264727 3 C s 137 1.231798 8 H pz
42 1.082819 2 C pz 35 -0.921093 2 C s
Vector 68 Occ=0.000000D+00 E= 1.038289D+00
MO Center= -8.7D-02, 5.4D-02, 3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.541336 2 C s 72 5.326546 3 C s
43 -4.942366 2 C s 41 -3.919891 2 C py
68 -3.051326 3 C s 40 2.292243 2 C px
45 2.050957 2 C py 35 -2.039814 2 C s
12 2.000304 1 C py 109 -1.412864 6 H s
Vector 69 Occ=0.000000D+00 E= 1.090079D+00
MO Center= -6.2D-01, 8.8D-02, 2.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.268708 2 C s 72 -5.425241 3 C s
14 -5.354576 1 C s 68 -5.378245 3 C s
45 -2.983733 2 C py 12 -2.088990 1 C py
35 1.961167 2 C s 70 -1.796472 3 C py
89 -1.591230 4 H s 16 1.496851 1 C py
Vector 70 Occ=0.000000D+00 E= 1.108346D+00
MO Center= -1.4D-01, -2.9D-02, 4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.771194 2 C s 10 -4.294032 1 C s
35 -2.176411 2 C s 43 -1.715696 2 C s
40 -1.576754 2 C px 68 1.553697 3 C s
13 -1.537534 1 C pz 86 -1.543450 3 C dyz
41 -1.401799 2 C py 6 1.374581 1 C s
Vector 71 Occ=0.000000D+00 E= 1.140658D+00
MO Center= -2.1D-01, -9.4D-02, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.759902 3 C s 14 -2.605199 1 C s
13 2.589934 1 C pz 41 -2.509843 2 C py
40 2.376421 2 C px 45 2.209391 2 C py
70 -2.218074 3 C py 10 1.826889 1 C s
64 -1.635035 3 C s 12 1.411444 1 C py
Vector 72 Occ=0.000000D+00 E= 1.164508D+00
MO Center= -5.5D-01, 1.3D-01, -9.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.623982 1 C s 43 -5.505839 2 C s
12 -2.842567 1 C py 41 2.842268 2 C py
13 2.788758 1 C pz 44 2.425188 2 C px
72 2.228486 3 C s 70 1.953207 3 C py
89 -1.923985 4 H s 68 1.853132 3 C s
Vector 73 Occ=0.000000D+00 E= 1.188232D+00
MO Center= -2.1D-01, 6.6D-02, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.855703 1 C s 68 5.218827 3 C s
43 -3.947100 2 C s 39 -3.745538 2 C s
72 3.264847 3 C s 40 3.050564 2 C px
64 -2.507806 3 C s 12 -2.307261 1 C py
45 1.868477 2 C py 87 -1.762389 3 C dzz
Vector 74 Occ=0.000000D+00 E= 1.198904D+00
MO Center= -9.0D-01, 2.3D-01, -8.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.794273 3 C s 10 4.756274 1 C s
11 4.118470 1 C px 72 3.953988 3 C s
43 -3.911709 2 C s 64 3.298887 3 C s
35 -3.138494 2 C s 56 -2.666057 2 C dyy
82 2.330812 3 C dxx 85 2.161557 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.222381D+00
MO Center= 9.6D-02, 4.3D-02, -5.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.265579 3 C s 10 -4.414684 1 C s
43 -3.255967 2 C s 69 -2.298557 3 C px
6 1.978017 1 C s 29 1.857026 1 C dzz
41 1.750846 2 C py 140 1.534384 9 H s
100 1.511390 5 H s 26 1.435646 1 C dxz
Vector 76 Occ=0.000000D+00 E= 1.286332D+00
MO Center= 5.4D-01, 2.0D-02, 1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.904349 3 C s 83 -1.585912 3 C dxy
85 -1.576960 3 C dyy 53 -1.568485 2 C dxx
130 -1.542765 8 H s 64 -1.476116 3 C s
72 -1.436274 3 C s 129 1.332886 8 H s
35 -1.313816 2 C s 74 -1.156429 3 C py
Vector 77 Occ=0.000000D+00 E= 1.306853D+00
MO Center= -2.4D-01, -2.7D-02, -6.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.036768 3 C s 10 -9.856686 1 C s
72 -9.095668 3 C s 43 6.638625 2 C s
40 -5.632929 2 C px 39 -4.331420 2 C s
70 4.273113 3 C py 11 -3.506600 1 C px
41 3.486034 2 C py 29 2.493380 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.320364D+00
MO Center= -3.5D-01, 4.5D-01, -8.8D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.059915 1 C s 40 5.356587 2 C px
68 -4.157359 3 C s 72 3.042725 3 C s
43 -2.323476 2 C s 70 -2.240216 3 C py
41 -1.980123 2 C py 27 -1.744599 1 C dyy
14 -1.553857 1 C s 44 -1.343636 2 C px
Vector 79 Occ=0.000000D+00 E= 1.371875D+00
MO Center= -3.9D-01, 3.0D-01, 7.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.915948 2 C s 43 -5.051729 2 C s
72 3.494279 3 C s 10 -2.331457 1 C s
57 -2.052802 2 C dyz 82 -1.831379 3 C dxx
110 1.788602 6 H s 69 1.572004 3 C px
64 -1.558330 3 C s 41 -1.474923 2 C py
Vector 80 Occ=0.000000D+00 E= 1.388526D+00
MO Center= -1.6D-01, 1.7D-01, -4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.135699 2 C s 43 -13.008293 2 C s
72 9.478981 3 C s 68 -9.174673 3 C s
41 -3.833061 2 C py 35 -3.562475 2 C s
58 -3.142174 2 C dzz 24 -2.930347 1 C dxx
6 -2.733074 1 C s 56 -2.708923 2 C dyy
Vector 81 Occ=0.000000D+00 E= 1.402920D+00
MO Center= -5.0D-01, 1.6D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.351988 3 C s 43 -5.775130 2 C s
68 -3.435832 3 C s 45 2.542417 2 C py
13 2.258080 1 C pz 70 -2.126960 3 C py
83 1.898908 3 C dxy 89 -1.872982 4 H s
74 1.859035 3 C py 40 1.771938 2 C px
Vector 82 Occ=0.000000D+00 E= 1.419606D+00
MO Center= 3.9D-01, 4.8D-02, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.088543 2 C s 39 6.035229 2 C s
72 4.840379 3 C s 10 -4.217942 1 C s
109 -1.966121 6 H s 140 -1.963183 9 H s
129 1.911255 8 H s 27 1.812136 1 C dyy
139 -1.773620 9 H s 83 -1.711807 3 C dxy
Vector 83 Occ=0.000000D+00 E= 1.442194D+00
MO Center= -7.1D-01, 1.2D-01, -3.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.528140 2 C s 10 5.257188 1 C s
72 -4.387694 3 C s 68 4.218759 3 C s
28 -4.015820 1 C dyz 43 3.773118 2 C s
109 2.769446 6 H s 89 -2.727891 4 H s
6 -2.565294 1 C s 29 -2.468304 1 C dzz
Vector 84 Occ=0.000000D+00 E= 1.448389D+00
MO Center= -1.1D-01, 1.4D-01, 2.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.936943 1 C s 39 -5.836470 2 C s
68 3.812567 3 C s 41 3.572876 2 C py
29 -3.552911 1 C dzz 44 3.421736 2 C px
6 -2.803860 1 C s 43 2.778155 2 C s
72 -2.666113 3 C s 99 2.662665 5 H s
Vector 85 Occ=0.000000D+00 E= 1.480872D+00
MO Center= 4.6D-01, -3.4D-01, 3.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.574224 3 C s 10 9.110311 1 C s
39 -7.615227 2 C s 72 -6.531853 3 C s
85 -4.725999 3 C dyy 64 -4.303857 3 C s
35 3.816200 2 C s 6 -3.498453 1 C s
82 -3.174939 3 C dxx 43 3.046316 2 C s
Vector 86 Occ=0.000000D+00 E= 1.507867D+00
MO Center= 5.2D-01, -9.5D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.683811 1 C s 68 7.832726 3 C s
44 5.884405 2 C px 43 -4.438078 2 C s
39 -3.986953 2 C s 130 -3.882125 8 H s
73 -2.917540 3 C px 129 -2.880493 8 H s
121 -2.700243 7 H s 74 -2.662357 3 C py
Vector 87 Occ=0.000000D+00 E= 1.518090D+00
MO Center= 5.6D-02, 1.5D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.275677 2 C s 26 3.169044 1 C dxz
99 -3.093721 5 H s 55 2.313602 2 C dxz
14 2.259752 1 C s 68 -1.940321 3 C s
43 -1.896214 2 C s 107 -1.870744 5 H pz
120 -1.844170 7 H s 29 1.603994 1 C dzz
Vector 88 Occ=0.000000D+00 E= 1.533977D+00
MO Center= -1.2D-01, 2.4D-01, 6.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.448248 2 C s 14 11.656054 1 C s
39 8.816568 2 C s 10 6.263680 1 C s
72 5.548404 3 C s 44 5.145545 2 C px
73 -4.084140 3 C px 45 3.991581 2 C py
120 -3.228410 7 H s 68 -2.881066 3 C s
Vector 89 Occ=0.000000D+00 E= 1.545330D+00
MO Center= -2.5D-01, -1.9D-01, -3.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.846918 1 C s 14 4.622839 1 C s
39 -4.551701 2 C s 83 -2.533642 3 C dxy
90 -2.504859 4 H s 73 2.473562 3 C px
100 -2.376705 5 H s 70 2.255690 3 C py
45 -2.170921 2 C py 129 2.125127 8 H s
Vector 90 Occ=0.000000D+00 E= 1.594996D+00
MO Center= -5.2D-01, 8.6D-02, -7.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.120647 1 C s 14 5.984132 1 C s
10 -5.672627 1 C s 27 4.304868 1 C dyy
39 4.137042 2 C s 109 -4.058066 6 H s
29 3.379753 1 C dzz 139 2.800760 9 H s
24 2.722069 1 C dxx 68 -2.635518 3 C s
Vector 91 Occ=0.000000D+00 E= 1.706029D+00
MO Center= -3.4D-01, 4.2D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.205233 1 C s 54 4.889881 2 C dxy
10 -4.467767 1 C s 25 3.992679 1 C dxy
6 3.953591 1 C s 27 3.337792 1 C dyy
89 -3.271227 4 H s 68 3.076849 3 C s
56 -2.788155 2 C dyy 72 -2.675886 3 C s
Vector 92 Occ=0.000000D+00 E= 1.873096D+00
MO Center= 1.8D-01, -5.2D-02, -1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.134216 7 H s 56 -7.357643 2 C dyy
82 6.718901 3 C dxx 139 -6.512831 9 H s
54 -5.987973 2 C dxy 10 -5.409250 1 C s
35 -4.206737 2 C s 39 3.502545 2 C s
64 2.969338 3 C s 72 -2.754007 3 C s
Vector 93 Occ=0.000000D+00 E= 1.979797D+00
MO Center= 4.5D-01, -3.7D-02, 3.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.637891 2 C dxx 64 -6.480879 3 C s
129 6.423910 8 H s 43 6.023351 2 C s
85 -5.935554 3 C dyy 6 -5.716751 1 C s
10 5.478354 1 C s 14 -5.430183 1 C s
82 -5.294187 3 C dxx 35 4.752685 2 C s
Vector 94 Occ=0.000000D+00 E= 2.621910D+00
MO Center= -9.2D-01, 4.9D-01, -1.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.353520 2 C s 72 -4.198498 3 C s
109 -3.501707 6 H s 12 1.745289 1 C py
14 -1.647513 1 C s 45 -1.391673 2 C py
89 1.275133 4 H s 99 1.243626 5 H s
119 1.241610 7 H s 108 1.183490 6 H s
Vector 95 Occ=0.000000D+00 E= 2.648787D+00
MO Center= -1.1D+00, -6.4D-02, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.274564 2 C s 68 -3.105033 3 C s
89 3.084243 4 H s 43 -2.859676 2 C s
72 2.439722 3 C s 99 -2.358953 5 H s
10 -2.132074 1 C s 139 -2.070174 9 H s
82 1.952524 3 C dxx 35 -1.810295 2 C s
Vector 96 Occ=0.000000D+00 E= 2.746276D+00
MO Center= 5.0D-01, -2.3D-01, 4.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.201156 7 H s 129 -3.865964 8 H s
10 -2.484628 1 C s 39 2.427182 2 C s
35 -2.126545 2 C s 64 1.957253 3 C s
56 -1.946408 2 C dyy 14 1.699818 1 C s
82 1.390027 3 C dxx 41 -1.345623 2 C py
Vector 97 Occ=0.000000D+00 E= 2.765041D+00
MO Center= 4.1D-01, 3.4D-02, 7.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.458081 2 C s 109 -1.457281 6 H s
14 -1.135988 1 C s 38 1.137839 2 C pz
67 1.013149 3 C pz 72 -1.007869 3 C s
34 -0.915062 2 C pz 68 -0.873554 3 C s
12 0.826363 1 C py 63 -0.805321 3 C pz
Vector 98 Occ=0.000000D+00 E= 2.821787D+00
MO Center= 9.5D-01, -1.7D-01, 5.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.644121 3 C s 139 4.217262 9 H s
43 -3.587952 2 C s 45 2.569603 2 C py
119 2.524845 7 H s 68 -2.499699 3 C s
39 2.244740 2 C s 41 -2.142892 2 C py
129 1.965727 8 H s 14 -1.874911 1 C s
Vector 99 Occ=0.000000D+00 E= 2.891234D+00
MO Center= 6.3D-01, -3.3D-01, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.531778 2 C s 72 -1.482003 3 C s
89 -1.425125 4 H s 38 1.229031 2 C pz
67 -1.181339 3 C pz 139 -1.064247 9 H s
14 -0.892699 1 C s 63 0.859766 3 C pz
34 -0.840064 2 C pz 129 -0.794134 8 H s
Vector 100 Occ=0.000000D+00 E= 2.966428D+00
MO Center= 4.5D-01, -1.3D-01, 4.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.214498 2 C s 69 3.158418 3 C px
119 2.859603 7 H s 41 -2.819961 2 C py
139 -2.831551 9 H s 68 -2.312097 3 C s
6 2.192750 1 C s 35 -2.186279 2 C s
89 -2.191274 4 H s 53 -1.839180 2 C dxx
Vector 101 Occ=0.000000D+00 E= 3.016813D+00
MO Center= -6.8D-01, 5.3D-02, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.480679 1 C s 109 4.248471 6 H s
99 4.190553 5 H s 6 -4.128870 1 C s
129 3.978999 8 H s 43 -3.841072 2 C s
64 -3.811608 3 C s 89 3.530473 4 H s
82 -2.686226 3 C dxx 139 2.503791 9 H s
Vector 102 Occ=0.000000D+00 E= 3.102813D+00
MO Center= -1.9D-02, 2.1D-03, 6.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.984622 4 H s 12 1.530573 1 C py
109 -1.095204 6 H s 119 -1.006311 7 H s
139 0.988032 9 H s 51 -0.955266 2 C dyz
82 -0.938787 3 C dxx 64 -0.929823 3 C s
35 0.911371 2 C s 54 0.856624 2 C dxy
Vector 103 Occ=0.000000D+00 E= 3.156686D+00
MO Center= 2.5D-02, -1.4D-01, -4.2D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.379847 1 C s 43 2.042752 2 C s
39 -1.794082 2 C s 40 1.684989 2 C px
72 -1.488723 3 C s 70 -1.179051 3 C py
119 -1.141442 7 H s 85 -1.129293 3 C dyy
35 1.069445 2 C s 109 -1.065773 6 H s
Vector 104 Occ=0.000000D+00 E= 3.157794D+00
MO Center= -3.3D-01, 1.2D-01, -8.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.688357 1 C s 99 -2.020824 5 H s
53 1.704367 2 C dxx 119 -1.651861 7 H s
40 1.495467 2 C px 35 1.434724 2 C s
70 -1.295626 3 C py 85 -1.278535 3 C dyy
72 1.192498 3 C s 13 -1.023533 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.167268D+00
MO Center= 6.6D-01, -4.6D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.487040 5 H s 43 1.395161 2 C s
72 -1.397358 3 C s 80 1.054309 3 C dyz
26 0.989594 1 C dxz 64 0.937498 3 C s
139 -0.934396 9 H s 13 -0.871406 1 C pz
78 0.844667 3 C dxz 49 0.809224 2 C dxz
Vector 106 Occ=0.000000D+00 E= 3.193129D+00
MO Center= 1.3D-01, 4.3D-02, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.653775 3 C s 10 2.563598 1 C s
119 -2.395562 7 H s 64 -2.173191 3 C s
40 1.903442 2 C px 139 1.724970 9 H s
69 -1.636266 3 C px 109 -1.564885 6 H s
41 1.322581 2 C py 53 1.300460 2 C dxx
Vector 107 Occ=0.000000D+00 E= 3.226268D+00
MO Center= -4.2D-01, 2.5D-02, -1.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.449016 3 C s 89 1.783320 4 H s
25 -1.504569 1 C dxy 43 -1.355720 2 C s
41 1.212333 2 C py 14 1.184548 1 C s
83 -1.130930 3 C dxy 69 -1.044409 3 C px
28 1.003103 1 C dyz 39 -0.997924 2 C s
Vector 108 Occ=0.000000D+00 E= 3.285290D+00
MO Center= 2.8D-03, 2.3D-02, -3.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.837437 2 C px 68 1.704411 3 C s
10 1.555388 1 C s 69 -1.399388 3 C px
119 -1.324225 7 H s 83 -1.254572 3 C dxy
41 1.090795 2 C py 43 -1.035750 2 C s
85 -0.950301 3 C dyy 26 0.942576 1 C dxz
Vector 109 Occ=0.000000D+00 E= 3.377971D+00
MO Center= 4.3D-01, 2.6D-01, 1.8D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.158273 1 C s 39 -2.800200 2 C s
40 2.683967 2 C px 85 -1.816746 3 C dyy
129 1.736629 8 H s 53 1.596650 2 C dxx
120 -1.535429 7 H s 35 1.522268 2 C s
72 1.470376 3 C s 45 1.414052 2 C py
Vector 110 Occ=0.000000D+00 E= 3.409538D+00
MO Center= -6.5D-02, -1.6D-01, 1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.581817 1 C s 72 4.845097 3 C s
40 3.935858 2 C px 43 -3.615523 2 C s
68 -2.986126 3 C s 11 2.565018 1 C px
70 -1.671704 3 C py 6 -1.657810 1 C s
27 -1.558817 1 C dyy 45 1.517155 2 C py
Vector 111 Occ=0.000000D+00 E= 3.426837D+00
MO Center= 4.5D-02, 6.8D-02, -1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.085311 3 C s 72 -3.065442 3 C s
10 -2.333613 1 C s 44 2.021497 2 C px
41 1.903906 2 C py 43 1.790454 2 C s
109 -1.778333 6 H s 6 1.569847 1 C s
11 -1.536086 1 C px 39 -1.523340 2 C s
Vector 112 Occ=0.000000D+00 E= 3.494056D+00
MO Center= -7.2D-02, -1.2D-01, 2.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.925435 9 H s 64 -1.847694 3 C s
65 -1.698749 3 C px 82 -1.627445 3 C dxx
145 -1.565093 9 H px 39 1.446731 2 C s
25 1.419938 1 C dxy 68 -1.272453 3 C s
41 -1.242594 2 C py 129 1.062876 8 H s
Vector 113 Occ=0.000000D+00 E= 3.522700D+00
MO Center= -3.8D-01, 1.7D-01, -4.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.254671 4 H s 109 2.154353 6 H s
13 -1.886569 1 C pz 72 -1.866436 3 C s
129 -1.859778 8 H s 27 -1.823960 1 C dyy
43 1.748603 2 C s 9 -1.571018 1 C pz
6 -1.547604 1 C s 64 1.511992 3 C s
Vector 114 Occ=0.000000D+00 E= 3.559330D+00
MO Center= -4.0D-01, 1.2D-01, -8.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -2.205606 4 H s 68 2.193245 3 C s
9 1.863323 1 C pz 39 -1.816420 2 C s
99 1.692042 5 H s 26 -1.583248 1 C dxz
12 -1.322227 1 C py 64 -1.297134 3 C s
129 1.283573 8 H s 8 -1.224885 1 C py
Vector 115 Occ=0.000000D+00 E= 3.598610D+00
MO Center= 3.0D-02, -6.2D-02, -1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.840136 5 H s 39 2.616986 2 C s
43 -2.311919 2 C s 129 -2.110976 8 H s
66 -1.934670 3 C py 9 1.814773 1 C pz
119 -1.640157 7 H s 83 1.426654 3 C dxy
29 -1.369667 1 C dzz 35 1.360489 2 C s
Vector 116 Occ=0.000000D+00 E= 3.628936D+00
MO Center= -6.5D-01, 3.0D-01, -1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.219691 6 H s 8 -2.723223 1 C py
12 -2.487844 1 C py 14 2.233416 1 C s
28 -2.237011 1 C dyz 89 -2.216750 4 H s
39 1.962600 2 C s 53 1.502987 2 C dxx
44 1.322087 2 C px 11 -1.208793 1 C px
Vector 117 Occ=0.000000D+00 E= 3.661495D+00
MO Center= -6.5D-02, -1.3D-03, -1.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.597179 8 H s 64 4.368353 3 C s
43 3.660003 2 C s 85 3.676568 3 C dyy
53 -3.505590 2 C dxx 39 -3.304464 2 C s
14 -3.054127 1 C s 119 3.033550 7 H s
139 -2.987485 9 H s 82 2.857931 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.675040D+00
MO Center= 3.8D-01, -1.0D-01, 4.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.001881 3 C s 39 1.868210 2 C s
89 1.774199 4 H s 139 1.749018 9 H s
82 -1.696814 3 C dxx 43 -1.609281 2 C s
57 -1.300203 2 C dyz 129 1.284354 8 H s
85 -1.230850 3 C dyy 72 1.148585 3 C s
Vector 119 Occ=0.000000D+00 E= 3.736585D+00
MO Center= -3.6D-01, 2.0D-01, 1.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.188354 2 C dxy 119 -2.677840 7 H s
37 1.959887 2 C py 25 1.807280 1 C dxy
28 1.543296 1 C dyz 12 1.121087 1 C py
72 -1.043990 3 C s 83 -0.999505 3 C dxy
126 0.990543 7 H py 56 0.985349 2 C dyy
Vector 120 Occ=0.000000D+00 E= 3.776548D+00
MO Center= 1.8D-01, -7.5D-02, 7.6D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.570455 2 C dxy 68 3.049118 3 C s
83 -2.949911 3 C dxy 41 2.632285 2 C py
14 2.618738 1 C s 139 2.457654 9 H s
44 2.268205 2 C px 70 2.214234 3 C py
39 -2.182969 2 C s 37 1.944600 2 C py
Vector 121 Occ=0.000000D+00 E= 3.811285D+00
MO Center= -4.4D-01, 1.4D-01, -6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.587118 7 H s 56 3.287390 2 C dyy
43 2.737836 2 C s 129 -1.990038 8 H s
14 -1.911846 1 C s 35 1.872697 2 C s
54 1.747804 2 C dxy 39 -1.703728 2 C s
72 -1.670240 3 C s 82 -1.655250 3 C dxx
Vector 122 Occ=0.000000D+00 E= 3.835165D+00
MO Center= -3.0D-01, -7.3D-02, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.663453 9 H s 82 -3.180344 3 C dxx
119 -2.314418 7 H s 56 2.015479 2 C dyy
65 -1.954116 3 C px 54 1.657602 2 C dxy
64 -1.417208 3 C s 145 -1.319039 9 H px
43 -1.135172 2 C s 72 0.929401 3 C s
Vector 123 Occ=0.000000D+00 E= 3.936944D+00
MO Center= 9.7D-01, -2.8D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.158144 2 C s 72 -0.841194 3 C s
14 -0.791617 1 C s 55 0.722045 2 C dxz
124 0.675102 7 H pz 134 0.673943 8 H pz
144 0.633757 9 H pz 137 -0.582145 8 H pz
127 -0.579159 7 H pz 86 -0.524624 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.960645D+00
MO Center= 2.0D-01, -3.8D-02, -2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.659161 3 C s 10 -1.260165 1 C s
39 -0.992542 2 C s 14 -0.975240 1 C s
56 0.969529 2 C dyy 6 0.931005 1 C s
72 0.823528 3 C s 65 0.803312 3 C px
29 0.734121 1 C dzz 53 -0.685378 2 C dxx
Vector 125 Occ=0.000000D+00 E= 3.967989D+00
MO Center= -5.0D-01, -3.0D-01, -1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.813293 2 C s 14 -1.132529 1 C s
68 -0.801103 3 C s 72 -0.654839 3 C s
102 0.625174 5 H px 39 0.601008 2 C s
92 -0.595236 4 H px 83 0.552006 3 C dxy
53 -0.512099 2 C dxx 105 -0.502140 5 H px
Vector 126 Occ=0.000000D+00 E= 3.997109D+00
MO Center= 1.0D+00, -7.9D-01, 1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.909403 3 C dxz 78 0.887349 3 C dxz
144 -0.795280 9 H pz 147 0.727926 9 H pz
68 -0.599953 3 C s 134 0.577950 8 H pz
137 -0.528223 8 H pz 86 -0.509517 3 C dyz
54 -0.496928 2 C dxy 80 0.491907 3 C dyz
Vector 127 Occ=0.000000D+00 E= 4.006788D+00
MO Center= 5.7D-01, 1.2D-01, 7.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.258335 3 C s 43 -1.039227 2 C s
124 -0.824308 7 H pz 127 0.724688 7 H pz
57 -0.668942 2 C dyz 51 0.631149 2 C dyz
134 0.617578 8 H pz 45 0.557383 2 C py
137 -0.493218 8 H pz 80 0.391656 3 C dyz
Vector 128 Occ=0.000000D+00 E= 4.045967D+00
MO Center= -5.9D-01, 1.9D-01, -1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.661320 1 C s 39 -2.592928 2 C s
54 -1.763090 2 C dxy 43 -1.753553 2 C s
68 1.608883 3 C s 139 -1.523124 9 H s
119 1.489528 7 H s 82 1.332548 3 C dxx
129 -1.295441 8 H s 10 1.280044 1 C s
Vector 129 Occ=0.000000D+00 E= 4.057524D+00
MO Center= -7.2D-01, 4.8D-01, 3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.749018 3 C s 43 -3.517470 2 C s
45 2.224190 2 C py 39 1.630498 2 C s
40 1.636412 2 C px 54 -1.514747 2 C dxy
73 -1.255220 3 C px 6 -1.217876 1 C s
10 1.135392 1 C s 109 1.139416 6 H s
Vector 130 Occ=0.000000D+00 E= 4.112862D+00
MO Center= -1.3D+00, 5.6D-01, 9.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.979096 1 C pz 14 0.938518 1 C s
43 -0.842505 2 C s 114 0.760769 6 H pz
119 0.736579 7 H s 56 -0.716294 2 C dyy
35 -0.697762 2 C s 117 -0.689081 6 H pz
64 0.678047 3 C s 39 0.652678 2 C s
Vector 131 Occ=0.000000D+00 E= 4.133085D+00
MO Center= -6.3D-01, -1.8D-01, -1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.715461 2 C s 10 -1.170668 1 C s
40 -1.161493 2 C px 56 -1.152261 2 C dyy
64 1.069170 3 C s 35 -1.048355 2 C s
14 0.994834 1 C s 119 0.980689 7 H s
68 -0.945611 3 C s 43 -0.872715 2 C s
Vector 132 Occ=0.000000D+00 E= 4.161276D+00
MO Center= 6.1D-03, 1.1D-01, -2.1D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.827284 2 C s 119 2.535070 7 H s
56 -2.398342 2 C dyy 10 -2.286371 1 C s
54 -1.752415 2 C dxy 40 -1.536192 2 C px
35 -1.495897 2 C s 14 1.333772 1 C s
82 1.313270 3 C dxx 43 -1.202546 2 C s
Vector 133 Occ=0.000000D+00 E= 4.189727D+00
MO Center= -7.0D-01, 2.6D-01, -8.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.858732 1 C s 68 -2.853738 3 C s
40 1.604071 2 C px 11 1.524477 1 C px
72 1.279359 3 C s 41 -1.257541 2 C py
70 -1.158509 3 C py 39 0.820711 2 C s
7 -0.786327 1 C px 95 -0.739719 4 H px
Vector 134 Occ=0.000000D+00 E= 4.240551D+00
MO Center= 2.5D-01, 1.8D-01, -1.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.838469 3 C s 39 -5.271849 2 C s
72 -2.558162 3 C s 41 2.477791 2 C py
43 2.337790 2 C s 64 -2.298221 3 C s
53 2.181094 2 C dxx 35 2.121950 2 C s
85 -2.007213 3 C dyy 70 1.934172 3 C py
Vector 135 Occ=0.000000D+00 E= 4.437577D+00
MO Center= 1.9D-02, 1.1D-02, -1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.225110 2 C s 139 2.804426 9 H s
14 2.588902 1 C s 68 -2.322633 3 C s
43 -2.255694 2 C s 82 -2.111805 3 C dxx
119 -2.060234 7 H s 129 1.745963 8 H s
54 1.419415 2 C dxy 145 -1.261616 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641944D+00
MO Center= 7.1D-01, -3.5D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.269736 1 C s 43 -3.780524 2 C s
129 -2.398859 8 H s 68 2.177083 3 C s
53 -1.940996 2 C dxx 85 1.944778 3 C dyy
44 1.884002 2 C px 35 -1.802045 2 C s
139 -1.707372 9 H s 6 1.600603 1 C s
Vector 137 Occ=0.000000D+00 E= 4.906029D+00
MO Center= 6.1D-02, 3.4D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.084584 2 C dxx 6 1.965051 1 C s
139 -1.789160 9 H s 10 -1.747255 1 C s
7 1.661943 1 C px 24 1.601612 1 C dxx
36 1.463583 2 C px 64 1.340073 3 C s
82 1.338352 3 C dxx 35 -1.263086 2 C s
Vector 138 Occ=0.000000D+00 E= 5.059978D+00
MO Center= -3.8D-01, -3.7D-01, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.657518 2 C px 14 1.360545 1 C s
74 -0.992723 3 C py 72 -0.971518 3 C s
73 -0.935627 3 C px 130 -0.891517 8 H s
9 0.884659 1 C pz 66 0.836629 3 C py
140 0.802203 9 H s 89 -0.784672 4 H s
Vector 139 Occ=0.000000D+00 E= 5.075271D+00
MO Center= -8.8D-01, 2.8D-01, -2.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.745409 2 C s 72 -2.339875 3 C s
9 1.108783 1 C pz 73 1.069765 3 C px
119 1.070562 7 H s 45 -1.009013 2 C py
109 -0.954353 6 H s 39 -0.888805 2 C s
104 0.815298 5 H pz 99 0.804615 5 H s
Vector 140 Occ=0.000000D+00 E= 5.155404D+00
MO Center= -6.5D-01, -4.7D-02, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.963458 2 C dxy 119 -2.185028 7 H s
66 1.554787 3 C py 43 -1.416965 2 C s
8 1.392393 1 C py 139 1.375850 9 H s
82 -1.327244 3 C dxx 37 1.274333 2 C py
14 1.062020 1 C s 56 1.036923 2 C dyy
Vector 141 Occ=0.000000D+00 E= 5.193157D+00
MO Center= 9.0D-01, -1.5D-03, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.220540 2 C py 66 1.912868 3 C py
83 -1.862874 3 C dxy 65 -1.803144 3 C px
43 -1.709548 2 C s 35 -1.599658 2 C s
56 -1.493593 2 C dyy 39 1.319931 2 C s
48 1.278769 2 C dxy 64 1.233732 3 C s
Vector 142 Occ=0.000000D+00 E= 8.651852D+00
MO Center= 6.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.353490 3 C s 39 4.650985 2 C s
43 -4.505910 2 C s 35 4.468871 2 C s
68 3.444106 3 C s 14 2.737132 1 C s
76 -2.285316 3 C dxx 79 -2.257867 3 C dyy
81 -2.262605 3 C dzz 47 -2.227640 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.810926D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.019982 1 C s 6 6.621853 1 C s
21 -3.158143 1 C dyy 23 -3.166420 1 C dzz
18 -3.125480 1 C dxx 27 -2.510144 1 C dyy
29 -2.414314 1 C dzz 24 -2.396954 1 C dxx
43 -2.246135 2 C s 2 -1.791979 1 C s
Vector 144 Occ=0.000000D+00 E= 8.950345D+00
MO Center= 6.2D-01, -1.6D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.794983 2 C s 68 -5.915757 3 C s
35 4.383935 2 C s 64 -4.277822 3 C s
72 3.429461 3 C s 43 -3.401429 2 C s
10 -2.379745 1 C s 50 -2.308807 2 C dyy
52 -2.298049 2 C dzz 47 -2.264609 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463499D+01
MO Center= 6.7D-01, -2.4D-01, 8.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.293602 2 C s 39 5.006071 2 C s
64 4.992413 3 C s 68 4.644021 3 C s
35 3.501840 2 C s 60 -3.280819 3 C s
14 3.246250 1 C s 31 -2.873171 2 C s
53 -2.025609 2 C dxx 56 -2.002047 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.530980D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.551180 1 C s 6 5.769286 1 C s
2 -4.434221 1 C s 39 -2.854201 2 C s
27 -2.796754 1 C dyy 23 -2.721802 1 C dzz
21 -2.701978 1 C dyy 18 -2.665263 1 C dxx
24 -2.642266 1 C dxx 29 -2.598483 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561516D+01
MO Center= 6.4D-01, -1.4D-01, 7.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.104600 2 C s 68 -6.876269 3 C s
43 -5.012911 2 C s 72 4.577219 3 C s
35 4.179983 2 C s 64 -3.757409 3 C s
31 -3.387538 2 C s 60 3.057840 3 C s
53 -2.448316 2 C dxx 58 -2.307613 2 C dzz
center of mass
--------------
x = 0.05159742 y = -0.00193679 z = 0.00554887
moments of inertia (a.u.)
------------------
69.433572971802 59.478632135804 -19.429533932375
59.478632135804 165.185078537562 9.802170277049
-19.429533932375 9.802170277049 218.229656096125
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.140204 -0.070102 -0.070102 -0.000000
1 0 1 0 0.076586 0.038293 0.038293 -0.000000
1 0 0 1 -0.029289 -0.014645 -0.014645 0.000000
2 2 0 0 -14.609364 -58.020030 -58.020030 101.430695
2 1 1 0 0.045021 17.737471 17.737471 -35.429921
2 1 0 1 0.200686 -6.005858 -6.005858 12.212403
2 0 2 0 -14.242831 -28.817661 -28.817661 43.392491
2 0 1 1 -0.109186 3.017346 3.017346 -6.143878
2 0 0 2 -16.371189 -11.773000 -11.773000 7.174810
Task times cpu: 17.4s wall: 18.3s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17394454 0.38286258 -0.14300571
2 C 6.0000 0.31646046 0.35290158 0.00619629
3 C 6.0000 1.05030646 -0.74324142 0.15779729
4 H 1.0000 -1.63228154 -0.51198442 0.28413429
5 H 1.0000 -1.45824454 0.40647058 -1.19821471
6 H 1.0000 -1.60735754 1.25583458 0.34439529
7 H 1.0000 0.81593746 1.31707958 -0.00462071
8 H 1.0000 0.60052346 -1.72862542 0.17709829
9 H 1.0000 2.12448846 -0.69391142 0.27128029
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8676767910
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22833
12 Bend 2 1 5 110.81267
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62068
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12102
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 23.41780
24 Torsion 3 2 1 5 -95.00219
25 Torsion 3 2 1 6 144.48324
26 Torsion 4 1 2 7 -156.02417
27 Torsion 5 1 2 7 85.55584
28 Torsion 6 1 2 7 -34.95873
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17394454 0.38286258 -0.14300571
C 0.31646046 0.35290158 0.00619629
C 1.05030646 -0.74324142 0.15779729
H -1.63228154 -0.51198442 0.28413429
H -1.45824454 0.40647058 -1.19821471
H -1.60735754 1.25583458 0.34439529
H 0.81593746 1.31707958 -0.00462071
H 0.60052346 -1.72862542 0.17709829
H 2.12448846 -0.69391142 0.27128029
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 763.2
Time prior to 1st pass: 763.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9503130459 -1.89D+02 3.90D-04 8.11D-03 767.4
d= 0,ls=0.0,diis 2 -117.9518288258 -1.52D-03 5.58D-05 5.44D-05 771.6
d= 0,ls=0.0,diis 3 -117.9518444912 -1.57D-05 1.19D-05 1.92D-06 775.9
d= 0,ls=0.0,diis 4 -117.9518443271 1.64D-07 6.03D-06 3.49D-06 780.1
Total DFT energy = -117.951844327131
One electron energy = -297.153067039990
Coulomb energy = 126.842723691616
Exchange-Corr. energy = -18.509177769720
Nuclear repulsion energy = 70.867676790962
Numeric. integr. density = 24.000005514356
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017891D+01
MO Center= 3.2D-01, 3.5D-01, 6.3D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452881 2 C s
39 0.068586 2 C s 43 -0.051949 2 C s
35 0.029989 2 C s 72 0.029574 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016927D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452973 1 C s
10 0.058184 1 C s 6 0.035527 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016289D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452957 3 C s
68 0.058141 3 C s 64 0.036761 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910110D-01
MO Center= 8.0D-02, 6.1D-02, 3.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343818 2 C s 64 0.256536 3 C s
6 0.253349 1 C s 39 0.138268 2 C s
31 -0.128629 2 C s 68 0.098127 3 C s
60 -0.096682 3 C s 2 -0.093476 1 C s
30 -0.086624 2 C s 10 0.080908 1 C s
Vector 5 Occ=2.000000D+00 E=-6.896404D-01
MO Center= -2.6D-01, 7.7D-03, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341700 1 C s 64 -0.307295 3 C s
10 0.149554 1 C s 2 -0.126153 1 C s
68 -0.117427 3 C s 36 -0.111898 2 C px
60 0.110497 3 C s 109 0.085687 6 H s
1 -0.084167 1 C s 32 -0.080167 2 C px
Vector 6 Occ=2.000000D+00 E=-5.577486D-01
MO Center= 3.8D-01, -7.6D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301169 2 C s 64 -0.232910 3 C s
119 0.139739 7 H s 39 0.133451 2 C s
6 -0.129155 1 C s 129 -0.116413 8 H s
66 0.114959 3 C py 118 0.114481 7 H s
68 -0.110248 3 C s 31 -0.101753 2 C s
Vector 7 Occ=2.000000D+00 E=-4.711243D-01
MO Center= 4.6D-01, -3.6D-02, 8.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204984 3 C px 139 0.172838 9 H s
37 0.160155 2 C py 61 0.151380 3 C px
138 0.125309 9 H s 8 0.124600 1 C py
119 0.121859 7 H s 33 0.118347 2 C py
109 0.107360 6 H s 69 0.097932 3 C px
Vector 8 Occ=2.000000D+00 E=-4.274366D-01
MO Center= -3.4D-03, -3.3D-01, 2.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222293 3 C py 129 -0.181010 8 H s
36 0.173422 2 C px 62 0.163427 3 C py
7 -0.152345 1 C px 128 -0.124395 8 H s
32 0.121675 2 C px 37 -0.120007 2 C py
8 -0.116551 1 C py 70 0.114095 3 C py
Vector 9 Occ=2.000000D+00 E=-4.177979D-01
MO Center= -1.1D+00, 3.8D-01, -3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270701 1 C pz 99 -0.214396 5 H s
5 0.193150 1 C pz 13 0.164336 1 C pz
98 -0.151088 5 H s 109 0.132513 6 H s
38 0.110171 2 C pz 89 0.108148 4 H s
108 0.093172 6 H s 100 -0.092528 5 H s
Vector 10 Occ=2.000000D+00 E=-3.763903D-01
MO Center= -5.5D-01, 2.1D-01, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.223896 1 C py 109 0.179120 6 H s
89 -0.162973 4 H s 4 0.160874 1 C py
65 -0.154101 3 C px 12 0.149176 1 C py
108 0.129085 6 H s 37 -0.128221 2 C py
139 -0.119423 9 H s 61 -0.112528 3 C px
Vector 11 Occ=2.000000D+00 E=-3.493096D-01
MO Center= 3.3D-01, -3.4D-02, 5.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.179721 7 H s 7 0.175006 1 C px
36 -0.168533 2 C px 129 -0.144681 8 H s
139 0.135883 9 H s 118 -0.131944 7 H s
37 -0.130124 2 C py 3 0.120885 1 C px
65 0.118559 3 C px 32 -0.115808 2 C px
Vector 12 Occ=2.000000D+00 E=-2.624590D-01
MO Center= 5.3D-01, -1.9D-01, 3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274269 3 C pz 38 0.252986 2 C pz
71 0.234990 3 C pz 42 0.211698 2 C pz
63 0.182958 3 C pz 34 0.167591 2 C pz
99 0.107592 5 H s 100 0.095522 5 H s
9 -0.081517 1 C pz 98 0.069494 5 H s
Vector 13 Occ=0.000000D+00 E=-4.541403D-03
MO Center= -6.0D-01, 4.6D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.932047 1 C s 43 -3.674638 2 C s
72 2.521241 3 C s 44 1.762463 2 C px
121 -1.558614 7 H s 45 1.210072 2 C py
131 -1.074479 8 H s 101 -1.027360 5 H s
111 -1.016584 6 H s 91 -0.953766 4 H s
Vector 14 Occ=0.000000D+00 E=-2.398141D-03
MO Center= 4.9D-01, -3.5D-01, 3.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.074045 3 C s 43 -0.858516 2 C s
75 -0.764400 3 C pz 46 0.707276 2 C pz
101 0.694507 5 H s 91 -0.654977 4 H s
45 0.542025 2 C py 42 0.407371 2 C pz
71 -0.351016 3 C pz 16 -0.313051 1 C py
Vector 15 Occ=0.000000D+00 E= 1.536240D-02
MO Center= 4.9D-01, 3.9D-01, 6.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.093291 1 C s 121 2.418613 7 H s
72 -2.054238 3 C s 141 1.711284 9 H s
43 -1.515646 2 C s 91 -1.472089 4 H s
45 -1.129620 2 C py 101 -0.871203 5 H s
131 -0.616518 8 H s 111 -0.552573 6 H s
Vector 16 Occ=0.000000D+00 E= 1.742762D-02
MO Center= 4.8D-01, -8.5D-01, 2.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.691089 3 C s 43 -3.055567 2 C s
131 -2.448246 8 H s 111 1.470170 6 H s
141 -1.329439 9 H s 121 1.103072 7 H s
15 0.518901 1 C px 101 0.404689 5 H s
74 -0.402405 3 C py 16 -0.332884 1 C py
Vector 17 Occ=0.000000D+00 E= 3.565659D-02
MO Center= -1.3D+00, 8.8D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.895911 2 C s 72 -5.378350 3 C s
101 -4.029018 5 H s 111 2.859409 6 H s
17 -1.750408 1 C pz 45 -1.726124 2 C py
73 1.546607 3 C px 91 1.423758 4 H s
14 -1.207963 1 C s 46 0.773601 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.534161D-02
MO Center= 8.1D-01, -1.9D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.870965 9 H s 121 -5.046369 7 H s
131 -4.749902 8 H s 43 4.168409 2 C s
73 -3.650761 3 C px 44 3.215020 2 C px
74 -2.765405 3 C py 45 2.294717 2 C py
72 -1.593437 3 C s 111 1.515320 6 H s
Vector 19 Occ=0.000000D+00 E= 5.538492D-02
MO Center= -9.9D-01, -7.2D-01, 5.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.840051 4 H s 131 -3.661927 8 H s
111 -3.146526 6 H s 141 1.812072 9 H s
16 1.664555 1 C py 44 1.367814 2 C px
73 -1.369651 3 C px 74 -1.023960 3 C py
121 0.925980 7 H s 101 -0.672740 5 H s
Vector 20 Occ=0.000000D+00 E= 7.954824D-02
MO Center= -6.9D-01, 1.4D-01, 6.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.633484 2 C s 14 6.410061 1 C s
72 3.875750 3 C s 121 -3.129329 7 H s
15 3.054009 1 C px 44 2.940672 2 C px
101 2.626785 5 H s 17 2.135718 1 C pz
131 -1.959504 8 H s 45 1.610561 2 C py
Vector 21 Occ=0.000000D+00 E= 8.856492D-02
MO Center= 4.8D-01, -3.0D-01, -1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.829718 2 C s 72 -10.717661 3 C s
14 -8.585446 1 C s 45 -4.954289 2 C py
121 4.090199 7 H s 73 3.390765 3 C px
15 -2.708723 1 C px 44 -2.706043 2 C px
111 -2.195521 6 H s 141 -2.061770 9 H s
Vector 22 Occ=0.000000D+00 E= 8.931907D-02
MO Center= -2.3D-01, -3.4D-01, -3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.393515 2 C s 72 -13.491524 3 C s
14 -6.683097 1 C s 45 -6.456372 2 C py
16 3.585647 1 C py 121 3.515386 7 H s
73 3.311924 3 C px 91 2.991826 4 H s
74 -2.801923 3 C py 111 -2.692775 6 H s
Vector 23 Occ=0.000000D+00 E= 1.015987D-01
MO Center= -4.0D-01, 1.1D+00, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.892685 2 C s 14 -14.326015 1 C s
72 -8.195693 3 C s 73 4.481987 3 C px
15 -4.435399 1 C px 44 -4.356925 2 C px
45 -4.136015 2 C py 141 -3.960604 9 H s
121 3.758838 7 H s 131 3.508485 8 H s
Vector 24 Occ=0.000000D+00 E= 1.142261D-01
MO Center= 3.4D-01, 6.9D-02, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.408170 2 C s 14 10.425885 1 C s
44 6.443825 2 C px 73 -3.522579 3 C px
16 2.452659 1 C py 15 2.068669 1 C px
72 -1.963360 3 C s 141 1.936078 9 H s
68 -1.467271 3 C s 45 -1.393559 2 C py
Vector 25 Occ=0.000000D+00 E= 1.226664D-01
MO Center= -8.6D-01, 4.8D-01, -8.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.452647 1 C s 72 3.478446 3 C s
44 3.353993 2 C px 91 -3.244646 4 H s
111 -3.067688 6 H s 43 -2.500838 2 C s
101 -2.348406 5 H s 141 -2.350158 9 H s
45 1.675732 2 C py 121 -1.556788 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377161D-01
MO Center= 3.6D-01, 4.8D-01, 4.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 6.071993 7 H s 14 4.554338 1 C s
43 -3.444581 2 C s 45 -3.352830 2 C py
91 -2.891819 4 H s 131 -2.157086 8 H s
141 1.980965 9 H s 39 1.572487 2 C s
101 -1.562024 5 H s 73 -1.401898 3 C px
Vector 27 Occ=0.000000D+00 E= 1.381101D-01
MO Center= 2.7D-01, -3.0D-01, 1.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.580125 1 C s 72 -15.719082 3 C s
44 13.083499 2 C px 74 -7.333510 3 C py
15 6.878902 1 C px 43 -4.601750 2 C s
131 -4.239953 8 H s 17 2.762686 1 C pz
101 2.750470 5 H s 16 -2.685804 1 C py
Vector 28 Occ=0.000000D+00 E= 1.427491D-01
MO Center= 3.0D-01, -4.5D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.661472 3 C s 14 -7.668121 1 C s
111 4.221029 6 H s 141 -3.629687 9 H s
131 -3.051622 8 H s 101 -2.808422 5 H s
17 -2.563225 1 C pz 44 -2.563594 2 C px
91 2.279415 4 H s 68 -2.225661 3 C s
Vector 29 Occ=0.000000D+00 E= 1.468606D-01
MO Center= 4.1D-01, -1.0D+00, -2.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.473757 1 C s 44 9.805053 2 C px
131 -7.294680 8 H s 74 -6.550265 3 C py
72 -5.496921 3 C s 15 4.516983 1 C px
91 4.524254 4 H s 16 3.509550 1 C py
46 3.524564 2 C pz 43 -3.133549 2 C s
Vector 30 Occ=0.000000D+00 E= 1.595809D-01
MO Center= 6.2D-01, 3.6D-02, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.813990 3 C s 45 11.854329 2 C py
14 -11.659426 1 C s 73 -10.823572 3 C px
141 9.190222 9 H s 121 -8.720495 7 H s
131 -6.446482 8 H s 15 -4.111988 1 C px
101 2.974986 5 H s 91 -2.511763 4 H s
Vector 31 Occ=0.000000D+00 E= 1.653590D-01
MO Center= 1.0D-01, 4.2D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.605372 3 C s 43 -39.350691 2 C s
44 -13.611382 2 C px 74 12.542300 3 C py
45 12.064433 2 C py 14 -8.826379 1 C s
91 -6.651759 4 H s 101 5.300040 5 H s
131 4.786524 8 H s 17 4.301493 1 C pz
Vector 32 Occ=0.000000D+00 E= 1.825611D-01
MO Center= -1.0D+00, 3.6D-01, 4.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -4.461739 4 H s 45 4.140469 2 C py
131 4.018736 8 H s 121 -3.807022 7 H s
111 3.630789 6 H s 72 3.270631 3 C s
16 -2.763275 1 C py 74 2.502113 3 C py
110 -2.367012 6 H s 141 -2.060416 9 H s
Vector 33 Occ=0.000000D+00 E= 2.072877D-01
MO Center= -1.4D-01, -1.8D-01, -7.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.558406 1 C s 72 -22.476938 3 C s
44 13.942597 2 C px 15 7.471402 1 C px
45 -7.043240 2 C py 74 -7.004762 3 C py
73 3.795393 3 C px 68 3.383544 3 C s
100 -2.515765 5 H s 141 -2.354842 9 H s
Vector 34 Occ=0.000000D+00 E= 2.102336D-01
MO Center= -5.0D-02, 3.0D-01, -1.6D-02, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.276132 2 C s 14 -11.510171 1 C s
44 -5.267209 2 C px 73 4.684998 3 C px
72 -4.635844 3 C s 131 3.237301 8 H s
130 3.125246 8 H s 120 -3.026573 7 H s
15 -2.867682 1 C px 141 -2.725870 9 H s
Vector 35 Occ=0.000000D+00 E= 2.184917D-01
MO Center= 4.3D-01, -9.1D-02, -5.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.609034 2 C s 72 -49.669966 3 C s
14 -28.647334 1 C s 45 -16.819191 2 C py
74 -7.360715 3 C py 15 -7.012319 1 C px
73 6.839562 3 C px 121 6.166337 7 H s
44 -4.168586 2 C px 39 -4.088124 2 C s
Vector 36 Occ=0.000000D+00 E= 2.586138D-01
MO Center= -3.1D-01, 2.5D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.750093 1 C s 44 15.544546 2 C px
72 -10.872869 3 C s 43 -9.077078 2 C s
15 7.323976 1 C px 74 -6.631701 3 C py
121 -6.186033 7 H s 73 -5.450299 3 C px
131 -5.389846 8 H s 141 5.048661 9 H s
Vector 37 Occ=0.000000D+00 E= 2.856483D-01
MO Center= -1.1D+00, 2.6D-01, -8.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.174507 1 C s 72 -11.258963 3 C s
10 8.222108 1 C s 73 7.224476 3 C px
45 -7.122788 2 C py 39 -5.852275 2 C s
100 -5.339027 5 H s 121 4.962342 7 H s
43 -4.928654 2 C s 141 -4.721360 9 H s
Vector 38 Occ=0.000000D+00 E= 3.469852D-01
MO Center= 3.0D-01, -1.5D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.883734 1 C s 43 -15.767072 2 C s
44 13.498123 2 C px 73 -12.299118 3 C px
45 10.418584 2 C py 72 9.412309 3 C s
121 -7.664126 7 H s 131 -7.390106 8 H s
141 7.074161 9 H s 74 -6.328097 3 C py
Vector 39 Occ=0.000000D+00 E= 3.684290D-01
MO Center= 3.5D-01, -4.2D-01, 1.5D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.581631 3 C s 68 -9.041383 3 C s
39 7.833297 2 C s 14 -7.120866 1 C s
44 -6.171557 2 C px 43 -5.345387 2 C s
74 4.894246 3 C py 41 -4.215290 2 C py
70 -3.927789 3 C py 45 3.248878 2 C py
Vector 40 Occ=0.000000D+00 E= 4.066878D-01
MO Center= 1.3D-01, 2.0D-02, -9.3D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.940123 2 C s 72 -7.175668 3 C s
68 -6.190846 3 C s 14 -5.140277 1 C s
45 -4.934826 2 C py 121 2.692490 7 H s
64 2.287787 3 C s 44 -2.167996 2 C px
15 -2.010236 1 C px 10 1.742658 1 C s
Vector 41 Occ=0.000000D+00 E= 4.302393D-01
MO Center= -3.9D-01, 1.7D-01, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.896495 2 C s 14 -8.160228 1 C s
39 -5.502030 2 C s 73 -4.256374 3 C px
10 -3.617771 1 C s 141 3.611248 9 H s
121 -2.593896 7 H s 130 -2.489967 8 H s
35 2.465000 2 C s 100 2.306407 5 H s
Vector 42 Occ=0.000000D+00 E= 4.404076D-01
MO Center= -2.2D-02, 1.8D-01, -4.2D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.376356 2 C s 72 -12.370274 3 C s
14 -8.013522 1 C s 10 -5.954407 1 C s
45 -4.821329 2 C py 74 -3.663835 3 C py
110 2.945098 6 H s 121 2.755100 7 H s
120 2.671029 7 H s 131 -2.259271 8 H s
Vector 43 Occ=0.000000D+00 E= 4.626755D-01
MO Center= -5.9D-01, 1.9D-01, -1.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.261878 2 C s 72 -10.396815 3 C s
45 -5.262564 2 C py 68 -4.205727 3 C s
74 -4.031481 3 C py 44 3.785227 2 C px
91 3.630229 4 H s 16 3.074130 1 C py
131 -2.897602 8 H s 17 -2.843610 1 C pz
Vector 44 Occ=0.000000D+00 E= 4.735601D-01
MO Center= -4.3D-01, 2.4D-01, -1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.801443 2 C s 39 -4.303927 2 C s
16 -3.072410 1 C py 45 2.221418 2 C py
111 2.089804 6 H s 121 -1.964530 7 H s
73 1.925438 3 C px 120 -1.828822 7 H s
141 -1.633778 9 H s 140 -1.506540 9 H s
Vector 45 Occ=0.000000D+00 E= 5.081842D-01
MO Center= 2.1D-01, -2.9D-01, 1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.459383 2 C s 72 -21.178364 3 C s
10 -10.258990 1 C s 45 -6.236883 2 C py
14 -5.898291 1 C s 39 3.516705 2 C s
6 3.072583 1 C s 73 2.847872 3 C px
130 2.152382 8 H s 74 -2.056416 3 C py
Vector 46 Occ=0.000000D+00 E= 5.195334D-01
MO Center= -2.0D-01, -1.0D-01, -2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.154362 1 C s 72 -5.167488 3 C s
39 -3.923299 2 C s 14 3.607370 1 C s
45 -3.455435 2 C py 6 -2.830442 1 C s
100 -2.452139 5 H s 120 2.295825 7 H s
68 2.200517 3 C s 130 -1.907361 8 H s
Vector 47 Occ=0.000000D+00 E= 5.264850D-01
MO Center= 5.5D-01, 1.5D-01, 7.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.037853 3 C s 45 1.923673 2 C py
120 -1.654629 7 H s 10 -1.382803 1 C s
110 1.378753 6 H s 14 -1.261035 1 C s
43 1.263391 2 C s 13 -1.237168 1 C pz
121 -1.229316 7 H s 64 -1.020521 3 C s
Vector 48 Occ=0.000000D+00 E= 5.387871D-01
MO Center= 3.9D-01, -6.3D-01, 4.8D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.646708 3 C s 68 -11.102048 3 C s
39 8.267300 2 C s 43 -7.747960 2 C s
10 -6.074873 1 C s 64 3.733383 3 C s
44 -3.214777 2 C px 14 -3.067148 1 C s
35 -2.948095 2 C s 121 2.562670 7 H s
Vector 49 Occ=0.000000D+00 E= 5.499114D-01
MO Center= -1.9D-01, 1.7D-01, -1.8D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.668497 2 C s 10 9.294113 1 C s
72 -7.944358 3 C s 68 -5.234785 3 C s
140 3.213881 9 H s 6 -3.047150 1 C s
100 -2.387593 5 H s 74 -2.366107 3 C py
39 -2.330778 2 C s 14 -2.156313 1 C s
Vector 50 Occ=0.000000D+00 E= 5.598831D-01
MO Center= 1.7D-01, 4.2D-01, -3.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.128952 2 C s 14 -8.183274 1 C s
39 -6.921331 2 C s 10 -4.122264 1 C s
44 -3.658381 2 C px 120 2.724507 7 H s
72 -2.585062 3 C s 15 -2.299704 1 C px
73 2.271514 3 C px 100 2.220438 5 H s
Vector 51 Occ=0.000000D+00 E= 5.665587D-01
MO Center= -4.0D-01, 2.5D-01, 3.4D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.153707 1 C s 68 6.517873 3 C s
72 -6.292973 3 C s 44 5.488176 2 C px
110 -3.012677 6 H s 111 2.827358 6 H s
15 2.478939 1 C px 74 -2.291781 3 C py
12 2.170653 1 C py 121 -2.073663 7 H s
Vector 52 Occ=0.000000D+00 E= 5.802641D-01
MO Center= -8.1D-01, -4.4D-01, 1.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.143375 3 C s 43 11.065319 2 C s
10 -8.318537 1 C s 68 4.323444 3 C s
90 4.091093 4 H s 45 -3.427058 2 C py
14 -2.918382 1 C s 39 -2.746426 2 C s
91 -2.564635 4 H s 131 2.512751 8 H s
Vector 53 Occ=0.000000D+00 E= 5.988894D-01
MO Center= -3.5D-02, 1.4D-02, -4.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.866541 2 C s 39 -10.462642 2 C s
72 -9.983052 3 C s 14 -7.001730 1 C s
10 5.173630 1 C s 44 -3.450563 2 C px
45 -3.158248 2 C py 15 -3.042341 1 C px
68 2.789190 3 C s 11 2.532489 1 C px
Vector 54 Occ=0.000000D+00 E= 6.030124D-01
MO Center= 6.9D-02, 1.4D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.211261 2 C s 72 -11.070940 3 C s
39 -10.837344 2 C s 10 6.730005 1 C s
45 -4.245794 2 C py 14 -3.463684 1 C s
44 -3.359746 2 C px 15 -2.751373 1 C px
11 2.644980 1 C px 35 2.650609 2 C s
Vector 55 Occ=0.000000D+00 E= 6.449714D-01
MO Center= 4.4D-01, -1.2D-01, -3.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.849736 1 C s 39 -4.123730 2 C s
43 3.850136 2 C s 72 -3.490277 3 C s
100 -2.467925 5 H s 13 -1.728712 1 C pz
6 -1.690338 1 C s 14 1.545974 1 C s
35 1.299023 2 C s 27 -1.133870 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.755899D-01
MO Center= 3.7D-01, -2.8D-02, 9.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.843205 1 C s 43 -6.593876 2 C s
39 4.489086 2 C s 10 -4.098077 1 C s
44 2.974524 2 C px 72 2.351904 3 C s
73 -1.888309 3 C px 45 1.521566 2 C py
130 -1.366977 8 H s 6 1.299751 1 C s
Vector 57 Occ=0.000000D+00 E= 6.882711D-01
MO Center= 9.0D-01, -2.5D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.265714 1 C s 43 -11.573843 2 C s
44 10.005591 2 C px 73 -9.340644 3 C px
45 8.241304 2 C py 72 7.380663 3 C s
120 -6.212106 7 H s 130 -5.849953 8 H s
121 -5.705725 7 H s 10 5.665107 1 C s
Vector 58 Occ=0.000000D+00 E= 7.026922D-01
MO Center= -8.5D-01, 1.7D-01, -1.7D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.257512 1 C s 43 -13.043890 2 C s
10 -8.278357 1 C s 44 6.220926 2 C px
39 5.326968 2 C s 15 4.841416 1 C px
40 -3.707912 2 C px 11 -3.688720 1 C px
72 -3.596066 3 C s 100 -2.981754 5 H s
Vector 59 Occ=0.000000D+00 E= 7.227257D-01
MO Center= 7.6D-01, -2.0D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.128790 3 C s 43 -19.981744 2 C s
68 -15.549463 3 C s 39 14.936925 2 C s
41 -6.596871 2 C py 74 6.559279 3 C py
45 6.431358 2 C py 70 -6.436301 3 C py
44 -6.136291 2 C px 40 5.261809 2 C px
Vector 60 Occ=0.000000D+00 E= 7.837315D-01
MO Center= 1.6D-01, -1.3D-01, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.241476 2 C s 69 3.457913 3 C px
40 -3.270029 2 C px 41 -2.865183 2 C py
73 -2.702553 3 C px 68 -2.644317 3 C s
45 2.253127 2 C py 10 -2.196170 1 C s
121 -2.202940 7 H s 141 2.182121 9 H s
Vector 61 Occ=0.000000D+00 E= 8.015752D-01
MO Center= -3.3D-01, 4.3D-01, 7.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.591857 1 C s 43 -4.315379 2 C s
68 3.474322 3 C s 41 3.447366 2 C py
72 -2.800147 3 C s 10 -2.607456 1 C s
45 -2.144597 2 C py 12 -1.907149 1 C py
119 -1.762627 7 H s 44 1.674568 2 C px
Vector 62 Occ=0.000000D+00 E= 8.720998D-01
MO Center= -9.4D-01, 1.6D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -2.000703 3 C px 40 1.940202 2 C px
14 1.399560 1 C s 72 -1.396000 3 C s
41 1.332794 2 C py 39 1.147645 2 C s
70 -0.987803 3 C py 129 -0.880774 8 H s
120 -0.872690 7 H s 119 -0.813374 7 H s
Vector 63 Occ=0.000000D+00 E= 9.175209D-01
MO Center= 1.1D+00, -9.9D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.639180 1 C s 69 3.480602 3 C px
39 2.590843 2 C s 40 -2.479470 2 C px
43 -2.471445 2 C s 44 2.255228 2 C px
70 2.046104 3 C py 139 -1.672242 9 H s
41 -1.595597 2 C py 129 1.471620 8 H s
Vector 64 Occ=0.000000D+00 E= 9.395730D-01
MO Center= 1.4D-01, -3.8D-02, -5.9D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.461642 2 C s 10 8.185802 1 C s
72 4.668739 3 C s 40 4.447357 2 C px
11 3.029627 1 C px 41 2.762981 2 C py
14 -2.346218 1 C s 45 2.272101 2 C py
69 -2.249184 3 C px 68 1.917720 3 C s
Vector 65 Occ=0.000000D+00 E= 9.523471D-01
MO Center= -8.6D-02, 9.2D-03, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.518440 1 C s 40 3.195632 2 C px
14 -2.915531 1 C s 68 -2.511593 3 C s
39 -2.317599 2 C s 72 2.184806 3 C s
43 1.689342 2 C s 11 1.572750 1 C px
41 -1.195212 2 C py 44 -1.140343 2 C px
Vector 66 Occ=0.000000D+00 E= 9.827704D-01
MO Center= 7.6D-02, 4.6D-01, -4.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.362258 1 C s 43 -1.635200 2 C s
40 -1.462684 2 C px 109 1.406919 6 H s
27 -1.245201 1 C dyy 44 1.178905 2 C px
6 -1.163703 1 C s 68 1.059287 3 C s
42 -1.000754 2 C pz 28 -0.981581 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013440D+00
MO Center= 8.2D-01, -7.3D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.053347 2 C s 10 3.023192 1 C s
72 1.598235 3 C s 40 1.471387 2 C px
71 1.360140 3 C pz 137 -1.235201 8 H pz
14 -1.228986 1 C s 42 -1.109711 2 C pz
41 0.968076 2 C py 69 -0.846393 3 C px
Vector 68 Occ=0.000000D+00 E= 1.044475D+00
MO Center= -8.8D-02, 3.1D-02, 5.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.329013 2 C s 43 -4.721939 2 C s
72 4.599825 3 C s 41 -4.319963 2 C py
68 -3.068674 3 C s 35 -2.524109 2 C s
10 -2.181665 1 C s 12 1.949724 1 C py
45 1.763337 2 C py 58 -1.642558 2 C dzz
Vector 69 Occ=0.000000D+00 E= 1.091825D+00
MO Center= -7.4D-01, 1.0D-01, -1.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.119703 2 C s 72 -5.670059 3 C s
14 -5.224599 1 C s 68 -4.577830 3 C s
45 -3.188761 2 C py 12 -2.457674 1 C py
10 -1.817367 1 C s 16 1.804767 1 C py
89 -1.748961 4 H s 35 1.689759 2 C s
Vector 70 Occ=0.000000D+00 E= 1.105252D+00
MO Center= -1.4D-01, -5.9D-02, 4.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.710701 2 C s 10 -4.277607 1 C s
43 -2.533081 2 C s 35 -2.381836 2 C s
68 2.139586 3 C s 40 -1.923408 2 C px
13 -1.680899 1 C pz 86 -1.479603 3 C dyz
109 1.429953 6 H s 56 -1.393513 2 C dyy
Vector 71 Occ=0.000000D+00 E= 1.139977D+00
MO Center= -9.7D-02, -1.9D-01, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.511977 1 C s 41 2.706141 2 C py
70 2.627730 3 C py 40 -2.579908 2 C px
13 -2.151504 1 C pz 45 -1.885247 2 C py
68 1.873581 3 C s 72 -1.867636 3 C s
44 1.710880 2 C px 12 -1.629363 1 C py
Vector 72 Occ=0.000000D+00 E= 1.161760D+00
MO Center= -6.2D-01, 1.7D-01, -5.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.570722 2 C s 14 5.224470 1 C s
13 3.018772 1 C pz 12 -2.681251 1 C py
72 2.640904 3 C s 41 2.598791 2 C py
44 2.227305 2 C px 68 2.119716 3 C s
70 1.824060 3 C py 89 -1.828569 4 H s
Vector 73 Occ=0.000000D+00 E= 1.192404D+00
MO Center= -7.1D-01, 1.2D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.914411 1 C s 43 -5.236489 2 C s
72 4.971994 3 C s 11 4.201461 1 C px
35 -2.468262 2 C s 56 -2.145989 2 C dyy
40 1.793785 2 C px 6 -1.755416 1 C s
27 -1.605455 1 C dyy 14 1.586946 1 C s
Vector 74 Occ=0.000000D+00 E= 1.195815D+00
MO Center= -3.3D-01, 1.9D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.484122 3 C s 39 -3.803281 2 C s
64 -3.755331 3 C s 10 3.240058 1 C s
82 -2.609667 3 C dxx 40 2.379070 2 C px
87 -2.276222 3 C dzz 85 -2.143506 3 C dyy
12 -1.957174 1 C py 35 1.880465 2 C s
Vector 75 Occ=0.000000D+00 E= 1.219310D+00
MO Center= 5.7D-02, 4.5D-02, -7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.624599 3 C s 10 -3.605076 1 C s
43 -2.980733 2 C s 69 -2.401626 3 C px
6 1.806071 1 C s 29 1.782941 1 C dzz
41 1.719314 2 C py 64 -1.593182 3 C s
39 -1.535426 2 C s 26 1.503679 1 C dxz
Vector 76 Occ=0.000000D+00 E= 1.282599D+00
MO Center= 4.8D-01, 4.0D-02, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.366780 3 C s 64 -1.928977 3 C s
72 -1.864690 3 C s 85 -1.783662 3 C dyy
83 -1.492944 3 C dxy 130 -1.499313 8 H s
53 -1.439125 2 C dxx 82 -1.388711 3 C dxx
129 1.287273 8 H s 74 -1.248450 3 C py
Vector 77 Occ=0.000000D+00 E= 1.304062D+00
MO Center= -1.5D-01, -5.3D-02, -4.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.003438 3 C s 10 -8.919361 1 C s
72 -8.305397 3 C s 43 5.994994 2 C s
40 -4.924216 2 C px 39 -4.342151 2 C s
70 3.855314 3 C py 11 -3.611955 1 C px
41 3.128047 2 C py 69 -2.426113 3 C px
Vector 78 Occ=0.000000D+00 E= 1.315978D+00
MO Center= -3.8D-01, 5.4D-01, -3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.872546 1 C s 40 6.078267 2 C px
68 -5.605479 3 C s 72 4.610519 3 C s
43 -3.538708 2 C s 70 -2.483448 3 C py
41 -2.278120 2 C py 27 -1.650924 1 C dyy
44 -1.587560 2 C px 12 1.351066 1 C py
Vector 79 Occ=0.000000D+00 E= 1.378413D+00
MO Center= -4.1D-01, 2.7D-01, 8.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.542808 2 C s 43 -6.679986 2 C s
72 4.886081 3 C s 41 -2.121745 2 C py
57 -1.993908 2 C dyz 69 1.854410 3 C px
110 1.792663 6 H s 10 -1.735324 1 C s
82 -1.688505 3 C dxx 45 1.646954 2 C py
Vector 80 Occ=0.000000D+00 E= 1.388681D+00
MO Center= -1.7D-01, 1.9D-01, -4.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.164760 2 C s 43 -13.204979 2 C s
72 9.609354 3 C s 68 -8.914847 3 C s
41 -3.698423 2 C py 35 -3.632882 2 C s
58 -3.201560 2 C dzz 24 -2.754154 1 C dxx
56 -2.765007 2 C dyy 6 -2.533873 1 C s
Vector 81 Occ=0.000000D+00 E= 1.406745D+00
MO Center= -4.4D-01, 1.2D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.733240 3 C s 43 -6.412994 2 C s
68 -3.403494 3 C s 45 2.637606 2 C py
70 -2.427841 3 C py 13 2.244951 1 C pz
74 2.146046 3 C py 41 -2.125980 2 C py
89 -2.101316 4 H s 83 1.997029 3 C dxy
Vector 82 Occ=0.000000D+00 E= 1.418575D+00
MO Center= 3.9D-01, 6.3D-02, -1.7D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.515873 1 C s 43 4.292370 2 C s
39 -4.063337 2 C s 72 -3.285418 3 C s
68 -3.088899 3 C s 27 -1.925230 1 C dyy
129 -1.925920 8 H s 140 1.904350 9 H s
139 1.708188 9 H s 83 1.633095 3 C dxy
Vector 83 Occ=0.000000D+00 E= 1.443627D+00
MO Center= -6.9D-01, 9.2D-02, -1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.477659 2 C s 72 4.371465 3 C s
28 4.206552 1 C dyz 10 -3.921191 1 C s
43 -3.782556 2 C s 109 -3.341855 6 H s
68 -2.971704 3 C s 89 2.711244 4 H s
12 2.529750 1 C py 64 2.058267 3 C s
Vector 84 Occ=0.000000D+00 E= 1.446834D+00
MO Center= -2.3D-01, 9.4D-02, 2.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.529782 1 C s 39 -6.914801 2 C s
68 4.913960 3 C s 29 -4.212019 1 C dzz
72 -3.854070 3 C s 43 3.674115 2 C s
6 -3.624963 1 C s 44 3.305664 2 C px
41 3.231493 2 C py 99 3.186017 5 H s
Vector 85 Occ=0.000000D+00 E= 1.480046D+00
MO Center= 4.8D-01, -3.7D-01, 3.4D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.713298 3 C s 10 8.949896 1 C s
39 -7.233090 2 C s 72 -6.825363 3 C s
85 -4.744361 3 C dyy 64 -4.282541 3 C s
35 3.763154 2 C s 6 -3.398171 1 C s
82 -3.156687 3 C dxx 43 3.064112 2 C s
Vector 86 Occ=0.000000D+00 E= 1.508427D+00
MO Center= 5.4D-01, -9.8D-01, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.798392 1 C s 68 7.677307 3 C s
44 6.000301 2 C px 43 -4.822799 2 C s
130 -3.951354 8 H s 39 -3.674250 2 C s
73 -3.073006 3 C px 129 -2.912917 8 H s
121 -2.763634 7 H s 74 -2.704136 3 C py
Vector 87 Occ=0.000000D+00 E= 1.517814D+00
MO Center= 1.0D-01, 1.8D-01, -9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.482835 2 C s 26 3.227579 1 C dxz
99 -3.032329 5 H s 55 2.327305 2 C dxz
68 -2.062945 3 C s 120 -1.951468 7 H s
14 1.824902 1 C s 43 -1.795020 2 C s
107 -1.795831 5 H pz 29 1.739771 1 C dzz
Vector 88 Occ=0.000000D+00 E= 1.535440D+00
MO Center= 2.4D-02, 3.1D-01, 6.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.401251 2 C s 14 -11.238988 1 C s
39 -9.319517 2 C s 72 -5.921263 3 C s
10 -5.623837 1 C s 44 -5.097102 2 C px
45 -4.383695 2 C py 73 4.288723 3 C px
120 3.537281 7 H s 68 3.198922 3 C s
Vector 89 Occ=0.000000D+00 E= 1.545892D+00
MO Center= -3.4D-01, -2.3D-01, -4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.129158 1 C s 14 5.359266 1 C s
39 -3.305956 2 C s 90 -2.586972 4 H s
83 -2.563640 3 C dxy 100 -2.335408 5 H s
129 2.259609 8 H s 70 2.084535 3 C py
73 1.932561 3 C px 11 -1.873320 1 C px
Vector 90 Occ=0.000000D+00 E= 1.592283D+00
MO Center= -6.1D-01, 1.1D-01, -8.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.696810 1 C s 6 6.208228 1 C s
10 -5.394247 1 C s 27 4.333210 1 C dyy
109 -4.011716 6 H s 72 -3.772921 3 C s
29 3.419714 1 C dzz 39 3.086889 2 C s
24 2.681141 1 C dxx 139 2.591271 9 H s
Vector 91 Occ=0.000000D+00 E= 1.709687D+00
MO Center= -3.1D-01, 4.5D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.006756 1 C s 54 4.969019 2 C dxy
10 -4.399640 1 C s 25 4.114367 1 C dxy
6 3.748642 1 C s 89 -3.367548 4 H s
27 3.211308 1 C dyy 43 -2.969629 2 C s
56 -2.823077 2 C dyy 24 2.577080 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.867964D+00
MO Center= 1.8D-01, -3.1D-02, -1.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.991354 7 H s 56 -7.245681 2 C dyy
82 6.646795 3 C dxx 139 -6.462231 9 H s
54 -5.850669 2 C dxy 10 -5.614888 1 C s
35 -4.082021 2 C s 72 -3.057857 3 C s
39 3.015216 2 C s 64 2.891221 3 C s
Vector 93 Occ=0.000000D+00 E= 1.984170D+00
MO Center= 4.4D-01, -3.6D-02, 3.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.638321 2 C dxx 64 -6.520375 3 C s
129 6.408226 8 H s 43 5.993243 2 C s
85 -5.937110 3 C dyy 6 -5.821928 1 C s
14 -5.660138 1 C s 10 5.611373 1 C s
82 -5.356609 3 C dxx 35 4.783251 2 C s
Vector 94 Occ=0.000000D+00 E= 2.610290D+00
MO Center= -9.3D-01, 4.8D-01, -6.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.160757 2 C s 72 -4.219809 3 C s
109 -3.309251 6 H s 99 1.602595 5 H s
12 1.424812 1 C py 45 -1.417539 2 C py
14 -1.368309 1 C s 39 -1.259686 2 C s
108 1.156047 6 H s 13 1.115518 1 C pz
Vector 95 Occ=0.000000D+00 E= 2.659691D+00
MO Center= -1.0D+00, -1.2D-01, -9.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.437280 2 C s 68 -3.315143 3 C s
89 3.325478 4 H s 10 -2.517661 1 C s
139 -2.369707 9 H s 43 -2.274078 2 C s
82 2.158101 3 C dxx 99 -2.148121 5 H s
72 2.000143 3 C s 35 -1.961241 2 C s
Vector 96 Occ=0.000000D+00 E= 2.748915D+00
MO Center= 5.7D-01, -1.9D-01, 6.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.465408 7 H s 129 -3.827661 8 H s
39 2.536053 2 C s 35 -2.277826 2 C s
10 -2.199007 1 C s 56 -2.110839 2 C dyy
64 1.970520 3 C s 41 -1.487868 2 C py
82 1.374950 3 C dxx 70 -1.322362 3 C py
Vector 97 Occ=0.000000D+00 E= 2.763877D+00
MO Center= 3.8D-01, 3.7D-02, 6.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.510908 6 H s 43 1.414495 2 C s
38 1.124843 2 C pz 72 -1.066706 3 C s
67 1.007565 3 C pz 14 -0.942269 1 C s
34 -0.909041 2 C pz 68 -0.861047 3 C s
99 0.863924 5 H s 12 0.821668 1 C py
Vector 98 Occ=0.000000D+00 E= 2.817627D+00
MO Center= 7.9D-01, -1.5D-01, 2.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.752470 3 C s 139 3.982255 9 H s
43 -3.351301 2 C s 68 -2.622776 3 C s
14 -2.546114 1 C s 45 2.551921 2 C py
119 2.379653 7 H s 39 2.261618 2 C s
129 2.204228 8 H s 41 -2.125161 2 C py
Vector 99 Occ=0.000000D+00 E= 2.892843D+00
MO Center= 6.5D-01, -3.3D-01, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.486962 2 C s 72 -1.458075 3 C s
89 -1.277942 4 H s 38 1.242263 2 C pz
67 -1.187196 3 C pz 139 -1.025944 9 H s
63 0.862861 3 C pz 34 -0.845826 2 C pz
14 -0.823620 1 C s 86 -0.730240 3 C dyz
Vector 100 Occ=0.000000D+00 E= 2.959077D+00
MO Center= 4.4D-01, -1.8D-01, 3.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.747014 2 C s 139 -3.314138 9 H s
69 3.033121 3 C px 119 2.709656 7 H s
6 2.650922 1 C s 89 -2.539017 4 H s
41 -2.416893 2 C py 35 -2.321183 2 C s
68 -2.207389 3 C s 99 -2.072555 5 H s
Vector 101 Occ=0.000000D+00 E= 3.022945D+00
MO Center= -5.5D-01, 6.4D-02, -8.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.291422 1 C s 43 -4.164087 2 C s
129 4.095877 8 H s 109 4.032516 6 H s
99 3.888375 5 H s 6 -3.802098 1 C s
64 -3.785396 3 C s 89 3.202297 4 H s
82 -2.692758 3 C dxx 85 -2.597382 3 C dyy
Vector 102 Occ=0.000000D+00 E= 3.104804D+00
MO Center= -3.3D-02, 4.6D-02, 5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.704263 4 H s 12 1.527634 1 C py
109 -1.406280 6 H s 51 -0.950051 2 C dyz
119 -0.936982 7 H s 139 0.930128 9 H s
10 0.910492 1 C s 35 0.867370 2 C s
54 0.858593 2 C dxy 82 -0.828811 3 C dxx
Vector 103 Occ=0.000000D+00 E= 3.155293D+00
MO Center= -5.1D-01, 1.7D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.527039 1 C s 99 -2.428584 5 H s
119 -1.505913 7 H s 53 1.488073 2 C dxx
40 1.340343 2 C px 13 -1.276722 1 C pz
35 1.204682 2 C s 72 1.190242 3 C s
70 -1.096471 3 C py 85 -0.992889 3 C dyy
Vector 104 Occ=0.000000D+00 E= 3.160632D+00
MO Center= 2.8D-01, -2.5D-01, 4.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.376037 1 C s 40 1.684657 2 C px
39 -1.595253 2 C s 43 1.351415 2 C s
70 -1.280833 3 C py 119 -1.104608 7 H s
35 1.083835 2 C s 85 -1.070309 3 C dyy
14 -1.029229 1 C s 54 1.021564 2 C dxy
Vector 105 Occ=0.000000D+00 E= 3.168029D+00
MO Center= 6.5D-01, -4.5D-01, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.071513 2 C s 72 -1.875450 3 C s
64 1.333467 3 C s 139 -1.280099 9 H s
82 1.245749 3 C dxx 99 -1.017961 5 H s
80 0.863243 3 C dyz 39 -0.791574 2 C s
6 0.786648 1 C s 78 0.781179 3 C dxz
Vector 106 Occ=0.000000D+00 E= 3.194655D+00
MO Center= 3.6D-02, 7.4D-02, -3.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.941613 1 C s 119 -2.417348 7 H s
68 2.327245 3 C s 40 2.189567 2 C px
64 -1.878025 3 C s 69 -1.650904 3 C px
109 -1.593999 6 H s 41 1.470680 2 C py
139 1.462564 9 H s 85 -1.326223 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.229207D+00
MO Center= -4.0D-01, 2.7D-02, -8.4D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.756619 3 C s 89 1.768744 4 H s
25 -1.665622 1 C dxy 43 -1.650681 2 C s
14 1.389696 1 C s 41 1.363446 2 C py
83 -1.177182 3 C dxy 69 -1.171205 3 C px
39 -1.107500 2 C s 28 0.958946 1 C dyz
Vector 108 Occ=0.000000D+00 E= 3.271963D+00
MO Center= 4.0D-03, 2.8D-03, -3.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.849775 3 C s 40 1.774052 2 C px
10 1.513326 1 C s 69 -1.374578 3 C px
83 -1.256934 3 C dxy 119 -1.232347 7 H s
41 1.177176 2 C py 26 1.044518 1 C dxz
43 -0.987108 2 C s 85 -0.942579 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.380489D+00
MO Center= 4.4D-01, 2.2D-01, 2.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.731790 1 C s 40 2.988891 2 C px
39 -2.856748 2 C s 72 1.843654 3 C s
85 -1.782701 3 C dyy 129 1.691941 8 H s
53 1.591104 2 C dxx 120 -1.567584 7 H s
35 1.518858 2 C s 45 1.510085 2 C py
Vector 110 Occ=0.000000D+00 E= 3.410026D+00
MO Center= -8.6D-02, -1.3D-01, 9.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.349890 1 C s 72 4.965457 3 C s
40 3.823412 2 C px 43 -3.640281 2 C s
68 -3.111266 3 C s 11 2.569732 1 C px
6 -1.756703 1 C s 70 -1.663263 3 C py
27 -1.638647 1 C dyy 45 1.515187 2 C py
Vector 111 Occ=0.000000D+00 E= 3.430438D+00
MO Center= 1.1D-02, 1.0D-01, -1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.830806 3 C s 72 -2.928552 3 C s
44 2.075789 2 C px 41 1.968990 2 C py
109 -1.949738 6 H s 43 1.741856 2 C s
39 -1.694881 2 C s 10 -1.671343 1 C s
6 1.531442 1 C s 69 -1.500550 3 C px
Vector 112 Occ=0.000000D+00 E= 3.489604D+00
MO Center= 3.0D-02, -1.8D-01, 3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.941276 9 H s 64 -1.885568 3 C s
65 -1.780780 3 C px 82 -1.642153 3 C dxx
145 -1.612798 9 H px 25 1.357017 1 C dxy
39 1.219699 2 C s 41 -1.068253 2 C py
129 0.992054 8 H s 28 0.955405 1 C dyz
Vector 113 Occ=0.000000D+00 E= 3.523126D+00
MO Center= -3.8D-01, 1.8D-01, -3.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.211095 4 H s 109 2.198104 6 H s
129 -1.923447 8 H s 13 -1.895239 1 C pz
27 -1.801332 1 C dyy 64 1.654168 3 C s
72 -1.600378 3 C s 43 1.564630 2 C s
6 -1.539065 1 C s 9 -1.484353 1 C pz
Vector 114 Occ=0.000000D+00 E= 3.553666D+00
MO Center= -3.7D-01, 1.1D-01, -8.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.309673 4 H s 68 -2.071631 3 C s
9 -1.641040 1 C pz 39 1.602442 2 C s
64 1.580527 3 C s 129 -1.580274 8 H s
26 1.530116 1 C dxz 99 -1.428211 5 H s
12 1.417328 1 C py 8 1.400128 1 C py
Vector 115 Occ=0.000000D+00 E= 3.598304D+00
MO Center= -5.3D-02, -2.8D-02, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.939384 5 H s 39 2.664987 2 C s
43 -2.339254 2 C s 129 -2.062899 8 H s
9 2.011421 1 C pz 66 -1.865431 3 C py
119 -1.486025 7 H s 109 -1.381087 6 H s
83 1.365410 3 C dxy 13 1.346773 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.623531D+00
MO Center= -6.3D-01, 3.0D-01, -8.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.094912 6 H s 8 -2.563346 1 C py
39 2.347732 2 C s 12 -2.306858 1 C py
14 2.158798 1 C s 28 -2.157532 1 C dyz
89 -2.165615 4 H s 53 1.715525 2 C dxx
119 -1.523656 7 H s 11 -1.421120 1 C px
Vector 117 Occ=0.000000D+00 E= 3.661970D+00
MO Center= -6.8D-02, -7.7D-03, -1.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.529976 8 H s 64 4.397687 3 C s
43 3.781066 2 C s 85 3.623165 3 C dyy
39 -3.468131 2 C s 53 -3.379973 2 C dxx
139 -3.071363 9 H s 14 -2.937677 1 C s
82 2.932368 3 C dxx 119 2.738224 7 H s
Vector 118 Occ=0.000000D+00 E= 3.677387D+00
MO Center= 4.3D-01, -1.1D-01, 4.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.096200 2 C s 64 -1.784785 3 C s
89 1.760402 4 H s 43 -1.716979 2 C s
82 -1.522478 3 C dxx 139 1.510791 9 H s
57 -1.355921 2 C dyz 72 1.352414 3 C s
55 1.133271 2 C dxz 85 -1.116316 3 C dyy
Vector 119 Occ=0.000000D+00 E= 3.740703D+00
MO Center= -3.8D-01, 2.0D-01, 2.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.317764 2 C dxy 119 -2.461352 7 H s
37 1.969854 2 C py 25 1.830987 1 C dxy
83 -1.521673 3 C dxy 28 1.436324 1 C dyz
12 1.251701 1 C py 66 1.078729 3 C py
72 -1.079849 3 C s 126 0.929340 7 H py
Vector 120 Occ=0.000000D+00 E= 3.778040D+00
MO Center= 1.1D-01, -6.0D-02, 1.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.098931 2 C dxy 68 2.973707 3 C s
83 -2.920230 3 C dxy 14 2.887063 1 C s
41 2.608744 2 C py 44 2.429597 2 C px
139 2.434821 9 H s 70 2.089202 3 C py
72 -2.006221 3 C s 129 2.000256 8 H s
Vector 121 Occ=0.000000D+00 E= 3.813475D+00
MO Center= -3.5D-01, 1.1D-01, -7.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.963541 7 H s 56 -3.432189 2 C dyy
43 -2.559483 2 C s 54 -2.211317 2 C dxy
35 -1.976250 2 C s 129 1.957413 8 H s
82 1.829697 3 C dxx 39 1.808456 2 C s
72 1.650934 3 C s 14 1.634104 1 C s
Vector 122 Occ=0.000000D+00 E= 3.834449D+00
MO Center= -3.5D-01, -9.0D-02, 1.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.747472 9 H s 82 -3.211680 3 C dxx
119 -2.307433 7 H s 65 -2.020410 3 C px
56 1.862755 2 C dyy 54 1.754711 2 C dxy
64 -1.443001 3 C s 145 -1.353832 9 H px
43 -1.064606 2 C s 40 -0.808439 2 C px
Vector 123 Occ=0.000000D+00 E= 3.936694D+00
MO Center= 9.8D-01, -2.7D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.202391 2 C s 72 -0.878570 3 C s
14 -0.802561 1 C s 55 0.721639 2 C dxz
124 0.678895 7 H pz 134 0.667953 8 H pz
144 0.638410 9 H pz 127 -0.579577 7 H pz
137 -0.577810 8 H pz 86 -0.525155 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.961193D+00
MO Center= -4.5D-01, 1.6D-01, -2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.748468 3 C s 39 -1.112276 2 C s
72 1.035745 3 C s 10 -0.939406 1 C s
6 0.915501 1 C s 56 0.907591 2 C dyy
29 0.846882 1 C dzz 99 -0.728590 5 H s
65 0.667657 3 C px 102 -0.652216 5 H px
Vector 125 Occ=0.000000D+00 E= 3.974248D+00
MO Center= 2.0D-01, -4.5D-01, 4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.852447 2 C s 14 -1.525525 1 C s
10 -0.889088 1 C s 53 -0.736034 2 C dxx
143 -0.669361 9 H py 129 -0.576128 8 H s
90 0.552571 4 H s 83 0.500623 3 C dxy
132 -0.481124 8 H px 70 -0.475026 3 C py
Vector 126 Occ=0.000000D+00 E= 3.997238D+00
MO Center= 1.1D+00, -5.9D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.914499 3 C dxz 78 0.884994 3 C dxz
144 -0.846665 9 H pz 147 0.774924 9 H pz
68 -0.651554 3 C s 14 -0.581173 1 C s
54 -0.490286 2 C dxy 57 0.488610 2 C dyz
82 0.484250 3 C dxx 119 0.441329 7 H s
Vector 127 Occ=0.000000D+00 E= 4.007106D+00
MO Center= 3.7D-01, -2.0D-02, 7.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.471394 3 C s 43 -1.021303 2 C s
124 -0.752098 7 H pz 45 0.686615 2 C py
134 0.681891 8 H pz 127 0.641425 7 H pz
57 -0.561433 2 C dyz 51 0.556945 2 C dyz
137 -0.554110 8 H pz 40 0.488171 2 C px
Vector 128 Occ=0.000000D+00 E= 4.043091D+00
MO Center= -5.2D-01, 2.4D-01, 7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.351409 2 C s 14 -2.851432 1 C s
54 2.335090 2 C dxy 72 -2.170683 3 C s
10 -1.796516 1 C s 82 -1.584897 3 C dxx
139 1.553171 9 H s 45 -1.267879 2 C py
119 -1.139153 7 H s 40 -1.054423 2 C px
Vector 129 Occ=0.000000D+00 E= 4.050345D+00
MO Center= -6.6D-01, 3.6D-01, -4.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.351804 3 C s 14 -3.750006 1 C s
39 2.891759 2 C s 45 1.834501 2 C py
43 -1.772885 2 C s 68 -1.704223 3 C s
11 1.360386 1 C px 6 -1.322476 1 C s
27 -1.293617 1 C dyy 40 1.284716 2 C px
Vector 130 Occ=0.000000D+00 E= 4.113986D+00
MO Center= -1.3D+00, 4.9D-01, 1.5D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.990298 1 C pz 43 -0.926124 2 C s
14 0.873256 1 C s 114 0.715698 6 H pz
72 0.683016 3 C s 117 -0.668715 6 H pz
64 0.648631 3 C s 119 0.626211 7 H s
56 -0.613217 2 C dyy 20 0.596777 1 C dxz
Vector 131 Occ=0.000000D+00 E= 4.135796D+00
MO Center= -9.5D-01, 2.5D-02, -3.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.129897 2 C s 43 1.089505 2 C s
12 1.064351 1 C py 64 -1.005224 3 C s
14 -0.967352 1 C s 40 0.913950 2 C px
56 0.863754 2 C dyy 35 0.845220 2 C s
10 0.811536 1 C s 103 0.804885 5 H py
Vector 132 Occ=0.000000D+00 E= 4.158158D+00
MO Center= 1.4D-01, 8.9D-02, -7.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.415934 2 C s 10 -2.949400 1 C s
119 2.948858 7 H s 56 -2.660288 2 C dyy
35 -1.914615 2 C s 54 -1.863292 2 C dxy
14 1.852702 1 C s 40 -1.772278 2 C px
43 -1.655094 2 C s 82 1.559556 3 C dxx
Vector 133 Occ=0.000000D+00 E= 4.190077D+00
MO Center= -4.9D-01, -7.6D-02, -6.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.299333 3 C s 10 -2.211885 1 C s
39 -1.831195 2 C s 72 -1.659697 3 C s
70 1.334610 3 C py 40 -1.313415 2 C px
11 -1.268516 1 C px 41 1.239722 2 C py
43 1.174328 2 C s 56 0.968165 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.239955D+00
MO Center= 1.9D-01, 3.9D-01, -2.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.486226 3 C s 39 -4.778300 2 C s
72 -2.480959 3 C s 41 2.420477 2 C py
53 2.223141 2 C dxx 43 2.168266 2 C s
64 -2.113107 3 C s 85 -2.053403 3 C dyy
35 1.849735 2 C s 70 1.804045 3 C py
Vector 135 Occ=0.000000D+00 E= 4.438630D+00
MO Center= 1.9D-02, 1.9D-02, -1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.233950 2 C s 14 2.789033 1 C s
139 2.787455 9 H s 68 -2.316229 3 C s
43 -2.295679 2 C s 82 -2.102871 3 C dxx
119 -2.088720 7 H s 129 1.760828 8 H s
54 1.398435 2 C dxy 64 -1.263438 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642207D+00
MO Center= 7.2D-01, -3.5D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.259653 1 C s 43 -3.777470 2 C s
129 -2.410619 8 H s 68 2.098963 3 C s
53 -1.963895 2 C dxx 85 1.967401 3 C dyy
44 1.883400 2 C px 35 -1.833218 2 C s
139 -1.739514 9 H s 6 1.636460 1 C s
Vector 137 Occ=0.000000D+00 E= 4.907556D+00
MO Center= 6.0D-02, 3.5D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.107325 2 C dxx 6 2.033044 1 C s
10 -1.812573 1 C s 139 -1.807965 9 H s
7 1.663744 1 C px 24 1.635395 1 C dxx
36 1.479751 2 C px 64 1.351889 3 C s
82 1.352521 3 C dxx 35 -1.262325 2 C s
Vector 138 Occ=0.000000D+00 E= 5.060812D+00
MO Center= -1.6D-01, -4.7D-01, 8.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.753091 2 C px 14 1.497450 1 C s
73 -1.032453 3 C px 74 -1.032348 3 C py
130 -0.971196 8 H s 66 0.939854 3 C py
72 -0.865189 3 C s 140 0.859622 9 H s
89 -0.759490 4 H s 9 0.736907 1 C pz
Vector 139 Occ=0.000000D+00 E= 5.071706D+00
MO Center= -1.1D+00, 4.3D-01, -2.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.462246 2 C s 72 -2.174669 3 C s
9 1.212588 1 C pz 109 -0.950345 6 H s
45 -0.896610 2 C py 73 0.869668 3 C px
99 0.856576 5 H s 119 0.853190 7 H s
104 0.838525 5 H pz 39 -0.822477 2 C s
Vector 140 Occ=0.000000D+00 E= 5.164509D+00
MO Center= -6.2D-01, -1.0D-01, 9.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.188082 2 C dxy 119 -2.494660 7 H s
43 -2.139212 2 C s 66 1.785560 3 C py
37 1.645975 2 C py 139 1.619117 9 H s
72 1.513190 3 C s 82 -1.412958 3 C dxx
8 1.388609 1 C py 129 1.111014 8 H s
Vector 141 Occ=0.000000D+00 E= 5.195362D+00
MO Center= 8.2D-01, 4.5D-03, 9.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.999490 2 C py 83 -1.749470 3 C dxy
65 -1.739942 3 C px 56 -1.726211 2 C dyy
66 1.686071 3 C py 35 -1.675604 2 C s
43 -1.314610 2 C s 64 1.299675 3 C s
48 1.266040 2 C dxy 39 1.194892 2 C s
Vector 142 Occ=0.000000D+00 E= 8.652438D+00
MO Center= 6.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.360387 3 C s 39 4.669323 2 C s
43 -4.670415 2 C s 35 4.462227 2 C s
68 3.457487 3 C s 14 2.738127 1 C s
76 -2.287735 3 C dxx 79 -2.259651 3 C dyy
81 -2.264446 3 C dzz 47 -2.226110 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.810797D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.028833 1 C s 6 6.636791 1 C s
21 -3.160217 1 C dyy 23 -3.168761 1 C dzz
18 -3.127276 1 C dxx 27 -2.505318 1 C dyy
29 -2.409830 1 C dzz 24 -2.394654 1 C dxx
43 -2.208820 2 C s 2 -1.793247 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949736D+00
MO Center= 6.2D-01, -1.6D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.782306 2 C s 68 -5.914857 3 C s
35 4.389754 2 C s 64 -4.275199 3 C s
72 3.503498 3 C s 43 -3.483508 2 C s
10 -2.320381 1 C s 50 -2.310779 2 C dyy
52 -2.300070 2 C dzz 47 -2.266588 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463823D+01
MO Center= 6.7D-01, -2.5D-01, 8.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.461436 2 C s 64 5.018462 3 C s
39 4.993218 2 C s 68 4.682381 3 C s
35 3.477893 2 C s 60 -3.295430 3 C s
14 3.249028 1 C s 31 -2.856862 2 C s
53 -2.018693 2 C dxx 56 -1.996703 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531055D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.559817 1 C s 6 5.754405 1 C s
2 -4.423950 1 C s 39 -3.031030 2 C s
27 -2.788172 1 C dyy 23 -2.715515 1 C dzz
21 -2.696035 1 C dyy 18 -2.657832 1 C dxx
24 -2.634714 1 C dxx 29 -2.593214 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561287D+01
MO Center= 6.3D-01, -1.4D-01, 7.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.037347 2 C s 68 -6.833559 3 C s
43 -5.123950 2 C s 72 4.654600 3 C s
35 4.180864 2 C s 64 -3.735225 3 C s
31 -3.381729 2 C s 60 3.048799 3 C s
53 -2.459684 2 C dxx 58 -2.298776 2 C dzz
center of mass
--------------
x = 0.05158950 y = -0.00200053 z = 0.00561529
moments of inertia (a.u.)
------------------
69.441163601811 59.487154859860 -19.438692853291
59.487154859860 165.194430343493 9.798928220515
-19.438692853291 9.798928220515 218.223341457422
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138789 -0.069394 -0.069394 -0.000000
1 0 1 0 0.079899 0.039949 0.039949 -0.000000
1 0 0 1 -0.029012 -0.014506 -0.014506 0.000000
2 2 0 0 -14.600965 -58.014724 -58.014724 101.428483
2 1 1 0 0.041147 17.739670 17.739670 -35.438193
2 1 0 1 0.201734 -6.009783 -6.009783 12.221299
2 0 2 0 -14.248341 -28.818406 -28.818406 43.388470
2 0 1 1 -0.107337 3.016648 3.016648 -6.140634
2 0 0 2 -16.369918 -11.778113 -11.778113 7.186307
Task times cpu: 17.5s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17395383 0.38277629 -0.14293013
2 C 6.0000 0.31645117 0.35281529 0.00627188
3 C 6.0000 1.05029717 -0.74332771 0.15787288
4 H 1.0000 -1.62502183 -0.54964871 0.20404788
5 H 1.0000 -1.45700783 0.49534729 -1.19272013
6 H 1.0000 -1.61565883 1.20643429 0.41739988
7 H 1.0000 0.81592817 1.31699329 -0.00454512
8 H 1.0000 0.60051417 -1.72871171 0.17717388
9 H 1.0000 2.12447917 -0.69399771 0.27135588
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8685735891
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81265
13 Bend 2 1 6 111.53989
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62063
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12107
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 18.41780
24 Torsion 3 2 1 5 -100.00214
25 Torsion 3 2 1 6 139.48323
26 Torsion 4 1 2 7 -161.02417
27 Torsion 5 1 2 7 80.55589
28 Torsion 6 1 2 7 -39.95873
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17395383 0.38277629 -0.14293013
C 0.31645117 0.35281529 0.00627188
C 1.05029717 -0.74332771 0.15787288
H -1.62502183 -0.54964871 0.20404788
H -1.45700783 0.49534729 -1.19272013
H -1.61565883 1.20643429 0.41739988
H 0.81592817 1.31699329 -0.00454512
H 0.60051417 -1.72871171 0.17717388
H 2.12447917 -0.69399771 0.27135588
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 781.0
Time prior to 1st pass: 781.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9506969686 -1.89D+02 3.94D-04 8.11D-03 785.2
d= 0,ls=0.0,diis 2 -117.9522074427 -1.51D-03 5.54D-05 5.40D-05 789.4
d= 0,ls=0.0,diis 3 -117.9522229810 -1.55D-05 1.24D-05 1.79D-06 793.6
d= 0,ls=0.0,diis 4 -117.9522228048 1.76D-07 6.09D-06 3.43D-06 798.0
Total DFT energy = -117.952222804800
One electron energy = -297.153701131619
Coulomb energy = 126.841884637439
Exchange-Corr. energy = -18.508979899683
Nuclear repulsion energy = 70.868573589063
Numeric. integr. density = 24.000006762211
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017903D+01
MO Center= 3.2D-01, 3.5D-01, 6.4D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564831 2 C s 31 0.452878 2 C s
39 0.068571 2 C s 43 -0.053661 2 C s
72 0.031415 3 C s 35 0.029965 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016939D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452971 1 C s
10 0.058360 1 C s 6 0.035620 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016300D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564849 3 C s 60 0.452959 3 C s
68 0.058028 3 C s 64 0.036783 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910570D-01
MO Center= 8.0D-02, 6.1D-02, 3.4D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343817 2 C s 64 0.256537 3 C s
6 0.253083 1 C s 39 0.138745 2 C s
31 -0.128636 2 C s 68 0.098184 3 C s
60 -0.096698 3 C s 2 -0.093456 1 C s
30 -0.086629 2 C s 10 0.080451 1 C s
Vector 5 Occ=2.000000D+00 E=-6.896896D-01
MO Center= -2.6D-01, 8.6D-03, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341925 1 C s 64 -0.307141 3 C s
10 0.149277 1 C s 2 -0.126174 1 C s
68 -0.117849 3 C s 36 -0.111922 2 C px
60 0.110470 3 C s 109 0.085141 6 H s
1 -0.084181 1 C s 99 0.080761 5 H s
Vector 6 Occ=2.000000D+00 E=-5.578488D-01
MO Center= 3.8D-01, -7.7D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301085 2 C s 64 -0.232804 3 C s
119 0.140016 7 H s 39 0.133294 2 C s
6 -0.129114 1 C s 129 -0.116489 8 H s
66 0.114933 3 C py 118 0.114495 7 H s
68 -0.110410 3 C s 31 -0.101744 2 C s
Vector 7 Occ=2.000000D+00 E=-4.711805D-01
MO Center= 4.6D-01, -4.7D-02, 8.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205185 3 C px 139 0.172802 9 H s
37 0.159833 2 C py 61 0.151559 3 C px
138 0.125483 9 H s 8 0.124363 1 C py
119 0.122036 7 H s 33 0.118144 2 C py
109 0.102137 6 H s 69 0.098165 3 C px
Vector 8 Occ=2.000000D+00 E=-4.272180D-01
MO Center= -1.2D-03, -3.4D-01, 2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.222698 3 C py 129 -0.180689 8 H s
36 0.173942 2 C px 62 0.163748 3 C py
7 -0.152823 1 C px 128 -0.124229 8 H s
32 0.122010 2 C px 37 -0.120946 2 C py
8 -0.115565 1 C py 89 0.115725 4 H s
Vector 9 Occ=2.000000D+00 E=-4.181194D-01
MO Center= -1.1D+00, 4.3D-01, -2.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.270681 1 C pz 99 -0.212431 5 H s
5 0.193150 1 C pz 13 0.163691 1 C pz
98 -0.149631 5 H s 109 0.148352 6 H s
38 0.109897 2 C pz 108 0.104430 6 H s
100 -0.092313 5 H s 89 0.089733 4 H s
Vector 10 Occ=2.000000D+00 E=-3.760973D-01
MO Center= -5.6D-01, 1.7D-01, 5.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.225151 1 C py 89 -0.170975 4 H s
109 0.168513 6 H s 4 0.161931 1 C py
65 -0.153329 3 C px 12 0.149756 1 C py
37 -0.128370 2 C py 108 0.121271 6 H s
139 -0.118860 9 H s 88 -0.117090 4 H s
Vector 11 Occ=2.000000D+00 E=-3.495785D-01
MO Center= 3.3D-01, -4.1D-02, 5.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.178699 7 H s 7 0.175737 1 C px
36 -0.169318 2 C px 129 -0.144939 8 H s
139 0.136258 9 H s 118 -0.131619 7 H s
37 -0.129424 2 C py 3 0.121442 1 C px
65 0.119577 3 C px 32 -0.116299 2 C px
Vector 12 Occ=2.000000D+00 E=-2.627630D-01
MO Center= 5.3D-01, -1.8D-01, 3.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274177 3 C pz 38 0.253073 2 C pz
71 0.235060 3 C pz 42 0.211229 2 C pz
63 0.182978 3 C pz 34 0.167648 2 C pz
99 0.106784 5 H s 100 0.094108 5 H s
9 -0.080334 1 C pz 98 0.068605 5 H s
Vector 13 Occ=0.000000D+00 E=-4.564329D-03
MO Center= -6.0D-01, 4.7D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.994120 1 C s 43 -3.681570 2 C s
72 2.505585 3 C s 44 1.784551 2 C px
121 -1.589221 7 H s 45 1.238393 2 C py
131 -1.062835 8 H s 101 -1.026518 5 H s
111 -1.013511 6 H s 91 -0.969359 4 H s
Vector 14 Occ=0.000000D+00 E=-1.405115D-03
MO Center= 5.1D-01, -3.4D-01, 3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.040096 3 C s 43 -0.826994 2 C s
75 -0.785798 3 C pz 46 0.737902 2 C pz
101 0.682394 5 H s 91 -0.576819 4 H s
45 0.523531 2 C py 42 0.413453 2 C pz
71 -0.352562 3 C pz 16 -0.305082 1 C py
Vector 15 Occ=0.000000D+00 E= 1.541206D-02
MO Center= 4.9D-01, 3.7D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.065989 1 C s 121 2.361356 7 H s
72 -1.934124 3 C s 141 1.741397 9 H s
43 -1.597889 2 C s 91 -1.522581 4 H s
45 -1.045904 2 C py 101 -0.812140 5 H s
131 -0.606785 8 H s 111 -0.558530 6 H s
Vector 16 Occ=0.000000D+00 E= 1.745339D-02
MO Center= 4.8D-01, -9.2D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.098765 3 C s 43 -3.456576 2 C s
131 -2.486371 8 H s 111 1.379983 6 H s
141 -1.273192 9 H s 121 1.079624 7 H s
101 0.533460 5 H s 15 0.508819 1 C px
74 -0.350604 3 C py 16 -0.324770 1 C py
Vector 17 Occ=0.000000D+00 E= 3.529979D-02
MO Center= -1.3D+00, 1.1D+00, -9.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.191303 2 C s 72 -4.808787 3 C s
101 -3.963534 5 H s 111 2.955124 6 H s
17 -1.741987 1 C pz 45 -1.586348 2 C py
73 1.348247 3 C px 91 1.242628 4 H s
14 -1.011975 1 C s 46 0.727545 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.521909D-02
MO Center= 7.9D-01, -1.5D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.822393 9 H s 121 -5.126655 7 H s
131 -4.642998 8 H s 73 -3.700549 3 C px
43 3.593916 2 C s 44 3.125249 2 C px
74 -2.626496 3 C py 45 2.517386 2 C py
111 1.567412 6 H s 72 -1.001614 3 C s
Vector 19 Occ=0.000000D+00 E= 5.572487D-02
MO Center= -9.8D-01, -8.4D-01, 4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.089660 4 H s 131 -3.786691 8 H s
111 -2.941255 6 H s 141 1.918800 9 H s
16 1.758032 1 C py 44 1.449763 2 C px
72 -1.368577 3 C s 74 -1.266234 3 C py
73 -1.229789 3 C px 101 -1.009176 5 H s
Vector 20 Occ=0.000000D+00 E= 7.916103D-02
MO Center= -6.2D-01, 1.7D-01, 5.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.464777 2 C s 14 -7.011288 1 C s
72 -6.592092 3 C s 121 3.663872 7 H s
15 -3.152924 1 C px 44 -2.860040 2 C px
45 -2.849790 2 C py 101 -2.559297 5 H s
17 -1.986020 1 C pz 131 1.945580 8 H s
Vector 21 Occ=0.000000D+00 E= 8.820529D-02
MO Center= 5.3D-01, -3.8D-01, 4.1D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.607112 2 C s 72 -9.486957 3 C s
14 -7.020801 1 C s 45 -4.383690 2 C py
121 3.440908 7 H s 73 2.868112 3 C px
111 -2.212706 6 H s 15 -2.180166 1 C px
44 -2.108912 2 C px 141 -1.702622 9 H s
Vector 22 Occ=0.000000D+00 E= 9.030472D-02
MO Center= -3.7D-01, -2.9D-01, -3.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.611291 2 C s 72 -12.124523 3 C s
14 -5.804372 1 C s 45 -5.831983 2 C py
16 3.254079 1 C py 121 3.020688 7 H s
73 2.942297 3 C px 91 2.664431 4 H s
111 -2.675566 6 H s 74 -2.584579 3 C py
Vector 23 Occ=0.000000D+00 E= 1.005049D-01
MO Center= -4.0D-01, 1.1D+00, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.366131 2 C s 14 -15.356309 1 C s
72 -8.911158 3 C s 73 4.869305 3 C px
44 -4.824793 2 C px 15 -4.725838 1 C px
45 -4.489170 2 C py 121 4.205183 7 H s
141 -4.225326 9 H s 131 3.664536 8 H s
Vector 24 Occ=0.000000D+00 E= 1.136331D-01
MO Center= 4.1D-01, 7.9D-03, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.365486 2 C s 14 -10.915665 1 C s
44 -6.373613 2 C px 73 3.865266 3 C px
15 -2.044441 1 C px 141 -2.015404 9 H s
16 -1.955553 1 C py 74 -1.536076 3 C py
121 1.531916 7 H s 68 1.502637 3 C s
Vector 25 Occ=0.000000D+00 E= 1.224329D-01
MO Center= -8.6D-01, 5.0D-01, -8.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.881817 1 C s 72 3.792212 3 C s
44 3.463669 2 C px 91 -3.365334 4 H s
43 -3.076042 2 C s 111 -2.948167 6 H s
101 -2.357344 5 H s 141 -2.300168 9 H s
45 2.029033 2 C py 121 -1.789535 7 H s
Vector 26 Occ=0.000000D+00 E= 1.378047D-01
MO Center= 3.6D-01, 4.2D-01, -5.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.741133 1 C s 72 -8.600159 3 C s
44 8.130569 2 C px 121 -6.252145 7 H s
15 4.750023 1 C px 74 -3.263830 3 C py
101 2.586385 5 H s 45 2.125046 2 C py
111 1.861267 6 H s 91 1.632801 4 H s
Vector 27 Occ=0.000000D+00 E= 1.380012D-01
MO Center= 2.4D-01, -3.4D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.662613 1 C s 72 -13.728023 3 C s
44 10.596129 2 C px 74 -6.835414 3 C py
43 -5.967724 2 C s 15 5.322700 1 C px
131 -4.882465 8 H s 91 -3.030538 4 H s
16 -2.454962 1 C py 45 -2.092307 2 C py
Vector 28 Occ=0.000000D+00 E= 1.433862D-01
MO Center= 2.9D-01, -4.6D-01, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.809783 3 C s 14 -5.901439 1 C s
111 4.163612 6 H s 141 -3.335501 9 H s
131 -3.246027 8 H s 101 -2.907857 5 H s
17 -2.558301 1 C pz 91 2.456995 4 H s
68 -2.204333 3 C s 44 -1.567345 2 C px
Vector 29 Occ=0.000000D+00 E= 1.468439D-01
MO Center= 3.9D-01, -1.1D+00, -3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.378239 1 C s 44 7.896850 2 C px
131 -6.982710 8 H s 74 -5.354479 3 C py
43 -4.595008 2 C s 91 4.095841 4 H s
15 3.676964 1 C px 16 3.063367 1 C py
46 2.996275 2 C pz 101 2.774139 5 H s
Vector 30 Occ=0.000000D+00 E= 1.597180D-01
MO Center= 6.6D-01, 1.7D-01, -4.8D-03, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.030465 3 C s 45 11.838179 2 C py
14 -11.173945 1 C s 73 -10.482544 3 C px
121 -9.140905 7 H s 141 9.129331 9 H s
131 -6.105884 8 H s 15 -3.982874 1 C px
16 -2.831149 1 C py 91 -2.755224 4 H s
Vector 31 Occ=0.000000D+00 E= 1.655287D-01
MO Center= -3.2D-02, 5.7D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.954728 3 C s 43 -39.533168 2 C s
44 -14.757611 2 C px 45 13.972920 2 C py
74 13.420537 3 C py 14 -10.455828 1 C s
91 -8.121052 4 H s 131 5.733774 8 H s
101 5.159020 5 H s 16 -5.032763 1 C py
Vector 32 Occ=0.000000D+00 E= 1.835299D-01
MO Center= -9.9D-01, 4.0D-01, 4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -3.892826 8 H s 91 3.820340 4 H s
111 -3.607129 6 H s 121 3.214770 7 H s
45 -2.790358 2 C py 110 2.433185 6 H s
16 2.327587 1 C py 73 -2.223402 3 C px
141 2.229084 9 H s 14 -2.076895 1 C s
Vector 33 Occ=0.000000D+00 E= 2.052796D-01
MO Center= -2.2D-01, 2.0D-01, -1.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.154927 3 C s 14 -15.502615 1 C s
43 -10.256904 2 C s 44 -9.548022 2 C px
45 6.034775 2 C py 73 -5.616416 3 C px
74 4.977228 3 C py 15 -4.942316 1 C px
141 3.437856 9 H s 100 2.618600 5 H s
Vector 34 Occ=0.000000D+00 E= 2.090160D-01
MO Center= 8.7D-02, -1.4D-01, 4.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.516060 1 C s 43 -20.338792 2 C s
44 12.884606 2 C px 15 7.531692 1 C px
74 -4.947334 3 C py 131 -3.990610 8 H s
130 -3.743827 8 H s 72 -3.380412 3 C s
68 3.215751 3 C s 73 -2.647383 3 C px
Vector 35 Occ=0.000000D+00 E= 2.200149D-01
MO Center= 4.1D-01, -5.2D-02, -2.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.347691 2 C s 72 -52.301621 3 C s
14 -25.750109 1 C s 45 -18.068286 2 C py
74 -8.531409 3 C py 73 6.651854 3 C px
121 6.316518 7 H s 15 -6.104266 1 C px
39 -4.259026 2 C s 16 4.202082 1 C py
Vector 36 Occ=0.000000D+00 E= 2.595347D-01
MO Center= -2.1D-01, 2.6D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.915290 1 C s 44 15.483757 2 C px
72 -11.403072 3 C s 43 -7.447738 2 C s
15 7.036396 1 C px 74 -6.762764 3 C py
121 -6.376537 7 H s 73 -5.655884 3 C px
131 -5.464455 8 H s 141 5.279635 9 H s
Vector 37 Occ=0.000000D+00 E= 2.861665D-01
MO Center= -1.2D+00, 2.5D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.119278 1 C s 72 -14.478201 3 C s
10 8.162546 1 C s 45 -7.507528 2 C py
73 7.222947 3 C px 39 -5.686622 2 C s
100 -5.419083 5 H s 90 -4.640177 4 H s
110 -4.615946 6 H s 121 4.530823 7 H s
Vector 38 Occ=0.000000D+00 E= 3.477238D-01
MO Center= 3.1D-01, -1.6D-01, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.653049 1 C s 43 -17.117584 2 C s
44 13.177463 2 C px 73 -12.562069 3 C px
45 11.284504 2 C py 72 11.228505 3 C s
121 -8.005793 7 H s 131 -7.268153 8 H s
141 7.132447 9 H s 74 -5.953519 3 C py
Vector 39 Occ=0.000000D+00 E= 3.710650D-01
MO Center= 3.2D-01, -3.7D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.022307 3 C s 68 -8.941504 3 C s
39 7.726170 2 C s 14 -6.869595 1 C s
44 -5.937495 2 C px 43 -4.899268 2 C s
74 4.768879 3 C py 41 -4.122524 2 C py
70 -3.912209 3 C py 45 3.099762 2 C py
Vector 40 Occ=0.000000D+00 E= 4.062165D-01
MO Center= 1.7D-01, -4.0D-02, -5.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.643125 2 C s 72 -6.416901 3 C s
68 -6.293915 3 C s 14 -5.585923 1 C s
45 -4.569845 2 C py 121 2.537849 7 H s
44 -2.405266 2 C px 64 2.250933 3 C s
15 -2.190351 1 C px 10 1.806370 1 C s
Vector 41 Occ=0.000000D+00 E= 4.308707D-01
MO Center= -4.7D-01, 2.0D-01, 1.0D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.543804 2 C s 14 -7.935560 1 C s
39 -5.370683 2 C s 73 -4.017715 3 C px
10 -3.508950 1 C s 141 3.431649 9 H s
121 -2.489146 7 H s 130 -2.429097 8 H s
100 2.396387 5 H s 35 2.370390 2 C s
Vector 42 Occ=0.000000D+00 E= 4.415820D-01
MO Center= -1.2D-01, 1.6D-01, -7.5D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.668062 2 C s 72 -12.237811 3 C s
14 -9.414227 1 C s 10 -5.897217 1 C s
45 -4.678916 2 C py 74 -3.693534 3 C py
110 3.070691 6 H s 121 2.533734 7 H s
120 2.520635 7 H s 131 -2.366388 8 H s
Vector 43 Occ=0.000000D+00 E= 4.644547D-01
MO Center= -6.8D-02, -3.0D-02, -3.6D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.942750 2 C s 72 -9.222497 3 C s
39 -4.194831 2 C s 45 -4.174770 2 C py
74 -4.184152 3 C py 44 4.056207 2 C px
68 -3.647653 3 C s 91 3.194490 4 H s
131 -3.087288 8 H s 17 -2.639719 1 C pz
Vector 44 Occ=0.000000D+00 E= 4.705887D-01
MO Center= -7.9D-01, 4.7D-01, -1.8D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.471099 3 C s 45 4.585347 2 C py
16 -3.934958 1 C py 39 -3.768144 2 C s
91 -2.721186 4 H s 10 2.575383 1 C s
121 -2.438286 7 H s 68 2.383787 3 C s
111 2.016454 6 H s 120 -1.943347 7 H s
Vector 45 Occ=0.000000D+00 E= 5.087337D-01
MO Center= 1.2D-01, -1.6D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.479477 2 C s 72 -18.798737 3 C s
10 -10.730042 1 C s 14 -5.478448 1 C s
45 -5.265026 2 C py 39 3.867894 2 C s
6 3.300088 1 C s 73 2.559976 3 C px
130 2.284525 8 H s 29 1.831040 1 C dzz
Vector 46 Occ=0.000000D+00 E= 5.164998D-01
MO Center= -2.1D-01, -4.8D-02, -2.4D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.616524 1 C s 39 -3.722780 2 C s
72 -3.703014 3 C s 14 3.099268 1 C s
6 -2.636954 1 C s 45 -2.502563 2 C py
100 -2.379044 5 H s 68 2.359354 3 C s
120 1.853412 7 H s 130 -1.681562 8 H s
Vector 47 Occ=0.000000D+00 E= 5.264344D-01
MO Center= 5.4D-01, 4.2D-02, 4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.251194 3 C s 45 2.875180 2 C py
68 1.772026 3 C s 43 -1.643186 2 C s
120 -1.577301 7 H s 121 -1.522986 7 H s
110 1.107279 6 H s 10 -1.038252 1 C s
13 -1.013179 1 C pz 46 -0.939691 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.387105D-01
MO Center= 3.7D-01, -6.2D-01, 4.3D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.983149 3 C s 68 -11.103380 3 C s
39 8.527582 2 C s 43 -8.025980 2 C s
10 -5.679671 1 C s 64 3.654604 3 C s
44 -3.323409 2 C px 14 -3.079026 1 C s
35 -2.976049 2 C s 121 2.571400 7 H s
Vector 49 Occ=0.000000D+00 E= 5.506398D-01
MO Center= 5.5D-04, 1.4D-01, -1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.960535 2 C s 72 -10.147503 3 C s
10 8.760497 1 C s 68 -5.415809 3 C s
140 3.380299 9 H s 6 -2.892758 1 C s
39 -2.652323 2 C s 74 -2.616842 3 C py
14 -2.423930 1 C s 100 -2.349162 5 H s
Vector 50 Occ=0.000000D+00 E= 5.600808D-01
MO Center= -6.6D-03, 3.9D-01, -4.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.838128 2 C s 14 8.453574 1 C s
39 6.335446 2 C s 10 4.232779 1 C s
44 4.044017 2 C px 120 -2.622320 7 H s
100 -2.477444 5 H s 15 2.405354 1 C px
101 2.173832 5 H s 73 -2.070248 3 C px
Vector 51 Occ=0.000000D+00 E= 5.652180D-01
MO Center= -3.2D-01, 2.0D-01, 4.0D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.474394 1 C s 72 -6.462383 3 C s
68 5.890036 3 C s 44 5.655444 2 C px
110 -2.972081 6 H s 111 2.695536 6 H s
15 2.648597 1 C px 74 -2.388955 3 C py
121 -1.957616 7 H s 10 1.925262 1 C s
Vector 52 Occ=0.000000D+00 E= 5.817658D-01
MO Center= -7.2D-01, -4.9D-01, 1.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.374123 3 C s 43 12.222863 2 C s
10 -9.026522 1 C s 68 4.644302 3 C s
90 4.222777 4 H s 45 -3.994452 2 C py
14 -3.340173 1 C s 39 -2.933881 2 C s
131 2.559393 8 H s 6 2.447339 1 C s
Vector 53 Occ=0.000000D+00 E= 5.990496D-01
MO Center= -6.0D-03, 4.9D-02, -3.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.968778 2 C s 39 -8.488625 2 C s
72 -8.438545 3 C s 14 -5.670867 1 C s
10 4.085037 1 C s 45 -2.556101 2 C py
44 -2.533583 2 C px 15 -2.381126 1 C px
68 2.392977 3 C s 101 -2.129178 5 H s
Vector 54 Occ=0.000000D+00 E= 6.036896D-01
MO Center= -5.8D-02, 1.6D-01, 3.3D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.943095 2 C s 72 -14.018763 3 C s
39 -12.635261 2 C s 10 7.763818 1 C s
45 -4.990519 2 C py 14 -4.194695 1 C s
44 -3.462982 2 C px 15 -3.142549 1 C px
35 3.094005 2 C s 68 3.078360 3 C s
Vector 55 Occ=0.000000D+00 E= 6.442882D-01
MO Center= 4.5D-01, -7.0D-02, -2.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.183285 1 C s 43 3.790775 2 C s
39 -3.678791 2 C s 72 -3.369820 3 C s
100 -2.351499 5 H s 13 -1.794137 1 C pz
6 -1.499070 1 C s 14 1.260366 1 C s
35 1.149740 2 C s 42 1.091981 2 C pz
Vector 56 Occ=0.000000D+00 E= 6.750851D-01
MO Center= 4.3D-01, -6.5D-02, 8.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.782373 1 C s 43 -5.723723 2 C s
39 3.756594 2 C s 10 -3.311574 1 C s
44 2.944102 2 C px 72 2.186031 3 C s
73 -2.060846 3 C px 45 1.565845 2 C py
130 -1.541217 8 H s 120 -1.320074 7 H s
Vector 57 Occ=0.000000D+00 E= 6.886003D-01
MO Center= 8.8D-01, -2.4D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.803751 1 C s 43 -12.863101 2 C s
44 10.198621 2 C px 73 -9.235384 3 C px
45 8.457350 2 C py 72 7.790855 3 C s
120 -6.235668 7 H s 121 -5.781147 7 H s
130 -5.781336 8 H s 10 5.381421 1 C s
Vector 58 Occ=0.000000D+00 E= 7.035433D-01
MO Center= -8.9D-01, 1.9D-01, -1.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.883687 1 C s 43 -11.944225 2 C s
10 -8.928644 1 C s 44 5.933577 2 C px
39 5.022514 2 C s 15 4.811351 1 C px
72 -4.750750 3 C s 40 -3.957554 2 C px
11 -3.810820 1 C px 100 -2.994691 5 H s
Vector 59 Occ=0.000000D+00 E= 7.233294D-01
MO Center= 7.5D-01, -2.0D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.622652 3 C s 43 -20.741695 2 C s
68 -15.611874 3 C s 39 15.234385 2 C s
45 6.778522 2 C py 41 -6.684083 2 C py
74 6.663428 3 C py 70 -6.505428 3 C py
44 -6.076707 2 C px 40 5.268350 2 C px
Vector 60 Occ=0.000000D+00 E= 7.871413D-01
MO Center= 1.8D-01, -6.3D-02, 9.2D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.524784 2 C s 41 -3.737618 2 C py
68 -3.624270 3 C s 69 3.394248 3 C px
72 3.239056 3 C s 40 -3.118943 2 C px
73 -2.807635 3 C px 45 2.791858 2 C py
119 2.466203 7 H s 10 -2.445773 1 C s
Vector 61 Occ=0.000000D+00 E= 7.949441D-01
MO Center= -3.1D-01, 3.3D-01, 1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.685472 1 C s 43 -4.646509 2 C s
10 -3.009910 1 C s 39 2.784300 2 C s
41 2.790363 2 C py 68 2.500849 3 C s
72 -2.457281 3 C s 44 2.122835 2 C px
12 -1.969879 1 C py 45 -1.758278 2 C py
Vector 62 Occ=0.000000D+00 E= 8.692096D-01
MO Center= -1.0D+00, 1.9D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.979896 3 C px 40 1.926422 2 C px
41 1.349125 2 C py 72 -1.258009 3 C s
14 1.229819 1 C s 70 -0.899064 3 C py
120 -0.872366 7 H s 129 -0.846709 8 H s
139 0.846128 9 H s 119 -0.786639 7 H s
Vector 63 Occ=0.000000D+00 E= 9.169462D-01
MO Center= 1.1D+00, -9.8D-01, 1.9D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.489583 1 C s 69 3.519760 3 C px
40 -2.769221 2 C px 43 -2.777316 2 C s
44 2.466860 2 C px 39 2.410272 2 C s
70 2.098837 3 C py 139 -1.683341 9 H s
41 -1.546455 2 C py 129 1.427886 8 H s
Vector 64 Occ=0.000000D+00 E= 9.391854D-01
MO Center= 2.0D-01, -2.4D-02, -7.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.322269 1 C s 39 -7.087784 2 C s
72 4.607636 3 C s 40 3.912219 2 C px
11 2.637733 1 C px 41 2.338960 2 C py
45 2.314592 2 C py 69 -1.902356 3 C px
120 -1.728400 7 H s 68 1.667043 3 C s
Vector 65 Occ=0.000000D+00 E= 9.477712D-01
MO Center= -1.7D-03, 2.1D-02, -7.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.501928 1 C s 40 4.119896 2 C px
14 -3.366597 1 C s 72 3.217485 3 C s
39 -3.146745 2 C s 68 -2.302866 3 C s
11 2.127593 1 C px 45 1.358244 2 C py
43 1.343945 2 C s 44 -1.209514 2 C px
Vector 66 Occ=0.000000D+00 E= 9.895418D-01
MO Center= 1.2D-02, 4.4D-01, -6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.655902 1 C s 39 -1.541471 2 C s
10 1.521571 1 C s 109 1.319911 6 H s
27 -1.178413 1 C dyy 6 -1.134277 1 C s
28 -1.053669 1 C dyz 42 -0.991064 2 C pz
43 -0.958760 2 C s 44 0.945151 2 C px
Vector 67 Occ=0.000000D+00 E= 1.012932D+00
MO Center= 8.0D-01, -7.0D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.693478 1 C s 39 -2.471438 2 C s
72 1.542613 3 C s 71 1.392823 3 C pz
40 1.379755 2 C px 137 -1.226138 8 H pz
42 -1.201714 2 C pz 14 -1.014992 1 C s
13 0.902959 1 C pz 69 -0.759220 3 C px
Vector 68 Occ=0.000000D+00 E= 1.050407D+00
MO Center= -5.7D-02, 7.6D-03, 6.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.817259 2 C s 41 -4.549393 2 C py
43 -4.308717 2 C s 10 -4.210266 1 C s
72 3.853209 3 C s 68 -2.987858 3 C s
35 -2.953790 2 C s 58 -1.901603 2 C dzz
12 1.759600 1 C py 27 1.605261 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.093165D+00
MO Center= -8.4D-01, 1.1D-01, -2.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.832254 2 C s 72 -5.822299 3 C s
14 -4.945630 1 C s 68 -3.592456 3 C s
45 -3.346701 2 C py 12 -2.815685 1 C py
10 -2.258842 1 C s 16 2.034494 1 C py
89 -1.843385 4 H s 91 1.535627 4 H s
Vector 70 Occ=0.000000D+00 E= 1.103733D+00
MO Center= -1.3D-01, -9.8D-02, 4.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.310528 2 C s 10 -3.674850 1 C s
43 -3.505572 2 C s 68 2.661147 3 C s
35 -2.420181 2 C s 72 2.092439 3 C s
40 -2.031692 2 C px 13 -1.849923 1 C pz
109 1.469411 6 H s 56 -1.426556 2 C dyy
Vector 71 Occ=0.000000D+00 E= 1.139364D+00
MO Center= 7.3D-03, -2.6D-01, 8.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.553002 1 C s 70 3.037451 3 C py
40 -2.892915 2 C px 41 2.894701 2 C py
68 2.579318 3 C s 43 -2.535375 2 C s
44 2.164105 2 C px 12 -1.890056 1 C py
35 -1.610476 2 C s 13 -1.547488 1 C pz
Vector 72 Occ=0.000000D+00 E= 1.159982D+00
MO Center= -6.6D-01, 1.8D-01, 1.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.157549 2 C s 14 -4.434809 1 C s
13 -3.207191 1 C pz 72 -2.796961 3 C s
12 2.379599 1 C py 41 -2.193649 2 C py
68 -2.204448 3 C s 44 -1.827692 2 C px
99 -1.712480 5 H s 89 1.634595 4 H s
Vector 73 Occ=0.000000D+00 E= 1.187405D+00
MO Center= -8.1D-01, 2.1D-01, -9.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.339109 1 C s 43 -4.892479 2 C s
72 4.589293 3 C s 11 4.088020 1 C px
35 -2.858813 2 C s 64 2.542766 3 C s
56 -2.452427 2 C dyy 68 -2.190916 3 C s
82 1.786304 3 C dxx 53 -1.743710 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.199818D+00
MO Center= -2.0D-01, 1.0D-01, -1.8D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.816654 1 C s 68 4.933227 3 C s
39 -3.830332 2 C s 64 -2.734268 3 C s
40 2.521792 2 C px 12 -2.337339 1 C py
82 -1.996868 3 C dxx 45 1.871949 2 C py
87 -1.812653 3 C dzz 72 1.717428 3 C s
Vector 75 Occ=0.000000D+00 E= 1.218937D+00
MO Center= 1.9D-02, 6.1D-02, -7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.640793 3 C s 43 -2.660753 2 C s
39 -2.605879 2 C s 69 -2.546796 3 C px
64 -2.294291 3 C s 10 -2.037354 1 C s
41 1.807638 2 C py 29 1.616094 1 C dzz
99 -1.607008 5 H s 85 -1.557149 3 C dyy
Vector 76 Occ=0.000000D+00 E= 1.277411D+00
MO Center= 3.5D-01, 5.6D-02, 8.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.714240 3 C s 64 -2.350318 3 C s
72 -2.218496 3 C s 10 -1.991273 1 C s
85 -1.946747 3 C dyy 82 -1.674478 3 C dxx
87 -1.484742 3 C dzz 69 -1.447695 3 C px
41 1.407533 2 C py 130 -1.398689 8 H s
Vector 77 Occ=0.000000D+00 E= 1.301295D+00
MO Center= 1.5D-02, -8.2D-02, -1.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.633549 3 C s 10 -7.780210 1 C s
72 -7.548296 3 C s 43 5.536536 2 C s
39 -4.478383 2 C s 40 -4.165800 2 C px
11 -3.584037 1 C px 70 3.473544 3 C py
41 2.769550 2 C py 69 -2.296768 3 C px
Vector 78 Occ=0.000000D+00 E= 1.311409D+00
MO Center= -4.0D-01, 6.2D-01, -5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.635753 1 C s 40 6.629176 2 C px
68 -6.630762 3 C s 72 5.821550 3 C s
43 -4.410990 2 C s 70 -2.594907 3 C py
41 -2.453421 2 C py 44 -1.772064 2 C px
27 -1.594067 1 C dyy 11 1.545424 1 C px
Vector 79 Occ=0.000000D+00 E= 1.383416D+00
MO Center= -3.5D-01, 2.0D-01, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.334482 2 C s 43 -9.932434 2 C s
72 7.368865 3 C s 68 -3.572102 3 C s
41 -3.041658 2 C py 69 2.303654 3 C px
35 -2.079456 2 C s 45 2.023611 2 C py
58 -1.951318 2 C dzz 70 -1.850614 3 C py
Vector 80 Occ=0.000000D+00 E= 1.388847D+00
MO Center= -2.2D-01, 2.8D-01, -2.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.382814 2 C s 43 -12.220881 2 C s
72 8.976987 3 C s 68 -7.992225 3 C s
35 -3.381862 2 C s 41 -3.109267 2 C py
58 -2.958052 2 C dzz 56 -2.579013 2 C dyy
24 -2.341683 1 C dxx 11 -2.292541 1 C px
Vector 81 Occ=0.000000D+00 E= 1.409613D+00
MO Center= -4.5D-01, 9.6D-02, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.951415 3 C s 43 -6.879877 2 C s
45 2.672592 2 C py 68 -2.607053 3 C s
74 2.429359 3 C py 89 -2.417869 4 H s
70 -2.367479 3 C py 41 -2.322476 2 C py
44 -2.241982 2 C px 13 2.213158 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.418901D+00
MO Center= 4.2D-01, 8.3D-02, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.051154 3 C s 10 -4.539528 1 C s
70 2.320618 3 C py 129 2.039128 8 H s
41 1.799282 2 C py 27 1.785900 1 C dyy
83 -1.792928 3 C dxy 39 1.742355 2 C s
140 -1.699062 9 H s 139 -1.680569 9 H s
Vector 83 Occ=0.000000D+00 E= 1.444122D+00
MO Center= -6.4D-01, 2.1D-01, -7.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.950998 1 C dyz 109 -3.045996 6 H s
41 1.995920 2 C py 89 1.976571 4 H s
57 -1.944427 2 C dyz 12 1.773752 1 C py
72 1.614067 3 C s 111 1.614185 6 H s
99 1.423468 5 H s 120 -1.423002 7 H s
Vector 84 Occ=0.000000D+00 E= 1.447177D+00
MO Center= -3.7D-01, -1.1D-01, 1.9D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.829214 1 C s 39 -8.127884 2 C s
72 -5.919976 3 C s 68 5.435553 3 C s
43 5.360783 2 C s 29 -4.511899 1 C dzz
6 -4.118377 1 C s 24 -3.340042 1 C dxx
99 2.926358 5 H s 44 2.773225 2 C px
Vector 85 Occ=0.000000D+00 E= 1.479419D+00
MO Center= 5.1D-01, -4.0D-01, 3.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.752219 3 C s 10 8.830633 1 C s
72 -7.054486 3 C s 39 -6.899169 2 C s
85 -4.753772 3 C dyy 64 -4.253449 3 C s
35 3.711320 2 C s 6 -3.358052 1 C s
82 -3.127459 3 C dxx 43 3.088956 2 C s
Vector 86 Occ=0.000000D+00 E= 1.509437D+00
MO Center= 5.6D-01, -1.0D+00, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.025820 1 C s 68 7.519804 3 C s
44 6.118342 2 C px 43 -5.357133 2 C s
130 -3.997295 8 H s 39 -3.395875 2 C s
73 -3.224417 3 C px 129 -2.882897 8 H s
121 -2.838333 7 H s 45 2.801549 2 C py
Vector 87 Occ=0.000000D+00 E= 1.518084D+00
MO Center= 1.2D-01, 2.1D-01, -6.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.552822 2 C s 26 3.292282 1 C dxz
99 -2.955877 5 H s 55 2.344106 2 C dxz
68 -2.097813 3 C s 120 -2.010700 7 H s
43 -1.883441 2 C s 10 -1.786852 1 C s
29 1.770752 1 C dzz 107 -1.709591 5 H pz
Vector 88 Occ=0.000000D+00 E= 1.536310D+00
MO Center= 2.9D-01, 3.5D-01, 8.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.874562 2 C s 14 -10.058007 1 C s
39 -9.744933 2 C s 72 -6.218867 3 C s
44 -4.881926 2 C px 45 -4.789801 2 C py
73 4.532822 3 C px 10 -4.352291 1 C s
120 3.825213 7 H s 68 3.336571 3 C s
Vector 89 Occ=0.000000D+00 E= 1.547396D+00
MO Center= -5.1D-01, -2.3D-01, -6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.937893 1 C s 14 6.904632 1 C s
43 -4.063804 2 C s 90 -2.782132 4 H s
83 -2.481621 3 C dxy 129 2.431578 8 H s
100 -2.285368 5 H s 139 -2.147927 9 H s
24 -2.042435 1 C dxx 11 -1.782405 1 C px
Vector 90 Occ=0.000000D+00 E= 1.591231D+00
MO Center= -7.0D-01, 1.4D-01, -9.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.668665 1 C s 6 6.271329 1 C s
72 -5.162629 3 C s 10 -4.987967 1 C s
27 4.321175 1 C dyy 109 -3.914755 6 H s
29 3.476372 1 C dzz 11 -2.715392 1 C px
24 2.603543 1 C dxx 139 2.332113 9 H s
Vector 91 Occ=0.000000D+00 E= 1.713913D+00
MO Center= -2.9D-01, 4.7D-01, -1.3D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.819485 1 C s 54 5.038831 2 C dxy
10 -4.278425 1 C s 25 4.232702 1 C dxy
43 -3.570408 2 C s 6 3.515094 1 C s
89 -3.423286 4 H s 27 3.064161 1 C dyy
39 2.974851 2 C s 56 -2.857163 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.863475D+00
MO Center= 1.8D-01, -1.3D-02, -1.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.869906 7 H s 56 -7.145003 2 C dyy
82 6.594373 3 C dxx 139 -6.426295 9 H s
10 -5.820175 1 C s 54 -5.740011 2 C dxy
35 -3.976395 2 C s 72 -3.315183 3 C s
64 2.830475 3 C s 39 2.572520 2 C s
Vector 93 Occ=0.000000D+00 E= 1.988646D+00
MO Center= 4.3D-01, -3.3D-02, 3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.634298 2 C dxx 64 -6.549546 3 C s
129 6.392195 8 H s 6 -5.913377 1 C s
14 -5.915830 1 C s 43 5.936337 2 C s
85 -5.938721 3 C dyy 10 5.708851 1 C s
82 -5.403393 3 C dxx 35 4.796692 2 C s
Vector 94 Occ=0.000000D+00 E= 2.598615D+00
MO Center= -9.4D-01, 4.6D-01, -8.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.611978 2 C s 72 -3.902910 3 C s
109 -3.117563 6 H s 99 1.813226 5 H s
45 -1.344899 2 C py 13 1.294367 1 C pz
39 -1.236168 2 C s 12 1.148279 1 C py
17 -1.116790 1 C pz 108 1.120546 6 H s
Vector 95 Occ=0.000000D+00 E= 2.669493D+00
MO Center= -1.0D+00, -1.4D-01, -7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.577349 2 C s 89 3.481831 4 H s
68 -3.432145 3 C s 10 -2.810103 1 C s
139 -2.572460 9 H s 82 2.274211 3 C dxx
35 -2.045112 2 C s 43 -2.019707 2 C s
56 -1.995317 2 C dyy 99 -1.993723 5 H s
Vector 96 Occ=0.000000D+00 E= 2.748795D+00
MO Center= 6.0D-01, -1.3D-01, 7.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.733258 7 H s 129 -3.709562 8 H s
39 2.697234 2 C s 35 -2.448998 2 C s
56 -2.293642 2 C dyy 64 1.987149 3 C s
10 -1.955452 1 C s 41 -1.653275 2 C py
68 -1.558899 3 C s 70 -1.371076 3 C py
Vector 97 Occ=0.000000D+00 E= 2.762672D+00
MO Center= 3.7D-01, 4.6D-02, 5.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.572454 6 H s 43 -1.281557 2 C s
38 -1.115788 2 C pz 67 -0.997156 3 C pz
99 -0.961891 5 H s 72 0.952520 3 C s
34 0.905002 2 C pz 39 -0.899625 2 C s
68 0.840844 3 C s 14 0.816670 1 C s
Vector 98 Occ=0.000000D+00 E= 2.814465D+00
MO Center= 6.4D-01, -1.6D-01, -1.1D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.762627 3 C s 139 3.789758 9 H s
43 -3.158078 2 C s 14 -3.007998 1 C s
68 -2.645121 3 C s 129 2.537637 8 H s
45 2.471009 2 C py 39 2.184705 2 C s
99 -2.184200 5 H s 119 2.107726 7 H s
Vector 99 Occ=0.000000D+00 E= 2.894606D+00
MO Center= 6.7D-01, -3.3D-01, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.325611 2 C s 72 -1.320047 3 C s
38 1.257584 2 C pz 67 -1.199051 3 C pz
89 -1.075307 4 H s 139 -0.899834 9 H s
63 0.868733 3 C pz 34 -0.852621 2 C pz
86 -0.738793 3 C dyz 14 -0.691214 1 C s
Vector 100 Occ=0.000000D+00 E= 2.952179D+00
MO Center= 4.9D-01, -2.4D-01, 4.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.601802 9 H s 39 3.305255 2 C s
69 2.983480 3 C px 6 2.774817 1 C s
89 -2.616483 4 H s 119 2.459753 7 H s
35 -2.279706 2 C s 53 -2.126236 2 C dxx
99 -2.104156 5 H s 41 -2.080972 2 C py
Vector 101 Occ=0.000000D+00 E= 3.031601D+00
MO Center= -4.6D-01, 7.6D-02, -6.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.980577 1 C s 43 -4.345806 2 C s
129 4.079167 8 H s 109 3.819990 6 H s
64 -3.791000 3 C s 99 3.691760 5 H s
6 -3.619503 1 C s 89 3.033427 4 H s
85 -2.726926 3 C dyy 82 -2.686078 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.107348D+00
MO Center= -5.3D-02, 9.3D-02, 5.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.690503 6 H s 12 -1.435246 1 C py
89 -1.388500 4 H s 51 0.939581 2 C dyz
10 -0.914821 1 C s 119 0.827105 7 H s
139 -0.823663 9 H s 54 -0.807071 2 C dxy
35 -0.777398 2 C s 78 0.747867 3 C dxz
Vector 103 Occ=0.000000D+00 E= 3.153195D+00
MO Center= -5.5D-01, 1.6D-01, -1.5D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.647159 5 H s 10 2.527386 1 C s
119 -1.464767 7 H s 13 -1.357771 1 C pz
53 1.342825 2 C dxx 40 1.281503 2 C px
35 1.112452 2 C s 72 1.005539 3 C s
26 0.995531 1 C dxz 70 -0.987430 3 C py
Vector 104 Occ=0.000000D+00 E= 3.162805D+00
MO Center= 5.2D-01, -3.6D-01, 7.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.045105 1 C s 40 1.454537 2 C px
70 -1.158518 3 C py 39 -1.146584 2 C s
80 -1.064938 3 C dyz 119 -1.056483 7 H s
14 -1.041300 1 C s 35 1.008180 2 C s
85 -0.919319 3 C dyy 54 0.835956 2 C dxy
Vector 105 Occ=0.000000D+00 E= 3.169717D+00
MO Center= 5.2D-01, -3.7D-01, 9.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.394624 2 C s 72 -1.919694 3 C s
64 1.764962 3 C s 82 1.685534 3 C dxx
139 -1.626507 9 H s 39 -1.242353 2 C s
68 -1.183716 3 C s 54 0.998130 2 C dxy
89 -1.003006 4 H s 10 0.940365 1 C s
Vector 106 Occ=0.000000D+00 E= 3.197163D+00
MO Center= -4.5D-02, 1.0D-01, -5.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.370248 1 C s 40 2.515419 2 C px
119 -2.430930 7 H s 68 1.864444 3 C s
41 1.630126 2 C py 69 -1.628451 3 C px
109 -1.595926 6 H s 64 -1.470714 3 C s
85 -1.327282 3 C dyy 53 1.171314 2 C dxx
Vector 107 Occ=0.000000D+00 E= 3.231765D+00
MO Center= -4.2D-01, 3.8D-02, 9.5D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.929575 3 C s 43 -1.897987 2 C s
25 -1.787768 1 C dxy 89 1.743618 4 H s
14 1.544501 1 C s 41 1.466700 2 C py
69 -1.245769 3 C px 39 -1.183913 2 C s
83 -1.174974 3 C dxy 72 1.107087 3 C s
Vector 108 Occ=0.000000D+00 E= 3.258410D+00
MO Center= 1.5D-02, -1.3D-02, -2.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.040329 3 C s 40 1.718415 2 C px
10 1.521144 1 C s 69 -1.360790 3 C px
41 1.289808 2 C py 83 -1.256842 3 C dxy
119 -1.163975 7 H s 26 1.129907 1 C dxz
43 -1.055876 2 C s 85 -0.896337 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.383564D+00
MO Center= 4.6D-01, 1.3D-01, 2.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.546404 1 C s 40 3.451445 2 C px
39 -2.932765 2 C s 72 2.422082 3 C s
85 -1.760779 3 C dyy 11 1.720174 1 C px
45 1.675674 2 C py 129 1.621377 8 H s
120 -1.611141 7 H s 53 1.578468 2 C dxx
Vector 110 Occ=0.000000D+00 E= 3.411480D+00
MO Center= -1.1D-01, -5.8D-02, 3.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.719956 1 C s 72 4.853574 3 C s
43 -3.559288 2 C s 40 3.474632 2 C px
68 -2.981728 3 C s 11 2.401501 1 C px
6 -1.743617 1 C s 27 -1.628459 1 C dyy
70 -1.547268 3 C py 45 1.453370 2 C py
Vector 111 Occ=0.000000D+00 E= 3.433898D+00
MO Center= -1.2D-02, 1.3D-01, -1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.722206 3 C s 72 -3.121239 3 C s
44 2.163556 2 C px 109 -2.131971 6 H s
41 2.059825 2 C py 43 1.964422 2 C s
39 -1.833995 2 C s 6 1.595617 1 C s
69 -1.559797 3 C px 14 1.521496 1 C s
Vector 112 Occ=0.000000D+00 E= 3.486467D+00
MO Center= 1.1D-01, -2.3D-01, 4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.945853 9 H s 64 -1.902216 3 C s
65 -1.839409 3 C px 82 -1.646282 3 C dxx
145 -1.642976 9 H px 25 1.322020 1 C dxy
39 1.080294 2 C s 10 -0.981886 1 C s
41 -0.965043 2 C py 85 -0.920140 3 C dyy
Vector 113 Occ=0.000000D+00 E= 3.524925D+00
MO Center= -3.7D-01, 1.9D-01, -3.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.177533 6 H s 89 2.121135 4 H s
129 -1.936551 8 H s 13 -1.862800 1 C pz
27 -1.724201 1 C dyy 64 1.722207 3 C s
6 -1.500250 1 C s 55 -1.435675 2 C dxz
85 1.362546 3 C dyy 9 -1.319679 1 C pz
Vector 114 Occ=0.000000D+00 E= 3.547680D+00
MO Center= -3.4D-01, 1.0D-01, -8.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.470489 4 H s 68 -1.946058 3 C s
129 -1.910049 8 H s 64 1.885151 3 C s
8 1.543574 1 C py 12 1.489473 1 C py
26 1.445559 1 C dxz 9 -1.423659 1 C pz
39 1.400005 2 C s 85 1.264058 3 C dyy
Vector 115 Occ=0.000000D+00 E= 3.597379D+00
MO Center= -1.8D-01, 2.2D-02, -4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.060722 5 H s 39 2.616936 2 C s
43 -2.253338 2 C s 9 2.240219 1 C pz
129 -1.966236 8 H s 66 -1.748517 3 C py
109 -1.616223 6 H s 13 1.524048 1 C pz
107 1.319581 5 H pz 119 -1.294839 7 H s
Vector 116 Occ=0.000000D+00 E= 3.617694D+00
MO Center= -5.7D-01, 2.7D-01, -6.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.917874 6 H s 39 2.678579 2 C s
8 -2.327824 1 C py 12 -2.078731 1 C py
14 2.064532 1 C s 89 -2.070082 4 H s
28 -2.039887 1 C dyz 53 1.842014 2 C dxx
119 -1.786799 7 H s 11 -1.559523 1 C px
Vector 117 Occ=0.000000D+00 E= 3.662559D+00
MO Center= -6.9D-02, -1.1D-02, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.393408 8 H s 64 4.351248 3 C s
43 3.918325 2 C s 39 -3.696133 2 C s
85 3.550723 3 C dyy 53 -3.273530 2 C dxx
139 -3.059923 9 H s 82 2.923869 3 C dxx
14 -2.855622 1 C s 119 2.477724 7 H s
Vector 118 Occ=0.000000D+00 E= 3.678729D+00
MO Center= 4.5D-01, -1.0D-01, 4.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.300718 2 C s 43 -1.850957 2 C s
89 1.712449 4 H s 64 -1.647467 3 C s
72 1.519661 3 C s 57 -1.396703 2 C dyz
82 -1.389564 3 C dxx 139 1.330308 9 H s
68 -1.223167 3 C s 41 -1.190827 2 C py
Vector 119 Occ=0.000000D+00 E= 3.743119D+00
MO Center= -3.0D-01, 1.9D-01, 3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.463171 2 C dxy 119 -2.300897 7 H s
83 -2.105606 3 C dxy 37 2.051157 2 C py
25 1.851729 1 C dxy 66 1.429245 3 C py
72 -1.372014 3 C s 28 1.216589 1 C dyz
12 1.192869 1 C py 129 1.141815 8 H s
Vector 120 Occ=0.000000D+00 E= 3.780737D+00
MO Center= -4.1D-02, -2.7D-02, 1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.957845 1 C s 68 2.787236 3 C s
83 -2.729775 3 C dxy 54 2.529616 2 C dxy
41 2.472311 2 C py 44 2.467111 2 C px
139 2.399615 9 H s 129 2.047010 8 H s
72 -1.975591 3 C s 70 1.901478 3 C py
Vector 121 Occ=0.000000D+00 E= 3.816248D+00
MO Center= -3.1D-01, 8.5D-02, -8.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.111953 7 H s 56 -3.441664 2 C dyy
54 -2.452118 2 C dxy 43 -2.308580 2 C s
35 -1.999653 2 C s 129 1.943103 8 H s
39 1.807683 2 C s 82 1.814967 3 C dxx
37 -1.625574 2 C py 6 -1.546348 1 C s
Vector 122 Occ=0.000000D+00 E= 3.833168D+00
MO Center= -3.2D-01, -1.2D-01, -2.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.919894 9 H s 82 -3.342275 3 C dxx
119 -2.450287 7 H s 65 -2.118470 3 C px
54 1.943882 2 C dxy 56 1.832412 2 C dyy
64 -1.507907 3 C s 145 -1.417591 9 H px
40 -0.963015 2 C px 68 0.907290 3 C s
Vector 123 Occ=0.000000D+00 E= 3.936448D+00
MO Center= 9.9D-01, -2.5D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.175651 2 C s 72 -0.877612 3 C s
14 -0.746295 1 C s 55 0.721746 2 C dxz
124 0.685335 7 H pz 134 0.656141 8 H pz
144 0.643480 9 H pz 127 -0.582565 7 H pz
137 -0.569178 8 H pz 86 -0.522295 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.958551D+00
MO Center= -7.2D-01, 2.4D-01, -3.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.549791 3 C s 39 -1.048374 2 C s
72 1.023181 3 C s 29 0.875356 1 C dzz
6 0.866580 1 C s 43 -0.837173 2 C s
99 -0.835222 5 H s 56 0.792271 2 C dyy
102 -0.723834 5 H px 10 -0.663273 1 C s
Vector 125 Occ=0.000000D+00 E= 3.981145D+00
MO Center= 4.9D-01, -5.0D-01, 1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.905075 2 C s 14 -1.664605 1 C s
10 -1.065533 1 C s 53 -0.803539 2 C dxx
143 -0.752191 9 H py 56 0.679105 2 C dyy
90 0.624781 4 H s 129 -0.602563 8 H s
12 0.539902 1 C py 146 0.523189 9 H py
Vector 126 Occ=0.000000D+00 E= 3.996862D+00
MO Center= 1.2D+00, -4.6D-01, 1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.904053 3 C dxz 78 0.869583 3 C dxz
144 -0.864512 9 H pz 147 0.789432 9 H pz
14 -0.692447 1 C s 68 -0.588770 3 C s
57 0.524850 2 C dyz 82 0.460447 3 C dxx
54 -0.401777 2 C dxy 127 -0.402598 7 H pz
Vector 127 Occ=0.000000D+00 E= 4.008550D+00
MO Center= 2.1D-01, -6.6D-02, 6.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.804706 3 C s 43 -1.133296 2 C s
45 0.877231 2 C py 68 -0.820652 3 C s
40 0.708120 2 C px 134 0.676911 8 H pz
10 0.668872 1 C s 124 -0.670322 7 H pz
39 0.650304 2 C s 127 0.561450 7 H pz
Vector 128 Occ=0.000000D+00 E= 4.034658D+00
MO Center= -4.0D-01, 2.9D-01, 8.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.495373 2 C s 72 -3.389512 3 C s
54 2.121051 2 C dxy 45 -1.768067 2 C py
10 -1.739688 1 C s 40 -1.414913 2 C px
82 -1.376850 3 C dxx 14 -1.196811 1 C s
139 1.194170 9 H s 8 1.018932 1 C py
Vector 129 Occ=0.000000D+00 E= 4.050073D+00
MO Center= -6.1D-01, 2.5D-01, -5.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.457084 1 C s 72 -3.426577 3 C s
39 -3.027907 2 C s 68 1.699866 3 C s
129 -1.353430 8 H s 36 -1.343030 2 C px
119 1.322477 7 H s 7 -1.279343 1 C px
45 -1.271803 2 C py 11 -1.255846 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114870D+00
MO Center= -1.4D+00, 4.0D-01, 1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.985238 1 C pz 43 -0.853189 2 C s
14 0.714018 1 C s 72 0.703752 3 C s
94 0.645784 4 H pz 114 0.645621 6 H pz
117 -0.634725 6 H pz 97 -0.627400 4 H pz
20 0.598508 1 C dxz 26 -0.584417 1 C dxz
Vector 131 Occ=0.000000D+00 E= 4.136202D+00
MO Center= -1.2D+00, 2.7D-01, -4.8D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.217250 1 C py 43 1.095592 2 C s
103 0.904047 5 H py 106 -0.897883 5 H py
72 -0.892565 3 C s 28 -0.823385 1 C dyz
64 -0.824685 3 C s 14 -0.782174 1 C s
85 -0.681710 3 C dyy 22 0.626952 1 C dyz
Vector 132 Occ=0.000000D+00 E= 4.154216D+00
MO Center= 1.0D-01, 1.9D-02, 2.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.711619 2 C s 119 3.217379 7 H s
10 -3.198339 1 C s 56 -2.806924 2 C dyy
14 2.261495 1 C s 35 -2.205601 2 C s
43 -2.137232 2 C s 54 -1.906397 2 C dxy
40 -1.824968 2 C px 82 1.726370 3 C dxx
Vector 133 Occ=0.000000D+00 E= 4.194091D+00
MO Center= -7.3D-02, -3.6D-01, 1.0D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.945597 3 C s 39 -2.697474 2 C s
72 -2.183236 3 C s 43 1.851741 2 C s
10 -1.833768 1 C s 70 1.560188 3 C py
56 1.379668 2 C dyy 64 -1.364293 3 C s
41 1.315094 2 C py 40 -1.294801 2 C px
Vector 134 Occ=0.000000D+00 E= 4.244067D+00
MO Center= 7.5D-03, 5.6D-01, -6.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.888375 3 C s 39 -4.165013 2 C s
41 2.327978 2 C py 72 -2.309047 3 C s
53 2.180032 2 C dxx 85 -1.982276 3 C dyy
43 1.875537 2 C s 64 -1.774718 3 C s
70 1.574264 3 C py 35 1.496024 2 C s
Vector 135 Occ=0.000000D+00 E= 4.440043D+00
MO Center= 1.7D-02, 2.8D-02, -1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.232213 2 C s 14 3.017878 1 C s
139 2.779575 9 H s 43 -2.355105 2 C s
68 -2.311347 3 C s 119 -2.118425 7 H s
82 -2.102105 3 C dxx 129 1.774792 8 H s
54 1.384359 2 C dxy 64 -1.280469 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642539D+00
MO Center= 7.2D-01, -3.5D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.265403 1 C s 43 -3.764813 2 C s
129 -2.423524 8 H s 68 2.034525 3 C s
53 -1.983096 2 C dxx 85 1.987605 3 C dyy
44 1.888648 2 C px 35 -1.860215 2 C s
139 -1.776432 9 H s 6 1.669633 1 C s
Vector 137 Occ=0.000000D+00 E= 4.909276D+00
MO Center= 6.0D-02, 3.5D-01, -5.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.129544 2 C dxx 6 2.099739 1 C s
10 -1.863814 1 C s 139 -1.831993 9 H s
7 1.664544 1 C px 24 1.668666 1 C dxx
36 1.495836 2 C px 64 1.366415 3 C s
82 1.370621 3 C dxx 29 1.287700 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.061217D+00
MO Center= -3.8D-02, -5.2D-01, 1.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.794451 2 C px 14 1.572613 1 C s
73 -1.067036 3 C px 74 -1.050393 3 C py
130 -1.005588 8 H s 66 0.995357 3 C py
140 0.881994 9 H s 72 -0.831538 3 C s
89 -0.736356 4 H s 131 -0.730759 8 H s
Vector 139 Occ=0.000000D+00 E= 5.068195D+00
MO Center= -1.1D+00, 4.9D-01, -2.3D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.106960 2 C s 72 -1.863179 3 C s
9 1.263609 1 C pz 109 -0.935640 6 H s
99 0.866269 5 H s 104 0.827352 5 H pz
45 -0.787683 2 C py 22 0.742223 1 C dyz
73 0.744095 3 C px 39 -0.731016 2 C s
Vector 140 Occ=0.000000D+00 E= 5.172716D+00
MO Center= -4.3D-01, -1.2D-01, 7.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.302366 2 C dxy 43 -2.732622 2 C s
119 -2.634502 7 H s 37 2.079104 2 C py
66 2.071716 3 C py 72 2.054790 3 C s
139 1.790332 9 H s 82 -1.339972 3 C dxx
8 1.318307 1 C py 83 -1.277346 3 C dxy
Vector 141 Occ=0.000000D+00 E= 5.199824D+00
MO Center= 5.8D-01, 4.9D-03, 8.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.047808 2 C dyy 35 1.736484 2 C s
37 -1.582843 2 C py 65 1.580002 3 C px
83 1.517848 3 C dxy 64 -1.368063 3 C s
66 -1.290523 3 C py 82 -1.241674 3 C dxx
48 -1.195054 2 C dxy 45 0.969651 2 C py
Vector 142 Occ=0.000000D+00 E= 8.653175D+00
MO Center= 7.0D-01, -2.1D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.366691 3 C s 43 -4.868113 2 C s
39 4.692005 2 C s 35 4.453838 2 C s
68 3.469050 3 C s 14 2.746906 1 C s
76 -2.290353 3 C dxx 79 -2.261772 3 C dyy
81 -2.266669 3 C dzz 47 -2.224361 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811034D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.053071 1 C s 6 6.649493 1 C s
21 -3.162168 1 C dyy 23 -3.171058 1 C dzz
18 -3.128984 1 C dxx 27 -2.502019 1 C dyy
29 -2.406037 1 C dzz 24 -2.393577 1 C dxx
43 -2.198200 2 C s 2 -1.794431 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949314D+00
MO Center= 6.2D-01, -1.6D-01, 7.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.773418 2 C s 68 -5.912424 3 C s
35 4.395201 2 C s 64 -4.271652 3 C s
43 -3.572725 2 C s 72 3.588190 3 C s
50 -2.312863 2 C dyy 52 -2.302187 2 C dzz
10 -2.267563 1 C s 47 -2.268594 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.464279D+01
MO Center= 6.8D-01, -2.5D-01, 8.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.669458 2 C s 64 -5.044798 3 C s
39 -4.987454 2 C s 68 -4.717988 3 C s
35 -3.452611 2 C s 60 3.310859 3 C s
14 -3.267077 1 C s 31 2.840861 2 C s
53 2.012741 2 C dxx 56 1.992604 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531315D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.582360 1 C s 6 5.735378 1 C s
2 -4.412026 1 C s 39 -3.213129 2 C s
27 -2.780379 1 C dyy 23 -2.708297 1 C dzz
21 -2.689237 1 C dyy 18 -2.649561 1 C dxx
24 -2.627606 1 C dxx 29 -2.587882 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561258D+01
MO Center= 6.2D-01, -1.3D-01, 7.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.969183 2 C s 68 -6.787480 3 C s
43 -5.245548 2 C s 72 4.739031 3 C s
35 4.179557 2 C s 64 -3.709354 3 C s
31 -3.374303 2 C s 60 3.037935 3 C s
53 -2.471420 2 C dxx 58 -2.289117 2 C dzz
center of mass
--------------
x = 0.05158204 y = -0.00206980 z = 0.00567596
moments of inertia (a.u.)
------------------
69.449010412356 59.496386115303 -19.446994378725
59.496386115303 165.204799077885 9.797259542425
-19.446994378725 9.797259542425 218.216524723550
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137573 -0.068786 -0.068786 0.000000
1 0 1 0 0.082975 0.041487 0.041487 0.000000
1 0 0 1 -0.027948 -0.013974 -0.013974 0.000000
2 2 0 0 -14.593211 -58.009803 -58.009803 101.426395
2 1 1 0 0.037593 17.742372 17.742372 -35.447151
2 1 0 1 0.202141 -6.013610 -6.013610 12.229362
2 0 2 0 -14.254197 -28.819009 -28.819009 43.383821
2 0 1 1 -0.107011 3.015969 3.015969 -6.138949
2 0 0 2 -16.368003 -11.783345 -11.783345 7.198687
Task times cpu: 17.7s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17396246 0.38268358 -0.14286238
2 C 6.0000 0.31644254 0.35272258 0.00633963
3 C 6.0000 1.05028854 -0.74342042 0.15794063
4 H 1.0000 -1.61732246 -0.58016242 0.12101363
5 H 1.0000 -1.45655746 0.58342158 -1.17953738
6 H 1.0000 -1.62362746 1.15082058 0.48582863
7 H 1.0000 0.81591954 1.31690058 -0.00447738
8 H 1.0000 0.60050554 -1.72880442 0.17724163
9 H 1.0000 2.12447054 -0.69409042 0.27142363
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8692377250
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53991
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62067
18 Bend 4 1 6 108.32885
19 Bend 5 1 6 108.12099
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 13.41782
24 Torsion 3 2 1 5 -105.00218
25 Torsion 3 2 1 6 134.48326
26 Torsion 4 1 2 7 -166.02415
27 Torsion 5 1 2 7 75.55585
28 Torsion 6 1 2 7 -44.95871
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17396246 0.38268358 -0.14286238
C 0.31644254 0.35272258 0.00633963
C 1.05028854 -0.74342042 0.15794063
H -1.61732246 -0.58016242 0.12101363
H -1.45655746 0.58342158 -1.17953738
H -1.62362746 1.15082058 0.48582863
H 0.81591954 1.31690058 -0.00447738
H 0.60050554 -1.72880442 0.17724163
H 2.12447054 -0.69409042 0.27142363
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 798.9
Time prior to 1st pass: 798.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9510230533 -1.89D+02 3.97D-04 8.12D-03 803.1
d= 0,ls=0.0,diis 2 -117.9525289326 -1.51D-03 5.53D-05 5.37D-05 807.3
d= 0,ls=0.0,diis 3 -117.9525443738 -1.54D-05 1.35D-05 1.62D-06 811.5
d= 0,ls=0.0,diis 4 -117.9525441918 1.82D-07 5.87D-06 3.29D-06 815.7
Total DFT energy = -117.952544191821
One electron energy = -297.153978751874
Coulomb energy = 126.841001645414
Exchange-Corr. energy = -18.508804810369
Nuclear repulsion energy = 70.869237725008
Numeric. integr. density = 24.000004718429
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017913D+01
MO Center= 3.2D-01, 3.5D-01, 6.4D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564831 2 C s 31 0.452876 2 C s
39 0.068593 2 C s 43 -0.055434 2 C s
72 0.033280 3 C s 35 0.029939 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016949D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452968 1 C s
10 0.058637 1 C s 6 0.035699 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016310D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564848 3 C s 60 0.452960 3 C s
68 0.057919 3 C s 64 0.036796 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910940D-01
MO Center= 8.0D-02, 6.1D-02, 3.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343792 2 C s 64 0.256543 3 C s
6 0.252845 1 C s 39 0.139273 2 C s
31 -0.128642 2 C s 68 0.098165 3 C s
60 -0.096714 3 C s 2 -0.093437 1 C s
30 -0.086633 2 C s 10 0.080030 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897311D-01
MO Center= -2.6D-01, 9.3D-03, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342128 1 C s 64 -0.307004 3 C s
10 0.149010 1 C s 2 -0.126193 1 C s
68 -0.118190 3 C s 36 -0.111941 2 C px
60 0.110447 3 C s 1 -0.084194 1 C s
109 0.084580 6 H s 99 0.081231 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579310D-01
MO Center= 3.8D-01, -7.8D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301027 2 C s 64 -0.232716 3 C s
119 0.140233 7 H s 39 0.133093 2 C s
6 -0.129088 1 C s 129 -0.116565 8 H s
66 0.114918 3 C py 118 0.114505 7 H s
68 -0.110489 3 C s 31 -0.101738 2 C s
Vector 7 Occ=2.000000D+00 E=-4.712189D-01
MO Center= 4.6D-01, -5.7D-02, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205389 3 C px 139 0.172775 9 H s
37 0.159579 2 C py 61 0.151730 3 C px
138 0.125645 9 H s 8 0.124102 1 C py
119 0.122172 7 H s 33 0.117978 2 C py
69 0.098294 3 C px 109 0.096473 6 H s
Vector 8 Occ=2.000000D+00 E=-4.270031D-01
MO Center= 3.8D-03, -3.5D-01, 3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223370 3 C py 129 -0.180569 8 H s
36 0.174568 2 C px 62 0.164261 3 C py
7 -0.153696 1 C px 128 -0.124205 8 H s
32 0.122423 2 C px 37 -0.121948 2 C py
89 0.120136 4 H s 70 0.115526 3 C py
Vector 9 Occ=2.000000D+00 E=-4.184651D-01
MO Center= -1.1D+00, 4.8D-01, -2.6D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.271103 1 C pz 99 -0.209408 5 H s
5 0.193472 1 C pz 13 0.163284 1 C pz
109 0.163134 6 H s 98 -0.147415 5 H s
108 0.114957 6 H s 38 0.109500 2 C pz
100 -0.091707 5 H s 110 0.075718 6 H s
Vector 10 Occ=2.000000D+00 E=-3.758013D-01
MO Center= -5.7D-01, 1.4D-01, 2.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226280 1 C py 89 -0.177156 4 H s
4 0.162871 1 C py 109 0.156834 6 H s
65 -0.152694 3 C px 12 0.150311 1 C py
37 -0.128350 2 C py 88 -0.121265 4 H s
139 -0.118378 9 H s 108 0.112687 6 H s
Vector 11 Occ=2.000000D+00 E=-3.498007D-01
MO Center= 3.4D-01, -4.6D-02, 4.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.177855 7 H s 7 0.176375 1 C px
36 -0.169932 2 C px 129 -0.145154 8 H s
139 0.136529 9 H s 118 -0.131345 7 H s
37 -0.128858 2 C py 3 0.121930 1 C px
65 0.120416 3 C px 32 -0.116681 2 C px
Vector 12 Occ=2.000000D+00 E=-2.630333D-01
MO Center= 5.3D-01, -1.8D-01, 4.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274119 3 C pz 38 0.253165 2 C pz
71 0.235151 3 C pz 42 0.210864 2 C pz
63 0.183003 3 C pz 34 0.167707 2 C pz
99 0.105035 5 H s 100 0.091575 5 H s
9 -0.079269 1 C pz 109 -0.075717 6 H s
Vector 13 Occ=0.000000D+00 E=-4.586987D-03
MO Center= -6.0D-01, 4.8D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.059530 1 C s 43 -3.692139 2 C s
72 2.488821 3 C s 44 1.806337 2 C px
121 -1.615289 7 H s 45 1.262068 2 C py
131 -1.052087 8 H s 101 -1.028983 5 H s
111 -1.011106 6 H s 91 -0.982007 4 H s
Vector 14 Occ=0.000000D+00 E=-5.286185D-04
MO Center= 5.4D-01, -3.3D-01, 3.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.909544 3 C s 75 -0.803383 3 C pz
46 0.772969 2 C pz 43 -0.723804 2 C s
101 0.650030 5 H s 91 -0.469708 4 H s
45 0.463077 2 C py 42 0.418998 2 C pz
71 -0.354022 3 C pz 38 0.272744 2 C pz
Vector 15 Occ=0.000000D+00 E= 1.545145D-02
MO Center= 4.9D-01, 3.5D-01, 6.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.049653 1 C s 121 2.311067 7 H s
72 -1.812470 3 C s 141 1.765743 9 H s
43 -1.688303 2 C s 91 -1.570797 4 H s
45 -0.967145 2 C py 101 -0.756718 5 H s
131 -0.596619 8 H s 73 -0.589545 3 C px
Vector 16 Occ=0.000000D+00 E= 1.746820D-02
MO Center= 4.8D-01, -9.7D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.472487 3 C s 43 -3.814475 2 C s
131 -2.514269 8 H s 111 1.292703 6 H s
141 -1.226576 9 H s 121 1.053453 7 H s
101 0.662957 5 H s 15 0.498255 1 C px
73 -0.391847 3 C px 16 -0.330771 1 C py
Vector 17 Occ=0.000000D+00 E= 3.507707D-02
MO Center= -1.3D+00, 1.2D+00, -8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.182936 2 C s 72 -3.924148 3 C s
101 -3.868005 5 H s 111 3.062862 6 H s
17 -1.708686 1 C pz 45 -1.317700 2 C py
73 1.079209 3 C px 91 1.001551 4 H s
14 -0.781124 1 C s 46 0.668371 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.508362D-02
MO Center= 7.6D-01, -1.2D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.774766 9 H s 121 -5.213217 7 H s
131 -4.531385 8 H s 73 -3.755476 3 C px
44 3.030679 2 C px 43 2.994518 2 C s
45 2.756477 2 C py 74 -2.480710 3 C py
111 1.604007 6 H s 101 1.133911 5 H s
Vector 19 Occ=0.000000D+00 E= 5.588257D-02
MO Center= -9.8D-01, -9.4D-01, 3.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.317858 4 H s 131 -3.910138 8 H s
111 -2.742893 6 H s 72 -2.467215 3 C s
141 2.027186 9 H s 16 1.881563 1 C py
43 1.870301 2 C s 44 1.540607 2 C px
74 -1.502164 3 C py 101 -1.331785 5 H s
Vector 20 Occ=0.000000D+00 E= 7.874487D-02
MO Center= -5.6D-01, 1.8D-01, 4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.612541 2 C s 72 -8.722753 3 C s
14 -7.369033 1 C s 121 4.034837 7 H s
45 -3.815507 2 C py 15 -3.198116 1 C px
44 -2.736275 2 C px 101 -2.414562 5 H s
73 2.276387 3 C px 16 2.249648 1 C py
Vector 21 Occ=0.000000D+00 E= 8.794981D-02
MO Center= 5.8D-01, -4.0D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.297454 2 C s 72 -7.282950 3 C s
14 -5.182967 1 C s 45 -3.355415 2 C py
121 2.581163 7 H s 73 2.139225 3 C px
111 -2.060783 6 H s 15 -1.609980 1 C px
44 -1.529769 2 C px 75 1.327249 3 C pz
Vector 22 Occ=0.000000D+00 E= 9.143309D-02
MO Center= -5.1D-01, -2.6D-01, -2.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.861207 2 C s 72 -10.527714 3 C s
14 -5.321803 1 C s 45 -5.107392 2 C py
17 2.780410 1 C pz 16 2.764790 1 C py
111 -2.692271 6 H s 121 2.643693 7 H s
73 2.623162 3 C px 74 -2.209191 3 C py
Vector 23 Occ=0.000000D+00 E= 9.964913D-02
MO Center= -4.1D-01, 1.1D+00, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.671847 2 C s 14 -16.171719 1 C s
72 -9.648097 3 C s 44 -5.174762 2 C px
73 5.195257 3 C px 15 -4.932346 1 C px
45 -4.850149 2 C py 121 4.586765 7 H s
141 -4.425192 9 H s 131 3.756384 8 H s
Vector 24 Occ=0.000000D+00 E= 1.129350D-01
MO Center= 4.8D-01, -5.0D-02, 2.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.293016 2 C s 14 -11.292476 1 C s
44 -6.207166 2 C px 73 4.172634 3 C px
141 -2.048916 9 H s 15 -1.991192 1 C px
74 -1.926375 3 C py 121 1.856980 7 H s
72 -1.679933 3 C s 68 1.543056 3 C s
Vector 25 Occ=0.000000D+00 E= 1.222184D-01
MO Center= -8.6D-01, 5.0D-01, -9.3D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.231521 1 C s 72 4.067789 3 C s
43 -3.541431 2 C s 44 3.534332 2 C px
91 -3.479650 4 H s 111 -2.822397 6 H s
101 -2.386265 5 H s 45 2.340765 2 C py
141 -2.267695 9 H s 121 -1.983008 7 H s
Vector 26 Occ=0.000000D+00 E= 1.376784D-01
MO Center= 3.0D-01, 8.1D-02, -3.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.703325 1 C s 72 -14.599283 3 C s
44 12.101284 2 C px 15 6.737671 1 C px
74 -6.081008 3 C py 121 -5.069913 7 H s
101 2.807726 5 H s 16 -2.394199 1 C py
131 -2.350089 8 H s 111 2.337935 6 H s
Vector 27 Occ=0.000000D+00 E= 1.380602D-01
MO Center= 2.7D-01, -8.1D-02, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.467374 1 C s 72 -7.849007 3 C s
43 -6.152588 2 C s 44 5.932325 2 C px
74 -4.740857 3 C py 131 -4.419210 8 H s
121 3.628414 7 H s 91 -3.489336 4 H s
15 2.680209 1 C px 45 -2.447445 2 C py
Vector 28 Occ=0.000000D+00 E= 1.440066D-01
MO Center= 2.7D-01, -4.7D-01, 5.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.097861 3 C s 14 -4.236735 1 C s
111 4.118511 6 H s 131 -3.449903 8 H s
101 -2.997401 5 H s 141 -2.989301 9 H s
91 2.564645 4 H s 17 -2.509037 1 C pz
68 -2.168984 3 C s 75 1.451320 3 C pz
Vector 29 Occ=0.000000D+00 E= 1.466611D-01
MO Center= 4.1D-01, -1.1D+00, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.697418 1 C s 131 -6.578752 8 H s
44 6.189042 2 C px 43 -5.563653 2 C s
74 -4.299558 3 C py 91 3.724771 4 H s
101 3.105531 5 H s 15 2.990784 1 C px
72 2.839345 3 C s 111 -2.685890 6 H s
Vector 30 Occ=0.000000D+00 E= 1.597547D-01
MO Center= 6.9D-01, 2.5D-01, 1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.014555 3 C s 45 11.589451 2 C py
14 -10.414999 1 C s 73 -10.189134 3 C px
121 -9.407406 7 H s 141 9.101846 9 H s
131 -5.957163 8 H s 15 -3.762203 1 C px
16 -3.010074 1 C py 91 -2.793191 4 H s
Vector 31 Occ=0.000000D+00 E= 1.659631D-01
MO Center= -1.9D-01, 5.8D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.436691 3 C s 43 -39.488963 2 C s
44 -15.535500 2 C px 45 15.506756 2 C py
74 14.040360 3 C py 14 -11.500780 1 C s
91 -9.367549 4 H s 131 6.553854 8 H s
16 -6.482120 1 C py 101 4.883046 5 H s
Vector 32 Occ=0.000000D+00 E= 1.848984D-01
MO Center= -9.8D-01, 4.9D-01, 3.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.479334 8 H s 111 3.437445 6 H s
43 3.168289 2 C s 72 -3.005543 3 C s
91 -2.968282 4 H s 73 2.563132 3 C px
14 2.534302 1 C s 121 -2.539084 7 H s
110 -2.510347 6 H s 141 -2.235143 9 H s
Vector 33 Occ=0.000000D+00 E= 2.021947D-01
MO Center= -1.8D-01, 2.1D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.874754 3 C s 43 -14.436353 2 C s
14 -10.248898 1 C s 44 -7.222361 2 C px
73 -6.056824 3 C px 45 5.665854 2 C py
74 3.980742 3 C py 141 3.649383 9 H s
15 -3.399054 1 C px 100 2.352271 5 H s
Vector 34 Occ=0.000000D+00 E= 2.085907D-01
MO Center= 1.3D-01, -2.5D-01, 4.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.234090 1 C s 43 -22.905060 2 C s
44 15.194513 2 C px 15 9.100504 1 C px
74 -5.497098 3 C py 72 -4.721362 3 C s
131 -4.075150 8 H s 130 -3.687809 8 H s
68 3.653703 3 C s 45 -2.592938 2 C py
Vector 35 Occ=0.000000D+00 E= 2.216265D-01
MO Center= 3.9D-01, -2.4D-02, -6.6D-03, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.297258 2 C s 72 -54.711990 3 C s
14 -23.155207 1 C s 45 -19.155199 2 C py
74 -9.541742 3 C py 73 6.580387 3 C px
121 6.432740 7 H s 15 -5.317135 1 C px
16 4.908256 1 C py 39 -4.363540 2 C s
Vector 36 Occ=0.000000D+00 E= 2.603148D-01
MO Center= -1.2D-01, 2.6D-01, -8.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.044183 1 C s 44 15.383342 2 C px
72 -11.439937 3 C s 74 -6.837446 3 C py
15 6.761169 1 C px 121 -6.564940 7 H s
43 -6.292883 2 C s 73 -5.933996 3 C px
131 -5.580197 8 H s 141 5.513308 9 H s
Vector 37 Occ=0.000000D+00 E= 2.876769D-01
MO Center= -1.2D+00, 2.4D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.282024 1 C s 72 -17.491308 3 C s
10 8.041376 1 C s 45 -7.862566 2 C py
73 7.151474 3 C px 39 -5.479921 2 C s
100 -5.464819 5 H s 110 -4.772628 6 H s
90 -4.632929 4 H s 121 4.098878 7 H s
Vector 38 Occ=0.000000D+00 E= 3.486091D-01
MO Center= 3.2D-01, -1.6D-01, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.462623 1 C s 43 -18.615343 2 C s
72 13.179493 3 C s 44 12.838836 2 C px
73 -12.841958 3 C px 45 12.179158 2 C py
121 -8.339329 7 H s 141 7.185731 9 H s
131 -7.145099 8 H s 10 5.702449 1 C s
Vector 39 Occ=0.000000D+00 E= 3.734202D-01
MO Center= 2.9D-01, -3.3D-01, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.557785 3 C s 68 8.827166 3 C s
39 -7.614261 2 C s 14 6.479514 1 C s
44 5.660382 2 C px 43 4.608397 2 C s
74 -4.627287 3 C py 41 4.026764 2 C py
70 3.895589 3 C py 45 -3.004754 2 C py
Vector 40 Occ=0.000000D+00 E= 4.059624D-01
MO Center= 2.2D-01, -9.4D-02, 3.1D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.429097 2 C s 68 -6.406667 3 C s
14 -5.934761 1 C s 72 -5.798624 3 C s
45 -4.259598 2 C py 44 -2.610917 2 C px
121 2.397144 7 H s 15 -2.346697 1 C px
64 2.221818 3 C s 10 1.856897 1 C s
Vector 41 Occ=0.000000D+00 E= 4.318607D-01
MO Center= -5.6D-01, 2.1D-01, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.523567 2 C s 14 -7.773910 1 C s
39 -5.109597 2 C s 73 -3.649788 3 C px
10 -3.450009 1 C s 141 3.208629 9 H s
100 2.496085 5 H s 130 -2.343727 8 H s
121 -2.251054 7 H s 35 2.227352 2 C s
Vector 42 Occ=0.000000D+00 E= 4.422649D-01
MO Center= -2.9D-01, 1.3D-01, -1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.849162 2 C s 72 -11.752531 3 C s
14 -10.465737 1 C s 10 -5.687749 1 C s
45 -4.293201 2 C py 74 -3.710983 3 C py
110 3.173029 6 H s 131 -2.477319 8 H s
141 2.363919 9 H s 120 2.197876 7 H s
Vector 43 Occ=0.000000D+00 E= 4.631766D-01
MO Center= 4.4D-01, -8.7D-03, 7.1D-03, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.599775 2 C s 39 -6.022383 2 C s
72 -4.071242 3 C s 44 3.297045 2 C px
14 2.959326 1 C s 74 -2.898606 3 C py
120 -2.345732 7 H s 131 -2.128583 8 H s
121 -2.044512 7 H s 17 -1.998635 1 C pz
Vector 44 Occ=0.000000D+00 E= 4.709255D-01
MO Center= -1.0D+00, 4.7D-01, -1.7D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.195204 3 C s 43 -7.758675 2 C s
45 6.660461 2 C py 16 -4.870279 1 C py
91 -4.240579 4 H s 68 4.098524 3 C s
10 3.432731 1 C s 74 3.428190 3 C py
44 -3.306890 2 C px 131 2.861315 8 H s
Vector 45 Occ=0.000000D+00 E= 5.083064D-01
MO Center= -6.3D-02, -9.0D-03, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.517500 2 C s 72 -16.025889 3 C s
10 -9.396718 1 C s 14 -4.514509 1 C s
45 -4.405523 2 C py 39 3.464459 2 C s
6 2.951040 1 C s 73 2.272304 3 C px
130 2.069480 8 H s 110 1.842250 6 H s
Vector 46 Occ=0.000000D+00 E= 5.131930D-01
MO Center= -1.2D-01, -2.5D-02, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.043358 1 C s 43 -4.256683 2 C s
39 -4.172357 2 C s 14 3.725370 1 C s
6 -3.086867 1 C s 100 -2.307733 5 H s
68 2.209381 3 C s 130 -1.954075 8 H s
120 1.890446 7 H s 27 -1.839724 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.271123D-01
MO Center= 5.4D-01, -5.6D-02, 2.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.865674 3 C s 45 2.784461 2 C py
43 -2.691245 2 C s 68 1.518405 3 C s
121 -1.432783 7 H s 120 -1.211972 7 H s
13 -0.961563 1 C pz 46 -0.883045 2 C pz
17 0.848727 1 C pz 101 0.852909 5 H s
Vector 48 Occ=0.000000D+00 E= 5.388412D-01
MO Center= 3.4D-01, -6.1D-01, 4.1D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.220674 3 C s 68 -11.192313 3 C s
39 8.766626 2 C s 43 -8.194105 2 C s
10 -5.283444 1 C s 64 3.616105 3 C s
44 -3.419432 2 C px 14 -3.164718 1 C s
35 -3.005083 2 C s 121 2.580576 7 H s
Vector 49 Occ=0.000000D+00 E= 5.515339D-01
MO Center= 2.2D-01, 9.7D-02, -7.1D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.850807 2 C s 72 -11.750838 3 C s
10 8.175816 1 C s 68 -5.657875 3 C s
140 3.518595 9 H s 39 -3.028220 2 C s
45 -2.929903 2 C py 14 -2.823770 1 C s
74 -2.761189 3 C py 6 -2.713915 1 C s
Vector 50 Occ=0.000000D+00 E= 5.603014D-01
MO Center= -1.5D-01, 3.0D-01, -4.8D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.038407 1 C s 43 -7.189040 2 C s
39 5.596826 2 C s 10 4.105939 1 C s
44 4.056526 2 C px 100 -2.715052 5 H s
101 2.379557 5 H s 120 -2.375268 7 H s
15 2.315985 1 C px 13 -2.114473 1 C pz
Vector 51 Occ=0.000000D+00 E= 5.639421D-01
MO Center= -3.1D-01, 2.3D-01, 4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.336814 1 C s 72 -6.713469 3 C s
44 6.114842 2 C px 68 5.306820 3 C s
110 -3.028787 6 H s 15 2.961310 1 C px
10 2.817740 1 C s 74 -2.593242 3 C py
111 2.605048 6 H s 43 -2.026717 2 C s
Vector 52 Occ=0.000000D+00 E= 5.833658D-01
MO Center= -6.5D-01, -5.3D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.580072 2 C s 72 -13.546478 3 C s
10 -9.653100 1 C s 68 4.829097 3 C s
45 -4.617617 2 C py 90 4.336578 4 H s
14 -4.045487 1 C s 39 -3.180092 2 C s
6 2.625758 1 C s 131 2.568278 8 H s
Vector 53 Occ=0.000000D+00 E= 5.992247D-01
MO Center= -4.7D-04, 9.4D-02, -3.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.523023 2 C s 72 -6.410692 3 C s
39 -6.298217 2 C s 14 -4.244297 1 C s
10 2.994444 1 C s 101 -2.162887 5 H s
45 -1.882151 2 C py 68 1.828365 3 C s
13 1.781102 1 C pz 111 1.748892 6 H s
Vector 54 Occ=0.000000D+00 E= 6.047471D-01
MO Center= -1.5D-01, 1.7D-01, 2.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.788059 2 C s 72 -16.451596 3 C s
39 -14.033099 2 C s 10 8.861200 1 C s
45 -5.531193 2 C py 14 -4.427127 1 C s
68 3.531127 3 C s 35 3.446504 2 C s
15 -3.356405 1 C px 44 -3.350754 2 C px
Vector 55 Occ=0.000000D+00 E= 6.431545D-01
MO Center= 4.7D-01, -2.4D-02, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.355080 1 C s 43 3.477678 2 C s
39 -3.137349 2 C s 72 -3.039551 3 C s
100 -2.168415 5 H s 13 -1.832490 1 C pz
6 -1.257083 1 C s 42 1.137144 2 C pz
35 0.963454 2 C s 14 0.946878 1 C s
Vector 56 Occ=0.000000D+00 E= 6.749130D-01
MO Center= 4.6D-01, -8.6D-02, 7.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.907776 1 C s 43 -4.865823 2 C s
39 2.988734 2 C s 44 2.747414 2 C px
10 -2.482790 1 C s 73 -2.001713 3 C px
72 1.911364 3 C s 130 -1.523063 8 H s
45 1.476945 2 C py 120 -1.316210 7 H s
Vector 57 Occ=0.000000D+00 E= 6.886631D-01
MO Center= 8.6D-01, -2.4D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.399168 1 C s 43 -14.118451 2 C s
44 10.464168 2 C px 73 -9.148052 3 C px
45 8.627482 2 C py 72 8.080827 3 C s
120 -6.286681 7 H s 121 -5.843034 7 H s
130 -5.738402 8 H s 10 4.904561 1 C s
Vector 58 Occ=0.000000D+00 E= 7.042115D-01
MO Center= -9.0D-01, 2.0D-01, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.353948 1 C s 43 -10.658488 2 C s
10 -9.415029 1 C s 72 -6.010591 3 C s
44 5.627390 2 C px 15 4.752151 1 C px
39 4.601994 2 C s 40 -4.178014 2 C px
11 -3.903758 1 C px 100 -2.987530 5 H s
Vector 59 Occ=0.000000D+00 E= 7.239210D-01
MO Center= 7.4D-01, -2.0D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.123140 3 C s 43 -21.541088 2 C s
68 -15.626319 3 C s 39 15.470499 2 C s
45 7.123738 2 C py 41 -6.732813 2 C py
74 6.759107 3 C py 70 -6.562210 3 C py
44 -6.000709 2 C px 40 5.275370 2 C px
Vector 60 Occ=0.000000D+00 E= 7.876131D-01
MO Center= -7.3D-02, 3.8D-01, 3.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.457499 1 C s 41 4.637175 2 C py
72 -4.522438 3 C s 68 4.129615 3 C s
45 -3.279903 2 C py 119 -2.751441 7 H s
43 -2.671450 2 C s 121 2.384013 7 H s
12 -1.737144 1 C py 73 1.669484 3 C px
Vector 61 Occ=0.000000D+00 E= 7.931357D-01
MO Center= 8.0D-04, -1.6D-01, 1.4D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.983986 2 C s 10 -4.368035 1 C s
43 -4.196131 2 C s 69 3.676521 3 C px
40 -3.479351 2 C px 14 3.327870 1 C s
44 2.533971 2 C px 73 -2.347271 3 C px
139 -2.228408 9 H s 131 -2.018160 8 H s
Vector 62 Occ=0.000000D+00 E= 8.657306D-01
MO Center= -1.1D+00, 2.4D-01, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.797097 3 C px 40 1.730662 2 C px
41 1.286392 2 C py 72 -1.128090 3 C s
14 1.076920 1 C s 10 0.910424 1 C s
120 -0.791543 7 H s 139 0.785059 9 H s
68 0.776326 3 C s 129 -0.757888 8 H s
Vector 63 Occ=0.000000D+00 E= 9.160006D-01
MO Center= 1.1D+00, -9.7D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.223044 1 C s 69 3.577656 3 C px
40 -3.093495 2 C px 43 -3.056203 2 C s
44 2.657145 2 C px 39 2.191961 2 C s
70 2.153085 3 C py 139 -1.717447 9 H s
72 -1.564388 3 C s 41 -1.466037 2 C py
Vector 64 Occ=0.000000D+00 E= 9.375344D-01
MO Center= 2.0D-01, 1.5D-02, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.288853 1 C s 39 -5.093535 2 C s
72 3.580979 3 C s 40 2.566810 2 C px
41 1.882441 2 C py 45 1.871091 2 C py
11 1.820579 1 C px 43 -1.754385 2 C s
68 1.591153 3 C s 69 -1.332331 3 C px
Vector 65 Occ=0.000000D+00 E= 9.440477D-01
MO Center= 1.0D-01, 1.4D-02, -1.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.226826 1 C s 40 5.153063 2 C px
72 4.773159 3 C s 39 -4.505529 2 C s
14 -3.203103 1 C s 11 2.779484 1 C px
45 2.214573 2 C py 68 -1.820348 3 C s
120 -1.315238 7 H s 69 -1.261987 3 C px
Vector 66 Occ=0.000000D+00 E= 9.964464D-01
MO Center= -5.8D-05, 3.7D-01, -6.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.115124 1 C s 39 -1.719085 2 C s
10 1.563510 1 C s 109 1.252817 6 H s
28 -1.175925 1 C dyz 27 -1.020436 1 C dyy
6 -0.978423 1 C s 127 0.886112 7 H pz
42 -0.862952 2 C pz 26 0.829358 1 C dxz
Vector 67 Occ=0.000000D+00 E= 1.012294D+00
MO Center= 7.7D-01, -6.1D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.245969 1 C s 39 -1.986143 2 C s
71 1.422350 3 C pz 42 -1.348471 2 C pz
72 1.227060 3 C s 137 -1.199905 8 H pz
40 1.118698 2 C px 13 1.000482 1 C pz
127 0.816149 7 H pz 14 -0.658748 1 C s
Vector 68 Occ=0.000000D+00 E= 1.054460D+00
MO Center= -3.7D-02, -1.3D-03, 5.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.945344 2 C s 10 -5.993596 1 C s
41 -4.614761 2 C py 43 -3.776178 2 C s
35 -3.313349 2 C s 72 3.148400 3 C s
68 -2.847104 3 C s 58 -2.117768 2 C dzz
6 2.016865 1 C s 27 1.821142 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.094524D+00
MO Center= -8.4D-01, 8.0D-02, -3.4D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.657118 2 C s 72 -5.960304 3 C s
14 -4.571090 1 C s 45 -3.477612 2 C py
12 -3.092517 1 C py 68 -2.762005 3 C s
16 2.167747 1 C py 10 -2.051911 1 C s
89 -1.848960 4 H s 91 1.685996 4 H s
Vector 70 Occ=0.000000D+00 E= 1.103747D+00
MO Center= -1.6D-01, -1.2D-01, 3.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.939432 2 C s 39 3.604052 2 C s
10 -2.708919 1 C s 68 2.709758 3 C s
72 2.537387 3 C s 35 -2.181616 2 C s
13 -2.038314 1 C pz 40 -1.818425 2 C px
14 1.602303 1 C s 109 1.473433 6 H s
Vector 71 Occ=0.000000D+00 E= 1.138335D+00
MO Center= 5.2D-02, -2.7D-01, 4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.471022 1 C s 43 -3.965183 2 C s
70 3.366940 3 C py 68 3.294025 3 C s
40 -3.226190 2 C px 41 2.984853 2 C py
44 2.534453 2 C px 12 -2.117661 1 C py
35 -1.947401 2 C s 15 1.670054 1 C px
Vector 72 Occ=0.000000D+00 E= 1.159804D+00
MO Center= -6.3D-01, 1.3D-01, 8.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.278776 2 C s 14 -3.334916 1 C s
13 -3.248795 1 C pz 72 -2.621413 3 C s
68 -2.037938 3 C s 12 1.942438 1 C py
41 -1.705565 2 C py 99 -1.553880 5 H s
89 1.305404 4 H s 44 -1.267704 2 C px
Vector 73 Occ=0.000000D+00 E= 1.182821D+00
MO Center= -7.9D-01, 2.2D-01, -9.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.044538 2 C s 10 4.952546 1 C s
72 4.631831 3 C s 11 3.965430 1 C px
35 -2.840466 2 C s 64 2.615653 3 C s
56 -2.440119 2 C dyy 82 1.823297 3 C dxx
68 -1.776943 3 C s 85 1.777105 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.200380D+00
MO Center= -2.1D-01, 9.2D-02, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.113326 1 C s 68 3.785244 3 C s
39 -3.384731 2 C s 12 -2.445585 1 C py
64 -2.135949 3 C s 40 2.049904 2 C px
45 1.807913 2 C py 82 -1.711291 3 C dxx
6 -1.696615 1 C s 120 -1.679564 7 H s
Vector 75 Occ=0.000000D+00 E= 1.222849D+00
MO Center= -1.0D-02, 7.8D-02, -7.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.513847 3 C s 39 -3.518922 2 C s
64 -2.837002 3 C s 69 -2.543210 3 C px
43 -2.067450 2 C s 87 -1.904209 3 C dzz
41 1.882624 2 C py 85 -1.840564 3 C dyy
82 -1.634304 3 C dxx 99 -1.610956 5 H s
Vector 76 Occ=0.000000D+00 E= 1.270605D+00
MO Center= 2.0D-01, 6.1D-02, 5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.656516 3 C s 64 -2.674200 3 C s
10 -2.596418 1 C s 72 -2.321379 3 C s
85 -2.054913 3 C dyy 82 -1.863940 3 C dxx
69 -1.811786 3 C px 87 -1.660021 3 C dzz
41 1.623229 2 C py 86 -1.381941 3 C dyz
Vector 77 Occ=0.000000D+00 E= 1.299257D+00
MO Center= 1.9D-01, -9.5D-02, 9.2D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.238169 3 C s 72 -6.905018 3 C s
10 -6.484942 1 C s 43 5.246802 2 C s
39 -4.685646 2 C s 11 -3.414982 1 C px
40 -3.391865 2 C px 70 3.131648 3 C py
41 2.445225 2 C py 69 -2.121634 3 C px
Vector 78 Occ=0.000000D+00 E= 1.307152D+00
MO Center= -4.2D-01, 6.7D-01, -7.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.418730 1 C s 68 -7.403179 3 C s
40 7.077601 2 C px 72 6.840800 3 C s
43 -5.117211 2 C s 70 -2.676331 3 C py
41 -2.581299 2 C py 11 1.932602 1 C px
44 -1.923892 2 C px 45 1.715011 2 C py
Vector 79 Occ=0.000000D+00 E= 1.385736D+00
MO Center= -1.5D-01, 5.5D-02, 1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 18.038159 2 C s 43 -14.955549 2 C s
72 11.188401 3 C s 68 -6.876841 3 C s
41 -4.106474 2 C py 35 -3.475640 2 C s
58 -3.146838 2 C dzz 69 2.821689 3 C px
45 2.701545 2 C py 74 2.534806 3 C py
Vector 80 Occ=0.000000D+00 E= 1.389865D+00
MO Center= -4.1D-01, 4.4D-01, 6.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.762150 2 C s 43 -7.265689 2 C s
72 5.433222 3 C s 68 -5.030176 3 C s
35 -2.112530 2 C s 58 -1.812348 2 C dzz
57 1.793430 2 C dyz 56 -1.627204 2 C dyy
11 -1.571070 1 C px 64 1.554100 3 C s
Vector 81 Occ=0.000000D+00 E= 1.411193D+00
MO Center= -4.6D-01, 1.1D-01, -2.2D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.366962 3 C s 43 -6.452813 2 C s
89 -2.694743 4 H s 44 -2.577354 2 C px
74 2.517327 3 C py 45 2.465906 2 C py
27 2.343145 1 C dyy 41 -2.133428 2 C py
40 2.002406 2 C px 10 -1.982901 1 C s
Vector 82 Occ=0.000000D+00 E= 1.420623D+00
MO Center= 4.2D-01, 9.4D-02, -4.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.609396 3 C s 10 -4.118560 1 C s
70 3.122721 3 C py 41 2.703407 2 C py
72 -2.214397 3 C s 129 2.129450 8 H s
83 -2.081768 3 C dxy 25 -1.666614 1 C dxy
139 -1.652292 9 H s 130 1.587822 8 H s
Vector 83 Occ=0.000000D+00 E= 1.443726D+00
MO Center= -6.9D-01, 2.0D-01, 1.0D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.714626 1 C dyz 10 2.883707 1 C s
109 -2.457973 6 H s 99 2.273018 5 H s
29 -1.906272 1 C dzz 41 1.907240 2 C py
57 -1.895707 2 C dyz 68 1.839349 3 C s
13 1.751132 1 C pz 6 -1.614649 1 C s
Vector 84 Occ=0.000000D+00 E= 1.448854D+00
MO Center= -4.0D-01, -2.0D-01, 5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.707624 1 C s 39 -7.675105 2 C s
72 -6.054219 3 C s 43 5.415842 2 C s
68 4.622116 3 C s 29 -4.310903 1 C dzz
6 -3.927263 1 C s 24 -3.186289 1 C dxx
44 2.442112 2 C px 109 2.434324 6 H s
Vector 85 Occ=0.000000D+00 E= 1.479016D+00
MO Center= 5.3D-01, -4.2D-01, 4.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.710222 3 C s 10 8.793644 1 C s
72 -7.183472 3 C s 39 -6.631092 2 C s
85 -4.759932 3 C dyy 64 -4.222070 3 C s
35 3.668249 2 C s 6 -3.371506 1 C s
43 3.076378 2 C s 82 -3.090533 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.510568D+00
MO Center= 5.6D-01, -1.0D+00, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.267668 1 C s 68 7.408267 3 C s
44 6.195489 2 C px 43 -5.907880 2 C s
130 -4.006052 8 H s 73 -3.331721 3 C px
39 -3.239979 2 C s 45 2.961980 2 C py
121 -2.902728 7 H s 129 -2.806710 8 H s
Vector 87 Occ=0.000000D+00 E= 1.519103D+00
MO Center= 1.1D-01, 2.3D-01, -4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.514867 2 C s 26 3.372570 1 C dxz
99 -2.888211 5 H s 55 2.375361 2 C dxz
43 -2.294918 2 C s 120 -2.068465 7 H s
68 -1.990935 3 C s 10 -1.887798 1 C s
73 -1.779839 3 C px 14 1.719708 1 C s
Vector 88 Occ=0.000000D+00 E= 1.535789D+00
MO Center= 4.8D-01, 3.3D-01, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.835598 2 C s 39 -9.611039 2 C s
14 -8.523761 1 C s 72 -6.151336 3 C s
45 -4.936182 2 C py 73 4.573446 3 C px
44 -4.495930 2 C px 120 3.891000 7 H s
68 3.132586 3 C s 10 -2.904642 1 C s
Vector 89 Occ=0.000000D+00 E= 1.549930D+00
MO Center= -5.9D-01, -1.6D-01, -7.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.117573 1 C s 10 7.670428 1 C s
43 -6.356074 2 C s 90 -2.878717 4 H s
129 2.547272 8 H s 139 -2.322877 9 H s
83 -2.272884 3 C dxy 24 -2.239884 1 C dxx
72 2.131908 3 C s 100 -2.132277 5 H s
Vector 90 Occ=0.000000D+00 E= 1.591573D+00
MO Center= -7.9D-01, 1.6D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.830247 1 C s 72 -6.357354 3 C s
6 6.289331 1 C s 10 -4.466428 1 C s
27 4.261899 1 C dyy 109 -3.783416 6 H s
29 3.533782 1 C dzz 11 -2.854835 1 C px
45 -2.601024 2 C py 99 -2.574007 5 H s
Vector 91 Occ=0.000000D+00 E= 1.718218D+00
MO Center= -2.7D-01, 4.9D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.620557 1 C s 54 5.093546 2 C dxy
25 4.335444 1 C dxy 43 -4.206880 2 C s
10 -4.145902 1 C s 39 3.440744 2 C s
89 -3.445479 4 H s 6 3.284142 1 C s
27 2.917408 1 C dyy 56 -2.888211 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.859900D+00
MO Center= 1.8D-01, 2.1D-03, -1.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.773234 7 H s 56 -7.060914 2 C dyy
82 6.560609 3 C dxx 139 -6.403656 9 H s
10 -6.018397 1 C s 54 -5.655392 2 C dxy
35 -3.893642 2 C s 72 -3.523788 3 C s
43 2.961369 2 C s 64 2.788484 3 C s
Vector 93 Occ=0.000000D+00 E= 1.992817D+00
MO Center= 4.2D-01, -2.9D-02, 3.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.626823 2 C dxx 64 -6.567946 3 C s
129 6.376321 8 H s 14 -6.177496 1 C s
6 -5.985912 1 C s 85 -5.939710 3 C dyy
43 5.866557 2 C s 10 5.767317 1 C s
82 -5.434874 3 C dxx 35 4.796242 2 C s
Vector 94 Occ=0.000000D+00 E= 2.587938D+00
MO Center= -9.4D-01, 4.4D-01, -1.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.768965 2 C s 72 -3.281353 3 C s
109 -2.931657 6 H s 99 1.987679 5 H s
13 1.419627 1 C pz 45 -1.161931 2 C py
17 -1.136774 1 C pz 108 1.084650 6 H s
39 -1.051230 2 C s 101 -0.911781 5 H s
Vector 95 Occ=0.000000D+00 E= 2.677487D+00
MO Center= -1.0D+00, -1.6D-01, -7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.661328 2 C s 89 3.613123 4 H s
68 -3.486137 3 C s 10 -3.037371 1 C s
139 -2.719040 9 H s 82 2.336890 3 C dxx
35 -2.077767 2 C s 12 2.029704 1 C py
56 -2.000106 2 C dyy 64 1.989489 3 C s
Vector 96 Occ=0.000000D+00 E= 2.746687D+00
MO Center= 6.0D-01, -6.0D-02, 6.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.970895 7 H s 129 -3.570475 8 H s
39 2.905727 2 C s 35 -2.626362 2 C s
56 -2.471690 2 C dyy 64 2.037149 3 C s
68 -1.889863 3 C s 10 -1.831015 1 C s
41 -1.827502 2 C py 6 1.521691 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761506D+00
MO Center= 3.5D-01, 6.2D-02, 5.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.625555 6 H s 38 -1.110657 2 C pz
43 -1.059517 2 C s 99 -1.034479 5 H s
67 -0.986535 3 C pz 34 0.903192 2 C pz
39 -0.835892 2 C s 63 0.789192 3 C pz
26 0.780242 1 C dxz 10 0.746757 1 C s
Vector 98 Occ=0.000000D+00 E= 2.812648D+00
MO Center= 5.5D-01, -1.9D-01, -6.0D-04, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.672442 3 C s 139 3.649986 9 H s
14 -3.249438 1 C s 43 -3.000755 2 C s
129 2.860614 8 H s 68 -2.593515 3 C s
45 2.352690 2 C py 99 -2.238728 5 H s
39 2.064011 2 C s 41 -1.970549 2 C py
Vector 99 Occ=0.000000D+00 E= 2.896326D+00
MO Center= 6.9D-01, -3.2D-01, 1.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.271470 2 C pz 67 -1.212898 3 C pz
72 -1.082960 3 C s 43 1.075485 2 C s
63 0.875124 3 C pz 34 -0.858385 2 C pz
89 -0.838586 4 H s 86 -0.745838 3 C dyz
139 -0.717867 9 H s 84 0.595911 3 C dxz
Vector 100 Occ=0.000000D+00 E= 2.946881D+00
MO Center= 5.5D-01, -3.1D-01, 6.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.773063 9 H s 69 -2.973471 3 C px
39 -2.953138 2 C s 6 -2.760955 1 C s
89 2.592517 4 H s 119 -2.228533 7 H s
35 2.184420 2 C s 53 2.138302 2 C dxx
99 2.002522 5 H s 41 1.833987 2 C py
Vector 101 Occ=0.000000D+00 E= 3.040141D+00
MO Center= -3.9D-01, 7.9D-02, -5.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.641387 1 C s 43 -4.482176 2 C s
129 4.013767 8 H s 64 -3.810047 3 C s
109 3.624232 6 H s 99 3.551825 5 H s
6 -3.514649 1 C s 89 2.942176 4 H s
85 -2.856271 3 C dyy 82 -2.672362 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.110235D+00
MO Center= -8.9D-02, 1.4D-01, 4.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.923050 6 H s 12 -1.243592 1 C py
89 -1.037845 4 H s 51 0.921136 2 C dyz
10 -0.806741 1 C s 78 0.753898 3 C dxz
13 -0.738251 1 C pz 57 -0.726640 2 C dyz
28 -0.700665 1 C dyz 54 -0.688292 2 C dxy
Vector 103 Occ=0.000000D+00 E= 3.151783D+00
MO Center= -5.0D-01, 1.2D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -2.723279 5 H s 10 2.576764 1 C s
119 -1.471608 7 H s 13 -1.300005 1 C pz
53 1.255663 2 C dxx 40 1.247608 2 C px
35 1.100980 2 C s 26 0.960932 1 C dxz
70 -0.923019 3 C py 89 0.883608 4 H s
Vector 104 Occ=0.000000D+00 E= 3.163642D+00
MO Center= 6.2D-01, -4.2D-01, 8.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.721429 1 C s 40 1.187864 2 C px
80 -1.174107 3 C dyz 119 -1.000649 7 H s
70 -0.956699 3 C py 14 -0.915805 1 C s
35 0.898829 2 C s 109 -0.844104 6 H s
86 0.830047 3 C dyz 39 -0.783284 2 C s
Vector 105 Occ=0.000000D+00 E= 3.171409D+00
MO Center= 4.5D-01, -3.1D-01, 8.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.330725 2 C s 64 2.070745 3 C s
82 1.895289 3 C dxx 139 -1.830426 9 H s
72 -1.688138 3 C s 68 -1.657278 3 C s
39 -1.384047 2 C s 54 1.309832 2 C dxy
89 -1.183955 4 H s 6 0.928041 1 C s
Vector 106 Occ=0.000000D+00 E= 3.200778D+00
MO Center= -9.3D-02, 1.3D-01, -7.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.758472 1 C s 40 2.816268 2 C px
119 -2.424142 7 H s 41 1.759561 2 C py
69 -1.565402 3 C px 109 -1.558817 6 H s
70 -1.399372 3 C py 68 1.316362 3 C s
85 -1.289205 3 C dyy 89 -1.205116 4 H s
Vector 107 Occ=0.000000D+00 E= 3.233584D+00
MO Center= -4.9D-01, 8.0D-02, 2.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.756414 3 C s 43 -1.975525 2 C s
25 -1.820237 1 C dxy 89 1.702597 4 H s
14 1.610479 1 C s 41 1.387843 2 C py
72 1.190193 3 C s 39 -1.156455 2 C s
69 -1.151783 3 C px 45 1.105112 2 C py
Vector 108 Occ=0.000000D+00 E= 3.246141D+00
MO Center= 7.1D-02, -5.0D-02, -3.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.619310 3 C s 40 1.692198 2 C px
10 1.630758 1 C s 41 1.566673 2 C py
69 -1.479353 3 C px 43 -1.383194 2 C s
83 -1.338494 3 C dxy 26 1.176289 1 C dxz
119 -1.163389 7 H s 54 -0.924822 2 C dxy
Vector 109 Occ=0.000000D+00 E= 3.386641D+00
MO Center= 4.6D-01, 1.4D-02, 3.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.450548 1 C s 40 3.979426 2 C px
72 3.153357 3 C s 39 -2.983950 2 C s
11 2.088981 1 C px 45 1.894205 2 C py
85 -1.738388 3 C dyy 120 -1.647408 7 H s
53 1.548213 2 C dxx 68 -1.550181 3 C s
Vector 110 Occ=0.000000D+00 E= 3.414102D+00
MO Center= -1.3D-01, 4.7D-02, -6.1D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.722672 1 C s 72 4.428012 3 C s
43 -3.273061 2 C s 40 2.903928 2 C px
68 -2.611969 3 C s 11 2.057948 1 C px
6 -1.592412 1 C s 27 -1.494421 1 C dyy
70 -1.326393 3 C py 45 1.303774 2 C py
Vector 111 Occ=0.000000D+00 E= 3.436827D+00
MO Center= -2.5D-02, 1.5D-01, -2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.736982 3 C s 72 -3.582846 3 C s
43 2.394567 2 C s 109 -2.323608 6 H s
44 2.296214 2 C px 41 2.183669 2 C py
39 -1.975166 2 C s 6 1.747441 1 C s
74 -1.617024 3 C py 69 -1.596586 3 C px
Vector 112 Occ=0.000000D+00 E= 3.484428D+00
MO Center= 1.6D-01, -2.6D-01, 5.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.946709 9 H s 64 -1.900168 3 C s
65 -1.881508 3 C px 145 -1.660125 9 H px
82 -1.646283 3 C dxx 25 1.315754 1 C dxy
10 -1.076922 1 C s 39 1.020801 2 C s
14 -0.934720 1 C s 41 -0.929274 2 C py
Vector 113 Occ=0.000000D+00 E= 3.527172D+00
MO Center= -3.8D-01, 2.0D-01, -2.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.050800 6 H s 89 1.858292 4 H s
13 -1.769182 1 C pz 129 -1.767575 8 H s
64 1.592430 3 C s 27 -1.542647 1 C dyy
55 -1.498291 2 C dxz 6 -1.369610 1 C s
85 1.270820 3 C dyy 139 -1.178171 9 H s
Vector 114 Occ=0.000000D+00 E= 3.542182D+00
MO Center= -3.0D-01, 8.1D-02, -8.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.768167 4 H s 129 -2.353794 8 H s
64 2.277929 3 C s 68 -1.880276 3 C s
8 1.679265 1 C py 85 1.593248 3 C dyy
12 1.566521 1 C py 139 -1.378722 9 H s
39 1.277127 2 C s 26 1.269296 1 C dxz
Vector 115 Occ=0.000000D+00 E= 3.595976D+00
MO Center= -3.9D-01, 1.0D-01, -7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.226151 5 H s 9 2.540573 1 C pz
39 2.367509 2 C s 43 -1.978159 2 C s
109 -1.983538 6 H s 129 -1.778398 8 H s
13 1.763438 1 C pz 28 1.569955 1 C dyz
66 -1.538074 3 C py 107 1.367023 5 H pz
Vector 116 Occ=0.000000D+00 E= 3.612393D+00
MO Center= -4.3D-01, 2.1D-01, -3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.056917 2 C s 109 2.673405 6 H s
8 -2.047825 1 C py 14 1.980795 1 C s
119 -1.987300 7 H s 53 1.943009 2 C dxx
89 -1.937339 4 H s 43 -1.841422 2 C s
12 -1.815803 1 C py 28 -1.822331 1 C dyz
Vector 117 Occ=0.000000D+00 E= 3.663294D+00
MO Center= -7.0D-02, -1.3D-02, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.290163 3 C s 129 4.247312 8 H s
43 -4.096583 2 C s 39 3.990994 2 C s
85 -3.487316 3 C dyy 53 3.188184 2 C dxx
139 3.018119 9 H s 82 -2.894959 3 C dxx
14 2.765221 1 C s 35 2.284062 2 C s
Vector 118 Occ=0.000000D+00 E= 3.678605D+00
MO Center= 4.4D-01, -9.7D-02, 4.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.352271 2 C s 43 -1.894707 2 C s
89 1.569562 4 H s 72 1.552182 3 C s
64 -1.519289 3 C s 57 -1.407394 2 C dyz
68 -1.294908 3 C s 41 -1.258479 2 C py
55 1.255729 2 C dxz 82 -1.251072 3 C dxx
Vector 119 Occ=0.000000D+00 E= 3.744381D+00
MO Center= -1.6D-01, 1.5D-01, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.584586 2 C dxy 83 -2.636190 3 C dxy
119 -2.206329 7 H s 37 2.154835 2 C py
25 1.843507 1 C dxy 72 -1.826112 3 C s
66 1.741989 3 C py 129 1.519665 8 H s
14 1.388378 1 C s 53 1.237211 2 C dxx
Vector 120 Occ=0.000000D+00 E= 3.784909D+00
MO Center= -2.8D-01, 3.2D-02, 6.5D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.793101 1 C s 68 2.444947 3 C s
83 -2.389823 3 C dxy 44 2.329758 2 C px
139 2.304663 9 H s 41 2.178767 2 C py
129 1.971842 8 H s 54 1.950002 2 C dxy
72 -1.812994 3 C s 40 -1.644457 2 C px
Vector 121 Occ=0.000000D+00 E= 3.818649D+00
MO Center= -3.4D-01, 7.1D-02, -9.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.946690 7 H s 56 -3.285804 2 C dyy
54 -2.379551 2 C dxy 43 -2.044200 2 C s
129 2.001957 8 H s 35 -1.922961 2 C s
39 1.705002 2 C s 37 -1.587889 2 C py
6 -1.571161 1 C s 82 1.485920 3 C dxx
Vector 122 Occ=0.000000D+00 E= 3.831445D+00
MO Center= -1.6D-01, -1.7D-01, 1.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.217130 9 H s 82 -3.619942 3 C dxx
119 -2.879170 7 H s 54 2.318754 2 C dxy
65 -2.260724 3 C px 56 2.028757 2 C dyy
64 -1.609714 3 C s 145 -1.518795 9 H px
68 1.229702 3 C s 40 -1.097804 2 C px
Vector 123 Occ=0.000000D+00 E= 3.936168D+00
MO Center= 9.8D-01, -2.0D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.061186 2 C s 72 -0.814510 3 C s
55 0.721982 2 C dxz 124 0.694505 7 H pz
144 0.649408 9 H pz 134 0.633716 8 H pz
14 -0.628699 1 C s 127 -0.586609 7 H pz
137 -0.552244 8 H pz 49 -0.515460 2 C dxz
Vector 124 Occ=0.000000D+00 E= 3.954418D+00
MO Center= -8.7D-01, 2.7D-01, -3.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.231344 3 C s 39 -0.893125 2 C s
99 -0.872419 5 H s 72 0.865144 3 C s
29 0.821633 1 C dzz 6 0.758650 1 C s
43 -0.753649 2 C s 102 -0.749110 5 H px
26 0.694989 1 C dxz 9 -0.645449 1 C pz
Vector 125 Occ=0.000000D+00 E= 3.987268D+00
MO Center= 6.7D-01, -5.3D-01, 1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.021101 2 C s 14 -1.720230 1 C s
10 -1.132115 1 C s 56 0.826421 2 C dyy
53 -0.821327 2 C dxx 143 -0.775503 9 H py
90 0.664642 4 H s 12 0.641398 1 C py
129 -0.596495 8 H s 6 0.537251 1 C s
Vector 126 Occ=0.000000D+00 E= 3.996556D+00
MO Center= 1.1D+00, -4.2D-01, 8.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.888119 3 C dxz 14 0.861261 1 C s
144 0.851875 9 H pz 78 -0.844809 3 C dxz
147 -0.776938 9 H pz 43 -0.568688 2 C s
57 -0.510233 2 C dyz 68 0.499614 3 C s
127 0.411223 7 H pz 124 -0.404631 7 H pz
Vector 127 Occ=0.000000D+00 E= 4.010006D+00
MO Center= 4.9D-02, -3.8D-03, 3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.343811 3 C s 43 -1.498442 2 C s
45 1.166193 2 C py 68 -1.142653 3 C s
40 0.963520 2 C px 10 0.953751 1 C s
39 0.893393 2 C s 54 -0.785595 2 C dxy
73 -0.696988 3 C px 11 0.663838 1 C px
Vector 128 Occ=0.000000D+00 E= 4.027161D+00
MO Center= -2.2D-01, 2.3D-01, 8.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.287173 3 C s 43 3.123508 2 C s
54 1.869103 2 C dxy 45 -1.695792 2 C py
10 -1.598839 1 C s 40 -1.338713 2 C px
82 -1.202387 3 C dxx 56 1.001246 2 C dyy
8 0.980598 1 C py 139 0.974131 9 H s
Vector 129 Occ=0.000000D+00 E= 4.050830D+00
MO Center= -5.9D-01, 2.2D-01, -5.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.464343 1 C s 72 -3.269405 3 C s
39 -3.008241 2 C s 68 1.605184 3 C s
129 -1.439112 8 H s 36 -1.339704 2 C px
119 1.319367 7 H s 7 -1.259288 1 C px
89 -1.233629 4 H s 27 1.198726 1 C dyy
Vector 130 Occ=0.000000D+00 E= 4.115348D+00
MO Center= -1.4D+00, 3.0D-01, 1.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.970366 1 C pz 94 0.748407 4 H pz
97 -0.735400 4 H pz 43 -0.664482 2 C s
72 0.626187 3 C s 20 0.596152 1 C dxz
117 -0.592875 6 H pz 26 -0.575758 1 C dxz
114 0.559492 6 H pz 9 -0.539518 1 C pz
Vector 131 Occ=0.000000D+00 E= 4.135079D+00
MO Center= -1.3D+00, 4.8D-01, -5.3D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.274814 1 C py 103 0.935767 5 H py
106 -0.930088 5 H py 43 0.898641 2 C s
72 -0.894549 3 C s 28 -0.779551 1 C dyz
41 -0.683325 2 C py 22 0.588181 1 C dyz
64 -0.560784 3 C s 85 -0.553133 3 C dyy
Vector 132 Occ=0.000000D+00 E= 4.151382D+00
MO Center= -5.4D-03, -7.5D-02, 6.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.798653 2 C s 119 3.388140 7 H s
10 -3.181849 1 C s 56 -2.904968 2 C dyy
43 -2.632035 2 C s 14 2.574465 1 C s
35 -2.399253 2 C s 54 -1.926641 2 C dxy
82 1.865342 3 C dxx 40 -1.779931 2 C px
Vector 133 Occ=0.000000D+00 E= 4.198109D+00
MO Center= 2.7D-01, -4.9D-01, 6.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.437622 3 C s 39 -3.176790 2 C s
72 -2.663672 3 C s 43 2.380527 2 C s
10 -1.723689 1 C s 70 1.727452 3 C py
64 -1.691608 3 C s 56 1.504673 2 C dyy
40 -1.432434 2 C px 35 1.411370 2 C s
Vector 134 Occ=0.000000D+00 E= 4.251922D+00
MO Center= -1.8D-01, 6.5D-01, -8.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.253413 3 C s 39 -3.606977 2 C s
41 2.260956 2 C py 72 -2.095218 3 C s
53 2.071448 2 C dxx 85 -1.834493 3 C dyy
43 1.530274 2 C s 129 1.414846 8 H s
64 -1.381400 3 C s 70 1.324066 3 C py
Vector 135 Occ=0.000000D+00 E= 4.441580D+00
MO Center= 1.3D-02, 3.5D-02, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.253246 1 C s 39 3.221897 2 C s
139 2.776145 9 H s 43 -2.424309 2 C s
68 -2.305662 3 C s 119 -2.146610 7 H s
82 -2.104713 3 C dxx 129 1.787342 8 H s
54 1.374375 2 C dxy 64 -1.296732 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642900D+00
MO Center= 7.2D-01, -3.4D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.285353 1 C s 43 -3.747866 2 C s
129 -2.435807 8 H s 53 -1.997568 2 C dxx
85 2.003939 3 C dyy 68 1.986256 3 C s
44 1.898731 2 C px 35 -1.881351 2 C s
139 -1.813482 9 H s 6 1.698166 1 C s
Vector 137 Occ=0.000000D+00 E= 4.911012D+00
MO Center= 6.1D-02, 3.5D-01, -4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.160615 1 C s 53 -2.149779 2 C dxx
10 -1.898943 1 C s 139 -1.858579 9 H s
24 1.699264 1 C dxx 7 1.664592 1 C px
36 1.510873 2 C px 82 1.390537 3 C dxx
64 1.382220 3 C s 29 1.329138 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.061211D+00
MO Center= -1.3D-01, -4.2D-01, -5.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.751310 2 C px 14 1.533473 1 C s
74 -1.040871 3 C py 73 -0.991766 3 C px
66 0.960491 3 C py 72 -0.958355 3 C s
130 -0.960047 8 H s 140 0.843950 9 H s
9 0.763773 1 C pz 131 -0.708548 8 H s
Vector 139 Occ=0.000000D+00 E= 5.065235D+00
MO Center= -9.8D-01, 3.8D-01, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.693064 2 C s 72 -1.337572 3 C s
9 1.210507 1 C pz 22 0.896030 1 C dyz
109 -0.900203 6 H s 73 0.790029 3 C px
99 0.788070 5 H s 14 -0.761277 1 C s
104 0.743754 5 H pz 45 -0.716171 2 C py
Vector 140 Occ=0.000000D+00 E= 5.178097D+00
MO Center= -1.1D-01, -1.2D-01, 6.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.213337 2 C dxy 43 3.039898 2 C s
119 2.553620 7 H s 37 -2.401850 2 C py
72 -2.338695 3 C s 66 -2.276676 3 C py
139 -1.812289 9 H s 83 1.562311 3 C dxy
39 -1.425669 2 C s 129 -1.376352 8 H s
Vector 141 Occ=0.000000D+00 E= 5.206796D+00
MO Center= 2.1D-01, -6.7D-03, 6.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.332394 2 C dyy 35 1.740196 2 C s
82 -1.634362 3 C dxx 119 -1.445571 7 H s
64 -1.404775 3 C s 65 1.340266 3 C px
83 1.215182 3 C dxy 45 1.152213 2 C py
37 -1.073203 2 C py 54 1.075658 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.653975D+00
MO Center= 7.0D-01, -2.1D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.372047 3 C s 43 5.075820 2 C s
39 -4.716573 2 C s 35 -4.444692 2 C s
68 -3.478212 3 C s 14 -2.759850 1 C s
76 2.292959 3 C dxx 79 2.264017 3 C dyy
81 2.269046 3 C dzz 47 2.222546 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811541D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.087810 1 C s 6 6.659688 1 C s
21 -3.163903 1 C dyy 23 -3.173222 1 C dzz
18 -3.130524 1 C dxx 27 -2.500117 1 C dyy
24 -2.393511 1 C dxx 29 -2.403059 1 C dzz
43 -2.208463 2 C s 2 -1.795488 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949057D+00
MO Center= 6.2D-01, -1.6D-01, 7.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.767827 2 C s 68 -5.909155 3 C s
35 4.400152 2 C s 64 -4.267679 3 C s
43 -3.661158 2 C s 72 3.673922 3 C s
50 -2.314939 2 C dyy 52 -2.304293 2 C dzz
47 -2.270546 2 C dxx 10 -2.221918 1 C s
Vector 145 Occ=0.000000D+00 E= 3.464794D+01
MO Center= 6.8D-01, -2.6D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.891730 2 C s 64 -5.069258 3 C s
39 -4.987169 2 C s 68 -4.749105 3 C s
35 -3.428104 2 C s 60 3.325843 3 C s
14 -3.294484 1 C s 31 2.826096 2 C s
53 2.007726 2 C dxx 79 2.000862 3 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531693D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.612650 1 C s 6 5.713022 1 C s
2 -4.398839 1 C s 39 -3.390993 2 C s
27 -2.773355 1 C dyy 23 -2.700359 1 C dzz
21 -2.681762 1 C dyy 18 -2.640700 1 C dxx
24 -2.620888 1 C dxx 29 -2.582735 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561395D+01
MO Center= 6.1D-01, -1.3D-01, 7.0D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.902259 2 C s 68 -6.740852 3 C s
43 -5.367102 2 C s 72 4.819870 3 C s
35 4.176192 2 C s 64 -3.681870 3 C s
31 -3.365486 2 C s 60 3.026032 3 C s
53 -2.482313 2 C dxx 58 -2.278820 2 C dzz
center of mass
--------------
x = 0.05157512 y = -0.00214421 z = 0.00573034
moments of inertia (a.u.)
------------------
69.457070798765 59.506273879952 -19.454385943138
59.506273879952 165.215862798376 9.797307786996
-19.454385943138 9.797307786996 218.209520032720
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.136614 -0.068307 -0.068307 0.000000
1 0 1 0 0.085611 0.042806 0.042806 -0.000000
1 0 0 1 -0.026166 -0.013083 -0.013083 0.000000
2 2 0 0 -14.586624 -58.005537 -58.005537 101.424451
2 1 1 0 0.034592 17.745669 17.745669 -35.456746
2 1 0 1 0.201919 -6.017310 -6.017310 12.236540
2 0 2 0 -14.260156 -28.819497 -28.819497 43.378839
2 0 1 1 -0.108213 3.015377 3.015377 -6.138966
2 0 0 2 -16.365442 -11.788528 -11.788528 7.211615
Task times cpu: 17.5s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17397042 0.38258538 -0.14280292
2 C 6.0000 0.31643458 0.35262438 0.00639908
3 C 6.0000 1.05028058 -0.74351863 0.15800008
4 H 1.0000 -1.60924342 -0.60329463 0.03566208
5 H 1.0000 -1.45689542 0.67002038 -1.15876792
6 H 1.0000 -1.63120142 1.08941638 0.54916208
7 H 1.0000 0.81591158 1.31680238 -0.00441792
8 H 1.0000 0.60049758 -1.72890263 0.17730108
9 H 1.0000 2.12446258 -0.69418863 0.27148308
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8695879951
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62062
18 Bend 4 1 6 108.32889
19 Bend 5 1 6 108.12106
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 8.41778
24 Torsion 3 2 1 5 -110.00215
25 Torsion 3 2 1 6 129.48325
26 Torsion 4 1 2 7 -171.02419
27 Torsion 5 1 2 7 70.55588
28 Torsion 6 1 2 7 -49.95872
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17397042 0.38258538 -0.14280292
C 0.31643458 0.35262438 0.00639908
C 1.05028058 -0.74351863 0.15800008
H -1.60924342 -0.60329463 0.03566208
H -1.45689542 0.67002038 -1.15876792
H -1.63120142 1.08941638 0.54916208
H 0.81591158 1.31680238 -0.00441792
H 0.60049758 -1.72890263 0.17730108
H 2.12446258 -0.69418863 0.27148308
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 816.5
Time prior to 1st pass: 816.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9512691454 -1.89D+02 4.01D-04 8.13D-03 820.8
d= 0,ls=0.0,diis 2 -117.9527714475 -1.50D-03 5.40D-05 5.35D-05 825.0
d= 0,ls=0.0,diis 3 -117.9527868094 -1.54D-05 1.12D-05 1.42D-06 829.2
d= 0,ls=0.0,diis 4 -117.9527866300 1.79D-07 5.70D-06 3.05D-06 833.3
Total DFT energy = -117.952786630022
One electron energy = -297.153824247496
Coulomb energy = 126.840114369907
Exchange-Corr. energy = -18.508664747550
Nuclear repulsion energy = 70.869587995118
Numeric. integr. density = 24.000001772203
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017920D+01
MO Center= 3.2D-01, 3.5D-01, 6.5D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564832 2 C s 31 0.452873 2 C s
39 0.068639 2 C s 43 -0.056998 2 C s
72 0.034889 3 C s 35 0.029914 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016956D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452965 1 C s
10 0.058939 1 C s 6 0.035760 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016318D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564848 3 C s 60 0.452960 3 C s
68 0.057827 3 C s 64 0.036800 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911193D-01
MO Center= 8.1D-02, 6.1D-02, 3.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343757 2 C s 64 0.256548 3 C s
6 0.252644 1 C s 39 0.139770 2 C s
31 -0.128648 2 C s 68 0.098125 3 C s
60 -0.096729 3 C s 2 -0.093420 1 C s
30 -0.086637 2 C s 10 0.079704 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897625D-01
MO Center= -2.6D-01, 1.0D-02, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342294 1 C s 64 -0.306891 3 C s
10 0.148784 1 C s 2 -0.126207 1 C s
68 -0.118471 3 C s 36 -0.111956 2 C px
60 0.110429 3 C s 1 -0.084203 1 C s
109 0.084006 6 H s 99 0.081717 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579889D-01
MO Center= 3.8D-01, -7.9D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300981 2 C s 64 -0.232652 3 C s
119 0.140384 7 H s 39 0.132937 2 C s
6 -0.129082 1 C s 129 -0.116634 8 H s
66 0.114916 3 C py 118 0.114512 7 H s
68 -0.110485 3 C s 31 -0.101734 2 C s
Vector 7 Occ=2.000000D+00 E=-4.712349D-01
MO Center= 4.7D-01, -6.5D-02, 7.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205587 3 C px 139 0.172771 9 H s
37 0.159410 2 C py 61 0.151888 3 C px
138 0.125786 9 H s 8 0.123815 1 C py
119 0.122277 7 H s 33 0.117864 2 C py
69 0.098357 3 C px 7 -0.092817 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268082D-01
MO Center= 1.1D-02, -3.6D-01, 3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224282 3 C py 129 -0.180664 8 H s
36 0.175235 2 C px 62 0.164943 3 C py
7 -0.154932 1 C px 89 0.124346 4 H s
128 -0.124326 8 H s 32 0.122872 2 C px
37 -0.122980 2 C py 70 0.116384 3 C py
Vector 9 Occ=2.000000D+00 E=-4.188201D-01
MO Center= -1.1D+00, 5.2D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.271955 1 C pz 99 -0.205191 5 H s
5 0.194106 1 C pz 109 0.176691 6 H s
13 0.163177 1 C pz 98 -0.144358 5 H s
108 0.124625 6 H s 38 0.108969 2 C pz
100 -0.090636 5 H s 110 0.081275 6 H s
Vector 10 Occ=2.000000D+00 E=-3.755139D-01
MO Center= -5.8D-01, 1.2D-01, -6.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.227218 1 C py 89 -0.181391 4 H s
4 0.163636 1 C py 65 -0.152260 3 C px
12 0.150809 1 C py 109 0.144216 6 H s
37 -0.128127 2 C py 88 -0.124126 4 H s
139 -0.118038 9 H s 61 -0.110940 3 C px
Vector 11 Occ=2.000000D+00 E=-3.499615D-01
MO Center= 3.4D-01, -5.0D-02, 4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.176867 1 C px 119 -0.177249 7 H s
36 -0.170319 2 C px 129 -0.145297 8 H s
139 0.136663 9 H s 118 -0.131154 7 H s
37 -0.128492 2 C py 3 0.122312 1 C px
65 0.120991 3 C px 32 -0.116916 2 C px
Vector 12 Occ=2.000000D+00 E=-2.632532D-01
MO Center= 5.3D-01, -1.7D-01, 4.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274097 3 C pz 38 0.253259 2 C pz
71 0.235252 3 C pz 42 0.210628 2 C pz
63 0.183031 3 C pz 34 0.167766 2 C pz
99 0.102368 5 H s 100 0.088057 5 H s
109 -0.081933 6 H s 9 -0.078383 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.607598D-03
MO Center= -6.1D-01, 4.9D-01, -1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.112613 1 C s 43 -3.709377 2 C s
72 2.485862 3 C s 44 1.820103 2 C px
121 -1.635914 7 H s 45 1.283756 2 C py
131 -1.041896 8 H s 101 -1.032508 5 H s
111 -1.009318 6 H s 91 -0.993297 4 H s
Vector 14 Occ=0.000000D+00 E= 1.551940D-04
MO Center= 5.6D-01, -3.3D-01, 4.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.814054 3 C pz 46 0.809041 2 C pz
72 0.659216 3 C s 101 0.598946 5 H s
43 -0.524128 2 C s 42 0.423411 2 C pz
71 -0.355365 3 C pz 45 0.350992 2 C py
91 -0.327334 4 H s 111 -0.310079 6 H s
Vector 15 Occ=0.000000D+00 E= 1.548233D-02
MO Center= 4.9D-01, 3.3D-01, 5.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.040867 1 C s 121 2.268540 7 H s
141 1.784771 9 H s 43 -1.774623 2 C s
72 -1.700961 3 C s 91 -1.613363 4 H s
45 -0.897859 2 C py 101 -0.706707 5 H s
73 -0.617732 3 C px 131 -0.585431 8 H s
Vector 16 Occ=0.000000D+00 E= 1.747518D-02
MO Center= 4.9D-01, -1.0D+00, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.782222 3 C s 43 -4.102111 2 C s
131 -2.531578 8 H s 111 1.205927 6 H s
141 -1.191162 9 H s 121 1.031186 7 H s
101 0.787141 5 H s 15 0.487095 1 C px
73 -0.468679 3 C px 45 0.401759 2 C py
Vector 17 Occ=0.000000D+00 E= 3.495286D-02
MO Center= -1.3D+00, 1.3D+00, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.741265 5 H s 111 -3.193655 6 H s
43 -2.880358 2 C s 72 2.718648 3 C s
17 1.665021 1 C pz 45 0.911755 2 C py
73 -0.743550 3 C px 91 -0.687878 4 H s
46 -0.601461 2 C pz 14 0.527448 1 C s
Vector 18 Occ=0.000000D+00 E= 4.496349D-02
MO Center= 7.4D-01, -9.6D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.732674 9 H s 121 5.289319 7 H s
131 4.430585 8 H s 73 3.804480 3 C px
45 -2.973503 2 C py 44 -2.941250 2 C px
43 -2.457414 2 C s 74 2.348445 3 C py
111 -1.608725 6 H s 101 -1.278841 5 H s
Vector 19 Occ=0.000000D+00 E= 5.592941D-02
MO Center= -9.7D-01, -1.0D+00, 2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.493549 4 H s 131 -4.009206 8 H s
72 -3.320299 3 C s 43 2.821594 2 C s
111 -2.539232 6 H s 141 2.120550 9 H s
16 1.997380 1 C py 74 -1.686568 3 C py
101 -1.631030 5 H s 44 1.607552 2 C px
Vector 20 Occ=0.000000D+00 E= 7.840782D-02
MO Center= -5.1D-01, 1.8D-01, 2.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.031362 2 C s 72 -10.177061 3 C s
14 -7.545004 1 C s 45 -4.470946 2 C py
121 4.257486 7 H s 15 -3.216382 1 C px
16 2.705884 1 C py 44 -2.611065 2 C px
73 2.513333 3 C px 101 -2.221760 5 H s
Vector 21 Occ=0.000000D+00 E= 8.778539D-02
MO Center= 6.1D-01, -4.1D-01, 5.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.853858 2 C s 72 -4.877448 3 C s
14 -3.418267 1 C s 45 -2.237074 2 C py
111 -1.886121 6 H s 121 1.711111 7 H s
73 1.383482 3 C px 75 1.260996 3 C pz
101 1.256222 5 H s 15 -1.075738 1 C px
Vector 22 Occ=0.000000D+00 E= 9.251109D-02
MO Center= -6.3D-01, -2.3D-01, -1.9D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.115095 2 C s 72 -8.049145 3 C s
14 -4.671388 1 C s 45 -3.983673 2 C py
17 3.315052 1 C pz 111 -2.621509 6 H s
46 -2.127855 2 C pz 73 2.128627 3 C px
121 2.137612 7 H s 16 2.042199 1 C py
Vector 23 Occ=0.000000D+00 E= 9.904985D-02
MO Center= -4.0D-01, 1.1D+00, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.937301 2 C s 14 -16.785062 1 C s
72 -10.528932 3 C s 73 5.483619 3 C px
44 -5.380829 2 C px 45 -5.255678 2 C py
15 -5.051100 1 C px 121 4.910907 7 H s
141 -4.570633 9 H s 131 3.776808 8 H s
Vector 24 Occ=0.000000D+00 E= 1.122620D-01
MO Center= 5.5D-01, -1.0D-01, 3.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.050589 2 C s 14 -11.530121 1 C s
44 -5.963069 2 C px 73 4.435515 3 C px
72 -3.526172 3 C s 74 -2.329061 3 C py
121 2.148932 7 H s 141 -2.055413 9 H s
15 -1.923843 1 C px 91 1.845605 4 H s
Vector 25 Occ=0.000000D+00 E= 1.220341D-01
MO Center= -8.7D-01, 5.0D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.425716 1 C s 72 4.371226 3 C s
43 -3.907882 2 C s 91 -3.583064 4 H s
44 3.527720 2 C px 111 -2.694607 6 H s
45 2.608489 2 C py 101 -2.436257 5 H s
141 -2.256063 9 H s 121 -2.124378 7 H s
Vector 26 Occ=0.000000D+00 E= 1.376645D-01
MO Center= 2.9D-01, 8.5D-02, -1.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.502564 1 C s 72 -14.673020 3 C s
44 11.930100 2 C px 15 6.718116 1 C px
74 -5.988337 3 C py 121 -5.102618 7 H s
101 2.669786 5 H s 16 -2.462194 1 C py
111 2.421583 6 H s 131 -2.183681 8 H s
Vector 27 Occ=0.000000D+00 E= 1.381691D-01
MO Center= 2.4D-01, -1.4D-01, 9.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.388995 1 C s 72 -7.132900 3 C s
43 -6.631045 2 C s 44 5.915655 2 C px
74 -4.732871 3 C py 131 -4.511778 8 H s
91 -3.597541 4 H s 121 3.426668 7 H s
15 2.696049 1 C px 141 2.278615 9 H s
Vector 28 Occ=0.000000D+00 E= 1.445805D-01
MO Center= 2.3D-01, -4.6D-01, 5.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.485774 3 C s 111 4.110413 6 H s
131 -3.629534 8 H s 101 -3.093380 5 H s
14 -2.658699 1 C s 91 2.578384 4 H s
141 -2.578727 9 H s 17 -2.432319 1 C pz
43 -2.224835 2 C s 68 -2.099666 3 C s
Vector 29 Occ=0.000000D+00 E= 1.463983D-01
MO Center= 4.5D-01, -1.1D+00, -4.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.210918 2 C s 131 6.204568 8 H s
72 -5.691335 3 C s 44 -4.759981 2 C px
14 -4.507841 1 C s 74 3.439715 3 C py
91 -3.430497 4 H s 101 -3.311453 5 H s
111 2.503078 6 H s 15 -2.477618 1 C px
Vector 30 Occ=0.000000D+00 E= 1.597807D-01
MO Center= 7.5D-01, 2.8D-01, 3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.554813 3 C s 45 11.038665 2 C py
73 -9.911707 3 C px 14 -9.541633 1 C s
121 -9.518287 7 H s 141 9.124796 9 H s
131 -6.003270 8 H s 43 3.883612 2 C s
15 -3.486041 1 C px 16 -2.917216 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668252D-01
MO Center= -3.8D-01, 4.6D-02, -1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.053848 3 C s 43 -39.073273 2 C s
45 16.612600 2 C py 44 -15.908807 2 C px
74 14.345034 3 C py 14 -12.068280 1 C s
91 -10.313786 4 H s 16 -7.557861 1 C py
131 7.131792 8 H s 15 -4.764297 1 C px
Vector 32 Occ=0.000000D+00 E= 1.865726D-01
MO Center= -1.0D+00, 6.6D-01, 2.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.620632 3 C s 43 -4.089714 2 C s
111 -3.186007 6 H s 131 -2.739664 8 H s
14 -2.602226 1 C s 110 2.594388 6 H s
73 -2.507308 3 C px 91 1.972599 4 H s
141 1.974121 9 H s 121 1.811986 7 H s
Vector 33 Occ=0.000000D+00 E= 1.991798D-01
MO Center= -8.4D-02, 7.8D-02, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.383974 3 C s 43 -16.879770 2 C s
14 -7.972782 1 C s 73 -6.388204 3 C px
44 -6.321364 2 C px 45 5.597758 2 C py
141 3.855231 9 H s 74 3.548253 3 C py
15 -2.678972 1 C px 131 -2.194269 8 H s
Vector 34 Occ=0.000000D+00 E= 2.084282D-01
MO Center= 1.5D-01, -2.6D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.257533 1 C s 43 -25.053339 2 C s
44 16.256576 2 C px 15 9.889176 1 C px
74 -5.592507 3 C py 72 -4.569168 3 C s
131 -4.115580 8 H s 68 3.807388 3 C s
130 -3.599317 8 H s 45 -2.359790 2 C py
Vector 35 Occ=0.000000D+00 E= 2.231732D-01
MO Center= 3.7D-01, -5.9D-04, 1.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.363282 2 C s 72 -56.884839 3 C s
14 -20.885656 1 C s 45 -20.097480 2 C py
74 -10.420889 3 C py 73 6.570781 3 C px
121 6.526418 7 H s 16 5.525698 1 C py
15 -4.642677 1 C px 39 -4.426722 2 C s
Vector 36 Occ=0.000000D+00 E= 2.609832D-01
MO Center= -6.8D-02, 2.6D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.556173 1 C s 44 15.345111 2 C px
72 -11.413008 3 C s 74 -6.921130 3 C py
121 -6.697751 7 H s 15 6.570897 1 C px
73 -6.169322 3 C px 131 -5.714778 8 H s
141 5.696958 9 H s 43 -5.481063 2 C s
Vector 37 Occ=0.000000D+00 E= 2.896000D-01
MO Center= -1.2D+00, 2.4D-01, -1.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.377495 1 C s 72 -20.164372 3 C s
45 -8.227331 2 C py 10 7.897134 1 C s
73 7.074467 3 C px 100 -5.462127 5 H s
39 -5.289015 2 C s 110 -4.928321 6 H s
90 -4.617981 4 H s 121 3.750915 7 H s
Vector 38 Occ=0.000000D+00 E= 3.495317D-01
MO Center= 3.3D-01, -1.7D-01, 4.5D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.026565 2 C s 14 19.331590 1 C s
72 14.973478 3 C s 73 -13.105854 3 C px
45 12.989765 2 C py 44 12.539957 2 C px
121 -8.636123 7 H s 141 7.236752 9 H s
131 -7.042026 8 H s 10 5.653905 1 C s
Vector 39 Occ=0.000000D+00 E= 3.753007D-01
MO Center= 2.7D-01, -2.9D-01, 8.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.274256 3 C s 68 8.716501 3 C s
39 -7.518634 2 C s 14 6.122515 1 C s
44 5.428971 2 C px 74 -4.516104 3 C py
43 4.465538 2 C s 41 3.941684 2 C py
70 3.878058 3 C py 45 -2.971068 2 C py
Vector 40 Occ=0.000000D+00 E= 4.058577D-01
MO Center= 2.6D-01, -1.4D-01, 1.6D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.306515 2 C s 68 -6.509337 3 C s
14 -6.196635 1 C s 72 -5.354150 3 C s
45 -4.030691 2 C py 44 -2.778363 2 C px
15 -2.473280 1 C px 121 2.289777 7 H s
64 2.200710 3 C s 10 1.887218 1 C s
Vector 41 Occ=0.000000D+00 E= 4.333213D-01
MO Center= -6.6D-01, 2.1D-01, 1.0D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.833924 2 C s 14 -7.685498 1 C s
39 -4.665476 2 C s 10 -3.438121 1 C s
73 -3.133666 3 C px 141 2.933424 9 H s
100 2.610257 5 H s 74 -2.213252 3 C py
130 -2.217933 8 H s 131 -2.211923 8 H s
Vector 42 Occ=0.000000D+00 E= 4.419277D-01
MO Center= -4.8D-01, 1.1D-01, -1.7D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.642965 2 C s 14 -10.904504 1 C s
72 -10.640928 3 C s 10 -5.310597 1 C s
74 -3.686340 3 C py 45 -3.517768 2 C py
110 3.193928 6 H s 131 -2.588019 8 H s
141 2.476188 9 H s 17 -2.034611 1 C pz
Vector 43 Occ=0.000000D+00 E= 4.607280D-01
MO Center= 6.3D-01, 1.4D-01, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -6.679386 2 C s 39 6.563707 2 C s
14 -4.813221 1 C s 44 -3.014310 2 C px
120 2.980503 7 H s 121 2.919403 7 H s
35 -1.946405 2 C s 10 -1.809870 1 C s
74 1.801863 3 C py 140 1.807882 9 H s
Vector 44 Occ=0.000000D+00 E= 4.730521D-01
MO Center= -9.6D-01, 3.4D-01, -1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.314896 3 C s 43 -10.105416 2 C s
45 7.122846 2 C py 16 -5.120587 1 C py
91 -4.691852 4 H s 68 4.505142 3 C s
74 4.237391 3 C py 44 -4.008440 2 C px
10 3.757822 1 C s 131 3.590314 8 H s
Vector 45 Occ=0.000000D+00 E= 5.069577D-01
MO Center= -3.8D-01, 2.0D-01, 1.8D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.869899 3 C s 43 10.728882 2 C s
10 -5.274778 1 C s 45 -3.075795 2 C py
14 -2.546858 1 C s 39 1.940061 2 C s
73 1.719645 3 C px 6 1.699505 1 C s
13 -1.620452 1 C pz 110 1.570742 6 H s
Vector 46 Occ=0.000000D+00 E= 5.108625D-01
MO Center= 1.1D-01, -9.6D-02, -2.2D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.632603 1 C s 43 -10.417833 2 C s
72 7.703398 3 C s 39 -5.061444 2 C s
14 4.898828 1 C s 6 -3.937530 1 C s
130 -2.558802 8 H s 27 -2.227153 1 C dyy
120 2.217160 7 H s 100 -2.133963 5 H s
Vector 47 Occ=0.000000D+00 E= 5.277793D-01
MO Center= 5.4D-01, -1.1D-01, 1.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.044892 3 C s 43 -2.403305 2 C s
45 2.078572 2 C py 68 1.122428 3 C s
121 -1.101600 7 H s 13 -0.989197 1 C pz
101 0.851617 5 H s 17 0.819505 1 C pz
46 -0.785947 2 C pz 120 -0.780924 7 H s
Vector 48 Occ=0.000000D+00 E= 5.390525D-01
MO Center= 3.0D-01, -6.0D-01, 4.4D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.320446 3 C s 68 -11.313112 3 C s
39 8.965850 2 C s 43 -8.237149 2 C s
10 -4.952323 1 C s 64 3.603804 3 C s
44 -3.499185 2 C px 14 -3.274095 1 C s
35 -3.031695 2 C s 121 2.601915 7 H s
Vector 49 Occ=0.000000D+00 E= 5.523273D-01
MO Center= 4.3D-01, 4.8D-02, -9.7D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.157499 2 C s 72 -12.637355 3 C s
10 7.619620 1 C s 68 -5.911954 3 C s
140 3.610883 9 H s 45 -3.397524 2 C py
39 -3.370866 2 C s 14 -3.302358 1 C s
74 -2.799885 3 C py 6 -2.534359 1 C s
Vector 50 Occ=0.000000D+00 E= 5.604153D-01
MO Center= -1.5D-01, 9.7D-02, -4.7D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.121498 1 C s 43 -5.044063 2 C s
39 4.290901 2 C s 10 3.233687 1 C s
44 3.151480 2 C px 100 -2.740694 5 H s
101 2.532353 5 H s 13 -2.299374 1 C pz
120 -1.789199 7 H s 15 1.753432 1 C px
Vector 51 Occ=0.000000D+00 E= 5.630487D-01
MO Center= -4.3D-01, 3.9D-01, 4.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.996450 1 C s 72 -7.202439 3 C s
44 7.026437 2 C px 68 4.849626 3 C s
10 4.157960 1 C s 15 3.493241 1 C px
110 -3.112468 6 H s 43 -3.092646 2 C s
74 -2.955072 3 C py 39 2.652514 2 C s
Vector 52 Occ=0.000000D+00 E= 5.849004D-01
MO Center= -6.1D-01, -5.5D-01, 7.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.015357 2 C s 72 -14.646833 3 C s
10 -10.097764 1 C s 45 -5.227027 2 C py
68 4.934594 3 C s 14 -4.848753 1 C s
90 4.424723 4 H s 39 -3.504084 2 C s
6 2.771209 1 C s 131 2.553041 8 H s
Vector 53 Occ=0.000000D+00 E= 5.993862D-01
MO Center= -1.3D-02, 1.4D-01, -2.3D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.149014 2 C s 72 -4.339540 3 C s
39 -4.212094 2 C s 14 -2.927272 1 C s
101 -2.188947 5 H s 10 1.996719 1 C s
13 1.995982 1 C pz 111 1.941390 6 H s
42 1.378223 2 C pz 71 -1.376393 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.059828D-01
MO Center= -2.0D-01, 1.7D-01, 1.7D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.540643 2 C s 72 -18.102556 3 C s
39 -14.948365 2 C s 10 9.915529 1 C s
45 -5.823615 2 C py 14 -4.243984 1 C s
68 3.782598 3 C s 35 3.686140 2 C s
15 -3.420762 1 C px 11 3.390278 1 C px
Vector 55 Occ=0.000000D+00 E= 6.418698D-01
MO Center= 4.8D-01, 1.4D-02, -1.8D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.212900 1 C s 43 2.759804 2 C s
72 -2.386106 3 C s 39 -2.363502 2 C s
100 -1.897102 5 H s 13 -1.849667 1 C pz
42 1.152610 2 C pz 6 -0.926098 1 C s
35 0.711196 2 C s 73 0.635399 3 C px
Vector 56 Occ=0.000000D+00 E= 6.750433D-01
MO Center= 4.9D-01, -9.4D-02, 6.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.840426 1 C s 43 -3.754498 2 C s
44 2.270284 2 C px 39 2.127437 2 C s
73 -1.674311 3 C px 10 -1.617277 1 C s
72 1.484614 3 C s 130 -1.273863 8 H s
45 1.218658 2 C py 42 1.175301 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.885061D-01
MO Center= 8.4D-01, -2.4D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.818758 1 C s 43 -15.200201 2 C s
44 10.773043 2 C px 73 -9.116126 3 C px
45 8.754672 2 C py 72 8.261419 3 C s
120 -6.368209 7 H s 121 -5.894635 7 H s
130 -5.745965 8 H s 140 4.558539 9 H s
Vector 58 Occ=0.000000D+00 E= 7.047159D-01
MO Center= -8.9D-01, 2.2D-01, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.874334 1 C s 10 -9.733271 1 C s
43 -9.525282 2 C s 72 -7.106849 3 C s
44 5.385656 2 C px 15 4.693103 1 C px
40 -4.328553 2 C px 39 4.251322 2 C s
11 -3.964774 1 C px 73 3.166010 3 C px
Vector 59 Occ=0.000000D+00 E= 7.244688D-01
MO Center= 7.3D-01, -2.0D-01, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.600939 3 C s 43 -22.228398 2 C s
39 15.630986 2 C s 68 -15.620229 3 C s
45 7.435715 2 C py 74 6.848787 3 C py
41 -6.752111 2 C py 70 -6.606674 3 C py
44 -5.958026 2 C px 40 5.293309 2 C px
Vector 60 Occ=0.000000D+00 E= 7.838192D-01
MO Center= -1.7D-01, 3.9D-01, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.235794 1 C s 72 -4.391391 3 C s
41 4.122276 2 C py 43 -3.433607 2 C s
68 3.332094 3 C s 45 -2.994680 2 C py
119 -2.423878 7 H s 12 -2.021767 1 C py
121 1.992423 7 H s 15 1.633065 1 C px
Vector 61 Occ=0.000000D+00 E= 7.972015D-01
MO Center= 1.7D-01, -2.2D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.404807 2 C s 10 -4.674075 1 C s
69 4.028413 3 C px 43 -3.797707 2 C s
40 -3.714150 2 C px 68 -3.228533 3 C s
72 3.182475 3 C s 41 -2.950422 2 C py
73 -2.762765 3 C px 131 -2.165124 8 H s
Vector 62 Occ=0.000000D+00 E= 8.619611D-01
MO Center= -1.3D+00, 3.0D-01, -1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.395674 3 C px 40 1.323840 2 C px
41 1.052429 2 C py 72 -0.928973 3 C s
10 0.891974 1 C s 14 0.853703 1 C s
68 0.709779 3 C s 106 -0.695334 5 H py
97 0.676945 4 H pz 120 -0.609210 7 H s
Vector 63 Occ=0.000000D+00 E= 9.149714D-01
MO Center= 1.0D+00, -9.6D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.779590 1 C s 69 3.648126 3 C px
40 -3.399160 2 C px 43 -3.269577 2 C s
44 2.805211 2 C px 70 2.199316 3 C py
39 2.000176 2 C s 72 -1.759879 3 C s
139 -1.763626 9 H s 11 -1.450425 1 C px
Vector 64 Occ=0.000000D+00 E= 9.351026D-01
MO Center= 1.6D-01, 5.9D-02, -9.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.113880 1 C s 39 -3.083076 2 C s
72 2.179184 3 C s 43 -1.487009 2 C s
41 1.288052 2 C py 40 1.261420 2 C px
68 1.244387 3 C s 42 1.220469 2 C pz
71 -1.205825 3 C pz 45 1.177836 2 C py
Vector 65 Occ=0.000000D+00 E= 9.421677D-01
MO Center= 2.1D-01, -9.1D-03, 1.6D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.210554 1 C s 72 5.810470 3 C s
40 5.628621 2 C px 39 -5.139765 2 C s
11 3.085577 1 C px 45 2.822833 2 C py
14 -2.645770 1 C s 120 -1.644818 7 H s
68 -1.473583 3 C s 69 -1.479082 3 C px
Vector 66 Occ=0.000000D+00 E= 1.001970D+00
MO Center= 5.2D-02, 1.8D-01, -5.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.564364 1 C s 39 -1.356467 2 C s
28 -1.314258 1 C dyz 109 1.193349 6 H s
10 1.124997 1 C s 26 0.861939 1 C dxz
27 -0.762051 1 C dyy 127 0.741835 7 H pz
99 -0.707804 5 H s 57 -0.703862 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.012050D+00
MO Center= 6.9D-01, -3.9D-01, 1.0D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.753654 1 C s 39 -1.597926 2 C s
42 -1.538265 2 C pz 71 1.408758 3 C pz
137 -1.122449 8 H pz 13 1.009410 1 C pz
127 0.974702 7 H pz 40 0.767285 2 C px
72 0.751305 3 C s 55 -0.524039 2 C dxz
Vector 68 Occ=0.000000D+00 E= 1.056027D+00
MO Center= -4.4D-02, -4.2D-03, 4.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.666676 2 C s 10 -7.307753 1 C s
41 -4.568117 2 C py 35 -3.569635 2 C s
43 -3.283568 2 C s 68 -2.703664 3 C s
72 2.594759 3 C s 6 2.384361 1 C s
58 -2.274699 2 C dzz 27 2.004772 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096302D+00
MO Center= -7.9D-01, 4.3D-02, -4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.842493 2 C s 72 -6.236732 3 C s
14 -4.299644 1 C s 45 -3.663107 2 C py
12 -3.297560 1 C py 39 -2.805890 2 C s
68 -2.417842 3 C s 16 2.294059 1 C py
91 1.917160 4 H s 89 -1.866447 4 H s
Vector 70 Occ=0.000000D+00 E= 1.104529D+00
MO Center= -2.1D-01, -1.4D-01, 1.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.403404 2 C s 39 -2.585427 2 C s
13 2.302857 1 C pz 72 -2.290601 3 C s
68 -2.212867 3 C s 10 1.679655 1 C s
35 1.657391 2 C s 99 1.598722 5 H s
109 -1.555234 6 H s 14 -1.520280 1 C s
Vector 71 Occ=0.000000D+00 E= 1.136980D+00
MO Center= 4.5D-02, -2.5D-01, 2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.065081 1 C s 43 -4.992821 2 C s
68 3.867105 3 C s 70 3.566792 3 C py
40 -3.485104 2 C px 41 2.941218 2 C py
44 2.728445 2 C px 12 -2.222632 1 C py
35 -2.185645 2 C s 15 1.801588 1 C px
Vector 72 Occ=0.000000D+00 E= 1.160947D+00
MO Center= -5.3D-01, 4.4D-02, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.173195 2 C s 13 3.127485 1 C pz
14 2.236394 1 C s 72 2.132428 3 C s
68 1.676406 3 C s 12 -1.427683 1 C py
41 1.269499 2 C py 84 1.271437 3 C dxz
99 1.263209 5 H s 42 -1.125817 2 C pz
Vector 73 Occ=0.000000D+00 E= 1.179321D+00
MO Center= -7.8D-01, 2.2D-01, -1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.249507 2 C s 10 -4.770567 1 C s
72 -4.750936 3 C s 11 -3.903797 1 C px
35 2.807121 2 C s 64 -2.609351 3 C s
56 2.419181 2 C dyy 82 -1.803535 3 C dxx
85 -1.777428 3 C dyy 53 1.734046 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.199133D+00
MO Center= -2.6D-01, 1.0D-01, -1.6D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.022439 1 C s 68 3.595866 3 C s
39 -3.296414 2 C s 12 -2.617769 1 C py
45 1.952675 2 C py 64 -1.929175 3 C s
72 1.888061 3 C s 6 -1.767750 1 C s
120 -1.759281 7 H s 40 1.710051 2 C px
Vector 75 Occ=0.000000D+00 E= 1.229489D+00
MO Center= -2.5D-02, 8.2D-02, -6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.768532 3 C s 39 -3.752879 2 C s
64 -2.972870 3 C s 69 -2.447167 3 C px
87 -2.018289 3 C dzz 85 -1.908365 3 C dyy
41 1.866407 2 C py 82 -1.757832 3 C dxx
99 -1.538494 5 H s 86 1.389223 3 C dyz
Vector 76 Occ=0.000000D+00 E= 1.262431D+00
MO Center= 9.8D-02, 6.2D-02, 3.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.220575 3 C s 64 -2.915603 3 C s
10 -2.663122 1 C s 85 -2.137299 3 C dyy
72 -2.112702 3 C s 69 -2.083925 3 C px
82 -1.973801 3 C dxx 39 -1.829618 2 C s
87 -1.786202 3 C dzz 41 1.760335 2 C py
Vector 77 Occ=0.000000D+00 E= 1.298061D+00
MO Center= 3.3D-01, -8.6D-02, 3.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.027274 3 C s 72 -6.318666 3 C s
10 -5.135436 1 C s 43 4.994272 2 C s
39 -4.899837 2 C s 11 -3.152967 1 C px
70 2.827890 3 C py 40 -2.616232 2 C px
41 2.165272 2 C py 35 2.126441 2 C s
Vector 78 Occ=0.000000D+00 E= 1.303780D+00
MO Center= -4.3D-01, 6.9D-01, -7.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.179640 1 C s 68 -8.035535 3 C s
72 7.750168 3 C s 40 7.449629 2 C px
43 -5.754028 2 C s 70 -2.784236 3 C py
41 -2.704040 2 C py 11 2.331123 1 C px
44 -2.057495 2 C px 45 2.032029 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386107D+00
MO Center= -4.7D-02, 1.8D-02, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.894920 2 C s 43 -17.048576 2 C s
72 12.914256 3 C s 68 -7.949336 3 C s
41 -4.335949 2 C py 35 -4.004197 2 C s
58 -3.585622 2 C dzz 45 3.075754 2 C py
56 -2.932824 2 C dyy 69 2.895521 3 C px
Vector 80 Occ=0.000000D+00 E= 1.391275D+00
MO Center= -5.1D-01, 4.9D-01, -6.6D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.664255 2 C s 43 -3.194934 2 C s
72 2.485560 3 C s 68 -2.434335 3 C s
13 2.156639 1 C pz 57 1.931683 2 C dyz
110 -1.692327 6 H s 100 1.650296 5 H s
84 -1.542156 3 C dxz 99 1.392934 5 H s
Vector 81 Occ=0.000000D+00 E= 1.411844D+00
MO Center= -4.5D-01, 1.3D-01, -1.9D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.366450 3 C s 43 -5.480193 2 C s
89 -2.852306 4 H s 44 -2.734239 2 C px
10 -2.711991 1 C s 27 2.630813 1 C dyy
74 2.442639 3 C py 6 2.246173 1 C s
45 2.142816 2 C py 12 -2.017012 1 C py
Vector 82 Occ=0.000000D+00 E= 1.422829D+00
MO Center= 4.0D-01, 1.0D-01, -4.2D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.482605 3 C s 72 -4.011902 3 C s
70 3.638023 3 C py 10 -3.445351 1 C s
43 3.361353 2 C s 41 3.343818 2 C py
83 -2.268990 3 C dxy 129 2.168889 8 H s
39 -1.819395 2 C s 40 -1.674409 2 C px
Vector 83 Occ=0.000000D+00 E= 1.443633D+00
MO Center= -7.7D-01, 1.6D-01, 1.4D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.892578 1 C dyz 10 2.820241 1 C s
99 2.495444 5 H s 109 -2.252412 6 H s
57 -2.050851 2 C dyz 13 1.862102 1 C pz
29 -1.761959 1 C dzz 68 1.669133 3 C s
6 -1.520288 1 C s 39 -1.412654 2 C s
Vector 84 Occ=0.000000D+00 E= 1.450210D+00
MO Center= -3.9D-01, -2.5D-01, -2.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.920301 1 C s 39 -7.277741 2 C s
72 -5.736855 3 C s 43 5.078142 2 C s
29 -4.404764 1 C dzz 68 4.018765 3 C s
6 -3.948233 1 C s 24 -3.243133 1 C dxx
109 2.552885 6 H s 44 2.439784 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478805D+00
MO Center= 5.4D-01, -4.3D-01, 5.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.632089 3 C s 10 8.831556 1 C s
72 -7.207471 3 C s 39 -6.435424 2 C s
85 -4.764496 3 C dyy 64 -4.193203 3 C s
35 3.637805 2 C s 6 -3.418466 1 C s
82 -3.052918 3 C dxx 27 -3.002334 1 C dyy
Vector 86 Occ=0.000000D+00 E= 1.511523D+00
MO Center= 5.7D-01, -1.0D+00, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.427203 1 C s 68 7.344153 3 C s
43 -6.327670 2 C s 44 6.209873 2 C px
130 -3.975566 8 H s 73 -3.373712 3 C px
39 -3.209903 2 C s 45 3.065849 2 C py
10 3.043213 1 C s 121 -2.935211 7 H s
Vector 87 Occ=0.000000D+00 E= 1.521015D+00
MO Center= 7.3D-02, 2.5D-01, -4.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.332573 2 C s 26 3.492773 1 C dxz
43 -2.842551 2 C s 99 -2.836618 5 H s
55 2.433886 2 C dxz 120 -2.070270 7 H s
14 2.056981 1 C s 45 1.945942 2 C py
73 -1.934736 3 C px 68 -1.810768 3 C s
Vector 88 Occ=0.000000D+00 E= 1.533877D+00
MO Center= 5.7D-01, 2.9D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.906866 2 C s 39 9.260853 2 C s
14 7.426756 1 C s 72 5.903287 3 C s
45 4.928152 2 C py 73 -4.514780 3 C px
44 4.211251 2 C px 120 -3.879576 7 H s
68 -2.777219 3 C s 121 -2.748539 7 H s
Vector 89 Occ=0.000000D+00 E= 1.552788D+00
MO Center= -5.6D-01, -8.7D-02, -6.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.469005 1 C s 10 8.102547 1 C s
43 -7.817681 2 C s 72 3.586134 3 C s
90 -2.845582 4 H s 39 2.616279 2 C s
129 2.591264 8 H s 139 -2.413369 9 H s
24 -2.368295 1 C dxx 68 -2.320452 3 C s
Vector 90 Occ=0.000000D+00 E= 1.592748D+00
MO Center= -8.7D-01, 1.8D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.980534 1 C s 72 -7.229306 3 C s
6 6.257799 1 C s 27 4.165824 1 C dyy
10 -3.907793 1 C s 109 -3.641055 6 H s
29 3.576015 1 C dzz 11 -2.954643 1 C px
45 -2.814385 2 C py 99 -2.804853 5 H s
Vector 91 Occ=0.000000D+00 E= 1.721867D+00
MO Center= -2.5D-01, 5.0D-01, -9.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.427901 1 C s 54 5.131923 2 C dxy
43 -4.778577 2 C s 25 4.411841 1 C dxy
10 -4.034888 1 C s 39 3.797339 2 C s
89 -3.445504 4 H s 6 3.090112 1 C s
56 -2.912251 2 C dyy 27 2.793406 1 C dyy
Vector 92 Occ=0.000000D+00 E= 1.857318D+00
MO Center= 1.8D-01, 1.4D-02, -4.6D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.704522 7 H s 56 -6.999628 2 C dyy
82 6.544148 3 C dxx 139 -6.393286 9 H s
10 -6.193096 1 C s 54 -5.594536 2 C dxy
35 -3.837335 2 C s 72 -3.679197 3 C s
43 3.294694 2 C s 64 2.766910 3 C s
Vector 93 Occ=0.000000D+00 E= 1.996184D+00
MO Center= 4.1D-01, -2.6D-02, 3.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.617312 2 C dxx 64 6.574308 3 C s
14 6.411613 1 C s 129 -6.362804 8 H s
6 6.034879 1 C s 85 5.939956 3 C dyy
10 -5.786833 1 C s 43 -5.788297 2 C s
82 5.449471 3 C dxx 35 -4.784027 2 C s
Vector 94 Occ=0.000000D+00 E= 2.579340D+00
MO Center= -9.5D-01, 4.3D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.751583 6 H s 43 2.617484 2 C s
72 -2.334734 3 C s 99 2.150050 5 H s
13 1.509549 1 C pz 17 -1.128958 1 C pz
108 1.048917 6 H s 98 -0.916357 5 H s
101 -0.891904 5 H s 45 -0.851309 2 C py
Vector 95 Occ=0.000000D+00 E= 2.683312D+00
MO Center= -1.0D+00, -1.8D-01, -7.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.690407 2 C s 89 3.720874 4 H s
68 -3.493209 3 C s 10 -3.199089 1 C s
139 -2.816043 9 H s 82 2.360856 3 C dxx
12 2.182839 1 C py 35 -2.071492 2 C s
64 2.008653 3 C s 56 -1.971866 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.744052D+00
MO Center= 5.7D-01, 2.4D-03, 5.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.158642 7 H s 129 -3.464717 8 H s
39 3.116917 2 C s 35 -2.784811 2 C s
56 -2.621642 2 C dyy 68 -2.179791 3 C s
64 2.112959 3 C s 41 -1.981512 2 C py
72 1.870916 3 C s 10 -1.821181 1 C s
Vector 97 Occ=0.000000D+00 E= 2.760505D+00
MO Center= 3.4D-01, 7.3D-02, 5.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.617989 6 H s 99 -1.142477 5 H s
38 -1.107689 2 C pz 67 -0.980482 3 C pz
34 0.902924 2 C pz 13 -0.788058 1 C pz
63 0.788935 3 C pz 26 0.781693 1 C dxz
43 -0.767409 2 C s 42 0.629814 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.811843D+00
MO Center= 5.1D-01, -2.3D-01, 1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.542723 3 C s 139 3.559908 9 H s
14 -3.347690 1 C s 129 3.098271 8 H s
43 -2.876172 2 C s 68 -2.522672 3 C s
45 2.239707 2 C py 99 -2.216676 5 H s
109 -2.036702 6 H s 39 1.956550 2 C s
Vector 99 Occ=0.000000D+00 E= 2.897772D+00
MO Center= 7.1D-01, -3.2D-01, 9.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.281621 2 C pz 67 -1.225393 3 C pz
63 0.880267 3 C pz 34 -0.861997 2 C pz
72 -0.775070 3 C s 43 0.770473 2 C s
86 -0.749571 3 C dyz 84 0.590867 3 C dxz
89 -0.589260 4 H s 57 -0.545230 2 C dyz
Vector 100 Occ=0.000000D+00 E= 2.943297D+00
MO Center= 6.0D-01, -3.6D-01, 8.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.871245 9 H s 69 -2.975321 3 C px
6 -2.710653 1 C s 39 -2.701691 2 C s
89 2.546447 4 H s 53 2.128287 2 C dxx
35 2.094133 2 C s 119 -2.057172 7 H s
64 -1.867574 3 C s 99 1.871150 5 H s
Vector 101 Occ=0.000000D+00 E= 3.046962D+00
MO Center= -3.4D-01, 7.4D-02, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.333597 1 C s 43 -4.595081 2 C s
129 3.937893 8 H s 64 -3.818827 3 C s
6 -3.441657 1 C s 99 3.443976 5 H s
109 3.453344 6 H s 85 -2.956217 3 C dyy
89 2.877304 4 H s 82 -2.649685 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.112848D+00
MO Center= -1.4D-01, 1.9D-01, 3.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.047111 6 H s 13 -1.070684 1 C pz
99 -0.998016 5 H s 12 -0.940824 1 C py
51 0.892916 2 C dyz 78 0.766843 3 C dxz
28 -0.749783 1 C dyz 57 -0.706428 2 C dyz
89 -0.662461 4 H s 108 -0.589198 6 H s
Vector 103 Occ=0.000000D+00 E= 3.151467D+00
MO Center= -4.0D-01, 7.2D-02, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.681735 1 C s 99 -2.641037 5 H s
119 -1.528626 7 H s 40 1.258395 2 C px
53 1.232730 2 C dxx 35 1.155502 2 C s
13 -1.083702 1 C pz 39 -0.966953 2 C s
89 0.952211 4 H s 70 -0.913588 3 C py
Vector 104 Occ=0.000000D+00 E= 3.163719D+00
MO Center= 6.3D-01, -4.3D-01, 8.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.438798 1 C s 80 -1.198383 3 C dyz
109 -0.984455 6 H s 40 0.924835 2 C px
119 -0.892224 7 H s 86 0.813331 3 C dyz
35 0.781660 2 C s 26 -0.775315 1 C dxz
49 -0.759416 2 C dxz 70 -0.745742 3 C py
Vector 105 Occ=0.000000D+00 E= 3.172414D+00
MO Center= 4.2D-01, -2.7D-01, 7.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.244118 3 C s 43 2.208615 2 C s
82 1.942644 3 C dxx 68 -1.911961 3 C s
139 -1.913657 9 H s 72 -1.518236 3 C s
54 1.481477 2 C dxy 39 -1.390714 2 C s
89 -1.172188 4 H s 83 1.081373 3 C dxy
Vector 106 Occ=0.000000D+00 E= 3.205048D+00
MO Center= -1.1D-01, 1.4D-01, -7.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.023391 1 C s 40 3.038535 2 C px
119 -2.401894 7 H s 41 1.826310 2 C py
70 -1.582466 3 C py 89 -1.561368 4 H s
69 -1.481872 3 C px 109 -1.465813 6 H s
14 -1.258883 1 C s 43 1.247442 2 C s
Vector 107 Occ=0.000000D+00 E= 3.231820D+00
MO Center= -5.3D-01, 1.8D-01, 2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.481858 3 C s 89 1.269927 4 H s
25 -1.101581 1 C dxy 28 1.075138 1 C dyz
109 -1.075743 6 H s 14 1.054176 1 C s
26 -0.959999 1 C dxz 43 -0.889726 2 C s
40 -0.832159 2 C px 70 0.787360 3 C py
Vector 108 Occ=0.000000D+00 E= 3.239026D+00
MO Center= 8.5D-02, -1.4D-01, -2.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.419279 3 C s 43 -2.448985 2 C s
41 2.211602 2 C py 69 -1.898752 3 C px
10 1.655971 1 C s 83 -1.627917 3 C dxy
25 -1.578274 1 C dxy 72 1.571746 3 C s
40 1.439002 2 C px 39 -1.397518 2 C s
Vector 109 Occ=0.000000D+00 E= 3.389186D+00
MO Center= 4.4D-01, -1.1D-01, 4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.221651 1 C s 40 4.437415 2 C px
72 3.878492 3 C s 39 -2.986352 2 C s
11 2.416946 1 C px 45 2.115302 2 C py
43 -2.104343 2 C s 68 -1.932266 3 C s
85 -1.710250 3 C dyy 120 -1.663413 7 H s
Vector 110 Occ=0.000000D+00 E= 3.417414D+00
MO Center= -1.4D-01, 1.5D-01, -1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.561646 3 C s 10 3.482676 1 C s
43 -2.635970 2 C s 40 2.186345 2 C px
68 -1.983416 3 C s 11 1.551642 1 C px
6 -1.257601 1 C s 27 -1.192279 1 C dyy
99 1.090327 5 H s 45 1.051943 2 C py
Vector 111 Occ=0.000000D+00 E= 3.439026D+00
MO Center= -3.0D-02, 1.8D-01, -2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.237018 3 C s 68 3.855393 3 C s
43 2.959095 2 C s 109 -2.496632 6 H s
44 2.471636 2 C px 41 2.336440 2 C py
39 -2.126519 2 C s 6 1.962587 1 C s
99 -1.946614 5 H s 74 -1.765490 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483172D+00
MO Center= 1.9D-01, -2.9D-01, 5.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.950713 9 H s 65 -1.910763 3 C px
64 -1.889606 3 C s 145 -1.669097 9 H px
82 -1.648124 3 C dxx 25 1.334987 1 C dxy
10 -1.149608 1 C s 14 -1.064503 1 C s
39 1.022328 2 C s 41 -0.946128 2 C py
Vector 113 Occ=0.000000D+00 E= 3.528393D+00
MO Center= -4.0D-01, 2.3D-01, -3.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.695717 6 H s 13 1.593227 1 C pz
55 1.556713 2 C dxz 26 1.414651 1 C dxz
28 1.410636 1 C dyz 27 1.061850 1 C dyy
89 -1.049555 4 H s 129 1.042509 8 H s
20 -0.982654 1 C dxz 42 -0.980013 2 C pz
Vector 114 Occ=0.000000D+00 E= 3.538565D+00
MO Center= -2.4D-01, 4.6D-02, -6.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.258417 4 H s 129 -2.963277 8 H s
64 2.802806 3 C s 85 2.038813 3 C dyy
68 -1.945218 3 C s 8 1.827062 1 C py
139 -1.758026 9 H s 12 1.675369 1 C py
82 1.543399 3 C dxx 6 -1.504941 1 C s
Vector 115 Occ=0.000000D+00 E= 3.594276D+00
MO Center= -6.7D-01, 2.1D-01, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.393248 5 H s 9 2.891280 1 C pz
109 -2.446218 6 H s 13 2.052054 1 C pz
28 2.035281 1 C dyz 39 1.849536 2 C s
43 -1.457786 2 C s 129 -1.436483 8 H s
107 1.398826 5 H pz 26 -1.254123 1 C dxz
Vector 116 Occ=0.000000D+00 E= 3.608328D+00
MO Center= -2.2D-01, 1.2D-01, -6.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.471886 2 C s 109 2.325973 6 H s
43 -2.227129 2 C s 119 -2.128746 7 H s
53 2.020295 2 C dxx 14 1.892107 1 C s
11 -1.781862 1 C px 89 -1.781065 4 H s
8 -1.761714 1 C py 35 1.678168 2 C s
Vector 117 Occ=0.000000D+00 E= 3.664220D+00
MO Center= -8.0D-02, -1.4D-02, -1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.366888 2 C s 43 -4.341932 2 C s
64 -4.271433 3 C s 129 4.143028 8 H s
85 -3.466993 3 C dyy 53 3.140443 2 C dxx
139 3.000341 9 H s 82 -2.895188 3 C dxx
14 2.662631 1 C s 35 2.252805 2 C s
Vector 118 Occ=0.000000D+00 E= 3.677261D+00
MO Center= 4.3D-01, -8.9D-02, 5.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.083146 2 C s 43 -1.691418 2 C s
57 -1.389746 2 C dyz 72 1.348936 3 C s
55 1.341270 2 C dxz 64 -1.297099 3 C s
89 1.260676 4 H s 68 -1.141406 3 C s
41 -1.107557 2 C py 51 1.090265 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.745153D+00
MO Center= 6.7D-03, 1.1D-01, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.662002 2 C dxy 83 -3.037815 3 C dxy
72 -2.293200 3 C s 37 2.241541 2 C py
119 -2.162150 7 H s 66 1.975629 3 C py
14 1.894598 1 C s 25 1.811858 1 C dxy
129 1.803994 8 H s 70 1.429869 3 C py
Vector 120 Occ=0.000000D+00 E= 3.790372D+00
MO Center= -6.0D-01, 1.2D-01, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.388951 1 C s 139 2.079544 9 H s
44 1.998881 2 C px 68 1.933701 3 C s
83 -1.933362 3 C dxy 129 1.760722 8 H s
41 1.723171 2 C py 40 -1.489929 2 C px
72 -1.484568 3 C s 54 1.409085 2 C dxy
Vector 121 Occ=0.000000D+00 E= 3.819509D+00
MO Center= -4.1D-01, 5.7D-02, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.249257 7 H s 56 -2.843564 2 C dyy
129 2.165020 8 H s 54 -1.811036 2 C dxy
43 -1.772386 2 C s 6 -1.704220 1 C s
35 -1.673030 2 C s 29 -1.546058 1 C dzz
44 1.457927 2 C px 39 1.421695 2 C s
Vector 122 Occ=0.000000D+00 E= 3.829809D+00
MO Center= 1.2D-01, -2.4D-01, 4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.549417 9 H s 82 -3.992786 3 C dxx
119 -3.695212 7 H s 54 2.922908 2 C dxy
56 2.554452 2 C dyy 65 -2.392677 3 C px
64 -1.682837 3 C s 145 -1.617981 9 H px
68 1.606535 3 C s 37 1.453074 2 C py
Vector 123 Occ=0.000000D+00 E= 3.935795D+00
MO Center= 9.4D-01, -1.2D-01, 9.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.831139 2 C s 55 0.718172 2 C dxz
124 0.703791 7 H pz 144 0.655166 9 H pz
72 -0.650469 3 C s 134 0.594656 8 H pz
127 -0.587614 7 H pz 49 -0.520658 2 C dxz
137 -0.521835 8 H pz 86 -0.501519 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.950189D+00
MO Center= -9.4D-01, 2.6D-01, -2.8D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.846611 3 C s 99 -0.825809 5 H s
26 0.756666 1 C dxz 102 -0.744022 5 H px
9 -0.673088 1 C pz 29 0.669988 1 C dzz
39 -0.671227 2 C s 6 0.570462 1 C s
72 0.567193 3 C s 107 -0.565496 5 H pz
Vector 125 Occ=0.000000D+00 E= 3.991885D+00
MO Center= 8.6D-01, -5.5D-01, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.063343 2 C s 14 -1.633886 1 C s
10 -1.101785 1 C s 56 0.896761 2 C dyy
53 -0.774977 2 C dxx 143 -0.731285 9 H py
12 0.674459 1 C py 72 -0.646684 3 C s
90 0.644718 4 H s 119 -0.620810 7 H s
Vector 126 Occ=0.000000D+00 E= 3.996527D+00
MO Center= 1.0D+00, -4.1D-01, 6.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.187093 1 C s 43 -1.008885 2 C s
84 0.835370 3 C dxz 144 0.778238 9 H pz
78 -0.772264 3 C dxz 147 -0.711365 9 H pz
10 0.463319 1 C s 129 0.463789 8 H s
57 -0.449886 2 C dyz 53 0.445400 2 C dxx
Vector 127 Occ=0.000000D+00 E= 4.010820D+00
MO Center= -1.5D-01, 1.3D-01, 6.3D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.113544 3 C s 43 -2.132092 2 C s
45 1.567246 2 C py 68 -1.477950 3 C s
10 1.330513 1 C s 40 1.271216 2 C px
54 -1.169948 2 C dxy 39 1.158331 2 C s
73 -0.952664 3 C px 56 -0.933396 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.022056D+00
MO Center= 9.1D-03, 1.2D-01, 7.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.635554 3 C s 43 2.426845 2 C s
54 1.486268 2 C dxy 45 -1.364462 2 C py
10 -1.281972 1 C s 40 -1.055128 2 C px
82 -0.948728 3 C dxx 56 0.867545 2 C dyy
8 0.826163 1 C py 73 0.785527 3 C px
Vector 129 Occ=0.000000D+00 E= 4.051418D+00
MO Center= -5.7D-01, 2.1D-01, -6.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.419254 1 C s 72 -3.276945 3 C s
39 -3.009076 2 C s 68 1.547895 3 C s
129 -1.478028 8 H s 36 -1.335271 2 C px
119 1.279639 7 H s 7 -1.242585 1 C px
89 -1.239048 4 H s 27 1.168843 1 C dyy
Vector 130 Occ=0.000000D+00 E= 4.115549D+00
MO Center= -1.4D+00, 2.0D-01, 1.2D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.953339 1 C pz 94 0.831251 4 H pz
97 -0.818643 4 H pz 28 -0.641917 1 C dyz
20 0.590929 1 C dxz 9 -0.566176 1 C pz
26 -0.567331 1 C dxz 117 -0.543329 6 H pz
113 -0.533306 6 H py 72 0.489548 3 C s
Vector 131 Occ=0.000000D+00 E= 4.133266D+00
MO Center= -1.3D+00, 6.1D-01, -4.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.261432 1 C py 39 1.190863 2 C s
103 0.906734 5 H py 106 -0.907328 5 H py
72 -0.809333 3 C s 41 -0.786340 2 C py
10 -0.775120 1 C s 28 -0.661808 1 C dyz
43 0.626017 2 C s 54 -0.624939 2 C dxy
Vector 132 Occ=0.000000D+00 E= 4.150097D+00
MO Center= -1.5D-01, -1.3D-01, 4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.735933 2 C s 119 3.460000 7 H s
10 -3.043040 1 C s 43 -3.021917 2 C s
56 -2.942136 2 C dyy 14 2.758143 1 C s
35 -2.490728 2 C s 82 1.956598 3 C dxx
54 -1.927308 2 C dxy 64 1.760469 3 C s
Vector 133 Occ=0.000000D+00 E= 4.200891D+00
MO Center= 4.6D-01, -5.1D-01, 8.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.686310 3 C s 39 -3.356891 2 C s
72 -3.002890 3 C s 43 2.715696 2 C s
64 -1.851482 3 C s 70 1.810814 3 C py
10 -1.732350 1 C s 40 -1.570432 2 C px
35 1.494994 2 C s 56 1.490132 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.260798D+00
MO Center= -3.0D-01, 6.7D-01, -9.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.792651 3 C s 39 -3.251392 2 C s
41 2.249674 2 C py 53 1.959186 2 C dxx
72 -1.936351 3 C s 85 -1.690860 3 C dyy
14 1.652067 1 C s 129 1.324990 8 H s
43 1.255687 2 C s 40 -1.180080 2 C px
Vector 135 Occ=0.000000D+00 E= 4.442957D+00
MO Center= 8.4D-03, 4.1D-02, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.464456 1 C s 39 3.207227 2 C s
139 2.773516 9 H s 43 -2.490330 2 C s
68 -2.299037 3 C s 119 -2.169648 7 H s
82 -2.106784 3 C dxx 129 1.797494 8 H s
54 1.366519 2 C dxy 64 -1.309357 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643228D+00
MO Center= 7.3D-01, -3.4D-01, 9.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.313815 1 C s 43 -3.731165 2 C s
129 -2.445571 8 H s 53 -2.006890 2 C dxx
85 2.015288 3 C dyy 68 1.954542 3 C s
44 1.911482 2 C px 35 -1.895716 2 C s
139 -1.845212 9 H s 6 1.719886 1 C s
Vector 137 Occ=0.000000D+00 E= 4.912542D+00
MO Center= 6.1D-02, 3.5D-01, -4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.210570 1 C s 53 -2.166410 2 C dxx
10 -1.918555 1 C s 139 -1.883544 9 H s
24 1.724751 1 C dxx 7 1.664220 1 C px
36 1.523518 2 C px 82 1.408995 3 C dxx
64 1.397039 3 C s 29 1.364386 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.060310D+00
MO Center= -6.4D-01, 2.9D-02, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.411542 2 C px 14 1.199167 1 C s
9 1.100207 1 C pz 72 -1.032327 3 C s
74 -0.865780 3 C py 99 0.830103 5 H s
130 -0.732565 8 H s 66 0.726126 3 C py
20 -0.721521 1 C dxz 104 0.722266 5 H pz
Vector 139 Occ=0.000000D+00 E= 5.063735D+00
MO Center= -4.4D-01, -6.3D-02, 3.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.274348 1 C s 43 -1.189917 2 C s
44 1.171112 2 C px 73 -1.018758 3 C px
9 -0.931923 1 C pz 66 0.887513 3 C py
22 -0.842223 1 C dyz 130 -0.831204 8 H s
109 0.759121 6 H s 140 0.678092 9 H s
Vector 140 Occ=0.000000D+00 E= 5.180906D+00
MO Center= 1.3D-01, -1.1D-01, 5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.126240 2 C s 54 -3.054893 2 C dxy
37 -2.547799 2 C py 72 -2.428807 3 C s
119 2.412373 7 H s 66 -2.355224 3 C py
139 -1.756130 9 H s 83 1.709459 3 C dxy
39 -1.520732 2 C s 129 -1.397860 8 H s
Vector 141 Occ=0.000000D+00 E= 5.214242D+00
MO Center= -6.3D-02, -2.0D-02, 3.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.506635 2 C dyy 119 -1.909977 7 H s
82 -1.889976 3 C dxx 35 1.721813 2 C s
54 1.587051 2 C dxy 64 -1.424606 3 C s
45 1.280424 2 C py 8 1.190663 1 C py
65 1.144824 3 C px 89 1.129177 4 H s
Vector 142 Occ=0.000000D+00 E= 8.654693D+00
MO Center= 7.0D-01, -2.1D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.375931 3 C s 43 5.260375 2 C s
39 -4.738832 2 C s 35 -4.436487 2 C s
68 -3.484884 3 C s 14 -2.773491 1 C s
76 2.295224 3 C dxx 72 -2.265003 3 C s
79 2.266047 3 C dyy 81 2.271216 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812146D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.124633 1 C s 6 6.667297 1 C s
21 -3.165317 1 C dyy 23 -3.175125 1 C dzz
18 -3.131805 1 C dxx 27 -2.499247 1 C dyy
24 -2.394007 1 C dxx 29 -2.400977 1 C dzz
43 -2.229767 2 C s 2 -1.796366 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948929D+00
MO Center= 6.2D-01, -1.6D-01, 7.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.764620 2 C s 68 -5.906039 3 C s
35 4.404391 2 C s 64 -4.264167 3 C s
43 -3.737891 2 C s 72 3.748712 3 C s
50 -2.316774 2 C dyy 52 -2.306155 2 C dzz
47 -2.272247 2 C dxx 10 -2.184745 1 C s
Vector 145 Occ=0.000000D+00 E= 3.465260D+01
MO Center= 6.8D-01, -2.6D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.090713 2 C s 64 -5.089015 3 C s
39 -4.989753 2 C s 68 -4.773783 3 C s
35 -3.407613 2 C s 14 -3.323779 1 C s
60 3.338593 3 C s 31 2.814025 2 C s
72 -2.076956 3 C s 53 2.003645 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532088D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.642472 1 C s 6 5.690503 1 C s
2 -4.385919 1 C s 39 -3.546371 2 C s
27 -2.767298 1 C dyy 23 -2.692583 1 C dzz
21 -2.674443 1 C dyy 18 -2.632206 1 C dxx
24 -2.614743 1 C dxx 29 -2.578216 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561626D+01
MO Center= 6.0D-01, -1.3D-01, 6.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.841714 2 C s 68 -6.698768 3 C s
43 -5.471603 2 C s 72 4.884386 3 C s
35 4.171581 2 C s 64 -3.656607 3 C s
31 -3.356277 2 C s 60 3.014778 3 C s
53 -2.491005 2 C dxx 58 -2.268689 2 C dzz
center of mass
--------------
x = 0.05156873 y = -0.00222303 z = 0.00577806
moments of inertia (a.u.)
------------------
69.465288946476 59.516690235104 -19.460837576163
59.516690235104 165.227280191724 9.799132355889
-19.460837576163 9.799132355889 218.202605253703
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.135947 -0.067973 -0.067973 0.000000
1 0 1 0 0.087635 0.043818 0.043818 -0.000000
1 0 0 1 -0.023795 -0.011897 -0.011897 0.000000
2 2 0 0 -14.581650 -58.002147 -58.002147 101.422644
2 1 1 0 0.032337 17.749595 17.749595 -35.466853
2 1 0 1 0.201117 -6.020844 -6.020844 12.242804
2 0 2 0 -14.265920 -28.819860 -28.819860 43.373801
2 0 1 1 -0.110850 3.014948 3.014948 -6.140745
2 0 0 2 -16.362285 -11.793521 -11.793521 7.224756
Task times cpu: 17.4s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17397754 0.38248229 -0.14275225
2 C 6.0000 0.31642746 0.35252129 0.00644975
3 C 6.0000 1.05027346 -0.74362171 0.15805075
4 H 1.0000 -1.60084554 -0.61886771 -0.05135525
5 H 1.0000 -1.45802054 0.75448629 -1.13056925
6 H 1.0000 -1.63832454 1.02268829 0.60691675
7 H 1.0000 0.81590446 1.31669929 -0.00436725
8 H 1.0000 0.60049046 -1.72900571 0.17735175
9 H 1.0000 2.12445546 -0.69429171 0.27153375
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8695721890
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22838
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62061
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12106
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 3.41780
24 Torsion 3 2 1 5 -115.00214
25 Torsion 3 2 1 6 124.48324
26 Torsion 4 1 2 7 -176.02416
27 Torsion 5 1 2 7 65.55589
28 Torsion 6 1 2 7 -54.95873
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17397754 0.38248229 -0.14275225
C 0.31642746 0.35252129 0.00644975
C 1.05027346 -0.74362171 0.15805075
H -1.60084554 -0.61886771 -0.05135525
H -1.45802054 0.75448629 -1.13056925
H -1.63832454 1.02268829 0.60691675
H 0.81590446 1.31669929 -0.00436725
H 0.60049046 -1.72900571 0.17735175
H 2.12445546 -0.69429171 0.27153375
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 834.2
Time prior to 1st pass: 834.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9514184497 -1.89D+02 4.03D-04 8.15D-03 838.6
d= 0,ls=0.0,diis 2 -117.9529183915 -1.50D-03 5.35D-05 5.33D-05 842.8
d= 0,ls=0.0,diis 3 -117.9529337117 -1.53D-05 1.04D-05 1.25D-06 847.1
d= 0,ls=0.0,diis 4 -117.9529335423 1.69D-07 5.44D-06 2.78D-06 851.3
Total DFT energy = -117.952933542294
One electron energy = -297.153187985071
Coulomb energy = 126.839252188080
Exchange-Corr. energy = -18.508569934310
Nuclear repulsion energy = 70.869572189008
Numeric. integr. density = 23.999996911409
Total iterative time = 17.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017925D+01
MO Center= 3.2D-01, 3.5D-01, 6.5D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564832 2 C s 31 0.452871 2 C s
39 0.068659 2 C s 43 -0.058023 2 C s
72 0.035916 3 C s 35 0.029904 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016960D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452963 1 C s
10 0.059171 1 C s 6 0.035801 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016323D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564848 3 C s 60 0.452960 3 C s
68 0.057771 3 C s 64 0.036795 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911314D-01
MO Center= 8.1D-02, 6.1D-02, 3.5D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343738 2 C s 64 0.256556 3 C s
6 0.252502 1 C s 39 0.140096 2 C s
31 -0.128653 2 C s 68 0.098089 3 C s
60 -0.096741 3 C s 2 -0.093405 1 C s
30 -0.086641 2 C s 10 0.079502 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897821D-01
MO Center= -2.6D-01, 1.0D-02, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342409 1 C s 64 -0.306810 3 C s
10 0.148622 1 C s 2 -0.126216 1 C s
68 -0.118648 3 C s 36 -0.111965 2 C px
60 0.110417 3 C s 1 -0.084209 1 C s
109 0.083438 6 H s 99 0.082220 5 H s
Vector 6 Occ=2.000000D+00 E=-5.580181D-01
MO Center= 3.8D-01, -7.9D-02, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300955 2 C s 64 -0.232605 3 C s
119 0.140473 7 H s 39 0.132822 2 C s
6 -0.129096 1 C s 129 -0.116683 8 H s
66 0.114926 3 C py 118 0.114513 7 H s
68 -0.110506 3 C s 31 -0.101733 2 C s
Vector 7 Occ=2.000000D+00 E=-4.712253D-01
MO Center= 4.7D-01, -7.1D-02, 6.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205773 3 C px 139 0.172792 9 H s
37 0.159336 2 C py 61 0.152026 3 C px
138 0.125902 9 H s 8 0.123505 1 C py
119 0.122380 7 H s 33 0.117813 2 C py
69 0.098408 3 C px 7 -0.092977 1 C px
Vector 8 Occ=2.000000D+00 E=-4.266509D-01
MO Center= 2.1D-02, -3.7D-01, 2.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225331 3 C py 129 -0.180932 8 H s
36 0.175816 2 C px 62 0.165717 3 C py
7 -0.156426 1 C px 89 0.127798 4 H s
37 -0.123971 2 C py 128 -0.124557 8 H s
32 0.123272 2 C px 70 0.117225 3 C py
Vector 9 Occ=2.000000D+00 E=-4.191652D-01
MO Center= -1.1D+00, 5.5D-01, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.273125 1 C pz 99 -0.199558 5 H s
5 0.194970 1 C pz 109 0.188771 6 H s
13 0.163374 1 C pz 98 -0.140308 5 H s
108 0.133253 6 H s 38 0.108274 2 C pz
100 -0.088949 5 H s 110 0.085940 6 H s
Vector 10 Occ=2.000000D+00 E=-3.752461D-01
MO Center= -5.8D-01, 1.1D-01, -4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.227914 1 C py 89 -0.183614 4 H s
4 0.164183 1 C py 65 -0.152079 3 C px
12 0.151214 1 C py 109 0.130807 6 H s
37 -0.127676 2 C py 88 -0.125626 4 H s
139 -0.117910 9 H s 99 0.115931 5 H s
Vector 11 Occ=2.000000D+00 E=-3.500502D-01
MO Center= 3.4D-01, -5.2D-02, 4.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.177167 1 C px 119 -0.176921 7 H s
36 -0.170437 2 C px 129 -0.145351 8 H s
139 0.136634 9 H s 118 -0.131071 7 H s
37 -0.128379 2 C py 3 0.122552 1 C px
65 0.121225 3 C px 32 -0.116977 2 C px
Vector 12 Occ=2.000000D+00 E=-2.634094D-01
MO Center= 5.3D-01, -1.7D-01, 5.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274113 3 C pz 38 0.253351 2 C pz
71 0.235348 3 C pz 42 0.210534 2 C pz
63 0.183059 3 C pz 34 0.167823 2 C pz
99 0.098814 5 H s 109 -0.087523 6 H s
100 0.083681 5 H s 9 -0.077729 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.621192D-03
MO Center= -6.1D-01, 4.9D-01, -1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.155863 1 C s 43 -3.725433 2 C s
72 2.480967 3 C s 44 1.832823 2 C px
121 -1.649376 7 H s 45 1.297083 2 C py
101 -1.035817 5 H s 131 -1.036626 8 H s
111 -1.007776 6 H s 91 -0.999530 4 H s
Vector 14 Occ=0.000000D+00 E= 5.794361D-04
MO Center= 5.7D-01, -3.2D-01, 5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.840026 2 C pz 75 -0.815588 3 C pz
101 0.533489 5 H s 42 0.426122 2 C pz
111 -0.380703 6 H s 71 -0.356442 3 C pz
72 0.311857 3 C s 38 0.275673 2 C pz
43 -0.241485 2 C s 67 -0.224752 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.550116D-02
MO Center= 4.9D-01, 3.2D-01, 4.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.039660 1 C s 121 2.241587 7 H s
43 -1.830902 2 C s 141 1.796930 9 H s
91 -1.641227 4 H s 72 -1.631623 3 C s
45 -0.853465 2 C py 101 -0.665480 5 H s
73 -0.634471 3 C px 111 -0.595510 6 H s
Vector 16 Occ=0.000000D+00 E= 1.747807D-02
MO Center= 4.9D-01, -1.0D+00, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.982494 3 C s 43 -4.292962 2 C s
131 -2.542463 8 H s 141 -1.168099 9 H s
111 1.115871 6 H s 121 1.016550 7 H s
101 0.902323 5 H s 73 -0.517293 3 C px
15 0.481252 1 C px 45 0.472115 2 C py
Vector 17 Occ=0.000000D+00 E= 3.488286D-02
MO Center= -1.3D+00, 1.4D+00, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.590402 5 H s 111 -3.346269 6 H s
17 1.630190 1 C pz 43 -1.376720 2 C s
72 1.298328 3 C s 46 -0.539406 2 C pz
45 0.405833 2 C py 73 -0.361659 3 C px
91 -0.315432 4 H s 14 0.246177 1 C s
Vector 18 Occ=0.000000D+00 E= 4.488209D-02
MO Center= 7.3D-01, -8.5D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.705287 9 H s 121 5.341252 7 H s
131 4.364030 8 H s 73 3.836941 3 C px
45 -3.121726 2 C py 44 -2.882013 2 C px
74 2.261613 3 C py 43 -2.093520 2 C s
111 -1.569451 6 H s 101 -1.418208 5 H s
Vector 19 Occ=0.000000D+00 E= 5.592203D-02
MO Center= -9.5D-01, -1.1D+00, 9.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.605781 4 H s 131 -4.075613 8 H s
72 -3.895536 3 C s 43 3.439850 2 C s
111 -2.326137 6 H s 141 2.181501 9 H s
16 2.082869 1 C py 101 -1.905953 5 H s
74 -1.812964 3 C py 45 -1.726693 2 C py
Vector 20 Occ=0.000000D+00 E= 7.819024D-02
MO Center= -4.7D-01, 1.6D-01, 1.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.930530 2 C s 72 -11.067208 3 C s
14 -7.682731 1 C s 45 -4.875209 2 C py
121 4.393972 7 H s 15 -3.255098 1 C px
16 2.983977 1 C py 73 2.659838 3 C px
44 -2.542520 2 C px 91 2.017829 4 H s
Vector 21 Occ=0.000000D+00 E= 8.769112D-02
MO Center= 6.3D-01, -4.1D-01, 7.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.434012 2 C s 72 -2.437684 3 C s
14 -1.724494 1 C s 111 -1.716645 6 H s
101 1.405547 5 H s 75 1.176401 3 C pz
45 -1.106031 2 C py 121 0.857325 7 H s
73 0.632361 3 C px 15 -0.570152 1 C px
Vector 22 Occ=0.000000D+00 E= 9.327681D-02
MO Center= -7.3D-01, -2.0D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.043077 2 C s 72 -4.651569 3 C s
17 3.702655 1 C pz 14 -3.468296 1 C s
111 -2.445170 6 H s 45 -2.423406 2 C py
46 -2.384995 2 C pz 101 1.886292 5 H s
121 1.414375 7 H s 73 1.378037 3 C px
Vector 23 Occ=0.000000D+00 E= 9.866096D-02
MO Center= -3.9D-01, 1.1D+00, -1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.268735 2 C s 14 -17.379930 1 C s
72 -11.465568 3 C s 73 5.759365 3 C px
45 -5.692224 2 C py 44 -5.543421 2 C px
121 5.195604 7 H s 15 -5.143575 1 C px
141 -4.688470 9 H s 131 3.750976 8 H s
Vector 24 Occ=0.000000D+00 E= 1.117390D-01
MO Center= 6.0D-01, -1.4D-01, 5.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.260495 2 C s 14 -11.680241 1 C s
44 -5.761172 2 C px 72 -4.823303 3 C s
73 4.591413 3 C px 74 -2.614440 3 C py
121 2.345033 7 H s 91 2.285081 4 H s
141 -2.034922 9 H s 45 -1.921127 2 C py
Vector 25 Occ=0.000000D+00 E= 1.219216D-01
MO Center= -8.6D-01, 5.0D-01, -1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.559321 1 C s 72 4.489035 3 C s
43 -4.076448 2 C s 91 -3.642556 4 H s
44 3.531715 2 C px 45 2.758466 2 C py
111 -2.569784 6 H s 101 -2.512111 5 H s
141 -2.253468 9 H s 121 -2.205597 7 H s
Vector 26 Occ=0.000000D+00 E= 1.375705D-01
MO Center= 2.8D-01, 2.9D-02, 8.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.476647 1 C s 72 -15.462873 3 C s
44 12.294205 2 C px 15 6.931323 1 C px
74 -6.331449 3 C py 121 -4.861093 7 H s
16 -2.587971 1 C py 101 2.553077 5 H s
111 2.531904 6 H s 131 -2.425938 8 H s
Vector 27 Occ=0.000000D+00 E= 1.381991D-01
MO Center= 2.4D-01, -1.3D-01, 5.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.233909 1 C s 43 -6.750074 2 C s
72 -5.858901 3 C s 44 5.162844 2 C px
131 -4.444963 8 H s 74 -4.376562 3 C py
91 -3.644190 4 H s 121 3.646717 7 H s
141 2.314468 9 H s 15 2.299114 1 C px
Vector 28 Occ=0.000000D+00 E= 1.450807D-01
MO Center= 1.4D-01, -3.7D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.470580 3 C s 111 4.210239 6 H s
131 -3.569008 8 H s 101 -3.341703 5 H s
43 -2.758804 2 C s 17 -2.416778 1 C pz
91 2.408150 4 H s 141 -2.028390 9 H s
68 -1.893905 3 C s 75 1.712353 3 C pz
Vector 29 Occ=0.000000D+00 E= 1.460531D-01
MO Center= 5.5D-01, -1.1D+00, -4.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.719141 3 C s 43 -6.350145 2 C s
131 -6.047581 8 H s 44 3.681686 2 C px
91 3.429389 4 H s 101 3.218065 5 H s
74 -2.871408 3 C py 14 2.684920 1 C s
68 -2.642172 3 C s 15 2.156248 1 C px
Vector 30 Occ=0.000000D+00 E= 1.597497D-01
MO Center= 7.5D-01, 3.1D-01, 4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.959090 2 C py 72 10.912925 3 C s
73 -9.815472 3 C px 121 -9.598623 7 H s
14 -9.149025 1 C s 141 9.105222 9 H s
131 -5.969014 8 H s 43 4.224137 2 C s
15 -3.366176 1 C px 16 -2.945627 1 C py
Vector 31 Occ=0.000000D+00 E= 1.670573D-01
MO Center= -4.7D-01, 3.3D-02, -1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.355503 3 C s 43 -39.048684 2 C s
45 17.177561 2 C py 44 -16.158547 2 C px
74 14.551327 3 C py 14 -12.193271 1 C s
91 -10.833791 4 H s 16 -8.203052 1 C py
131 7.544134 8 H s 15 -4.765546 1 C px
Vector 32 Occ=0.000000D+00 E= 1.881500D-01
MO Center= -1.1D+00, 9.1D-01, 5.3D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.075127 3 C s 111 -2.925883 6 H s
110 2.633926 6 H s 43 -2.488027 2 C s
101 2.228379 5 H s 100 -1.851173 5 H s
14 -1.815772 1 C s 13 -1.746418 1 C pz
73 -1.571685 3 C px 131 -1.507761 8 H s
Vector 33 Occ=0.000000D+00 E= 1.967094D-01
MO Center= 8.6D-02, -1.7D-01, -9.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.225090 3 C s 43 -18.207356 2 C s
14 -7.623456 1 C s 73 -6.797365 3 C px
44 -6.214144 2 C px 45 5.550829 2 C py
141 4.180005 9 H s 74 3.351592 3 C py
131 -2.872594 8 H s 15 -2.481640 1 C px
Vector 34 Occ=0.000000D+00 E= 2.081666D-01
MO Center= 1.6D-01, -2.6D-01, 3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.582535 1 C s 43 -26.341197 2 C s
44 16.645595 2 C px 15 10.200901 1 C px
74 -5.556809 3 C py 72 -4.121967 3 C s
131 -4.136095 8 H s 68 3.858928 3 C s
130 -3.559848 8 H s 45 -2.128997 2 C py
Vector 35 Occ=0.000000D+00 E= 2.240368D-01
MO Center= 3.6D-01, 1.1D-02, 2.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.443054 2 C s 72 -58.078203 3 C s
45 -20.629671 2 C py 14 -19.669803 1 C s
74 -10.889478 3 C py 73 6.567622 3 C px
121 6.583283 7 H s 16 5.909389 1 C py
39 -4.468381 2 C s 15 -4.315198 1 C px
Vector 36 Occ=0.000000D+00 E= 2.612702D-01
MO Center= -4.0D-02, 2.5D-01, -3.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.597867 1 C s 44 15.247087 2 C px
72 -11.189255 3 C s 74 -6.918719 3 C py
121 -6.769909 7 H s 15 6.425469 1 C px
73 -6.324964 3 C px 131 -5.779699 8 H s
141 5.801372 9 H s 43 -5.127072 2 C s
Vector 37 Occ=0.000000D+00 E= 2.910624D-01
MO Center= -1.2D+00, 2.4D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.982670 1 C s 72 -21.640966 3 C s
45 -8.415478 2 C py 10 7.775670 1 C s
73 7.014461 3 C px 100 -5.399011 5 H s
39 -5.167195 2 C s 110 -5.061876 6 H s
90 -4.604327 4 H s 44 4.228583 2 C px
Vector 38 Occ=0.000000D+00 E= 3.501908D-01
MO Center= 3.4D-01, -1.7D-01, 4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -21.015741 2 C s 14 19.251364 1 C s
72 16.225230 3 C s 45 13.550816 2 C py
73 -13.285046 3 C px 44 12.322551 2 C px
121 -8.833102 7 H s 141 7.268507 9 H s
131 -6.970176 8 H s 10 5.620352 1 C s
Vector 39 Occ=0.000000D+00 E= 3.764473D-01
MO Center= 2.6D-01, -2.7D-01, 6.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.072691 3 C s 68 8.648332 3 C s
39 -7.452518 2 C s 14 5.806798 1 C s
44 5.240508 2 C px 74 -4.427401 3 C py
43 4.401278 2 C s 41 3.885240 2 C py
70 3.869955 3 C py 45 -2.953256 2 C py
Vector 40 Occ=0.000000D+00 E= 4.058040D-01
MO Center= 2.8D-01, -1.6D-01, 3.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.243674 2 C s 68 -6.569161 3 C s
14 -6.314730 1 C s 72 -5.119282 3 C s
45 -3.899350 2 C py 44 -2.864005 2 C px
15 -2.545766 1 C px 121 2.224048 7 H s
64 2.187190 3 C s 10 1.906563 1 C s
Vector 41 Occ=0.000000D+00 E= 4.352676D-01
MO Center= -7.8D-01, 1.9D-01, 9.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.192285 2 C s 14 -7.496925 1 C s
39 -3.914285 2 C s 10 -3.414164 1 C s
100 2.736452 5 H s 72 -2.653247 3 C s
141 2.570250 9 H s 73 -2.441266 3 C px
74 -2.360064 3 C py 131 -2.148390 8 H s
Vector 42 Occ=0.000000D+00 E= 4.403476D-01
MO Center= -5.7D-01, 9.8D-02, -2.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.801137 2 C s 14 -10.876820 1 C s
72 -8.807911 3 C s 10 -4.913289 1 C s
74 -3.584697 3 C py 110 3.083183 6 H s
39 -2.831244 2 C s 131 -2.695622 8 H s
141 2.646879 9 H s 45 -2.350665 2 C py
Vector 43 Occ=0.000000D+00 E= 4.592301D-01
MO Center= 7.9D-01, 2.1D-01, 5.9D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -6.676725 2 C s 14 6.495009 1 C s
43 3.787334 2 C s 121 -3.403460 7 H s
120 -3.345901 7 H s 44 3.037994 2 C px
10 2.537088 1 C s 45 2.298306 2 C py
72 2.067361 3 C s 140 -1.992294 9 H s
Vector 44 Occ=0.000000D+00 E= 4.747549D-01
MO Center= -8.9D-01, 2.7D-01, -1.3D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.505168 3 C s 43 10.746257 2 C s
45 -7.260796 2 C py 16 5.239281 1 C py
91 4.881134 4 H s 68 -4.654435 3 C s
74 -4.546174 3 C py 44 4.268827 2 C px
10 -3.960134 1 C s 131 -3.942248 8 H s
Vector 45 Occ=0.000000D+00 E= 5.052781D-01
MO Center= -5.6D-01, 3.1D-01, 2.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.271835 3 C s 43 3.933898 2 C s
13 -1.868013 1 C pz 10 -1.437171 1 C s
45 -1.247598 2 C py 110 1.229589 6 H s
111 -1.050508 6 H s 100 -1.043955 5 H s
17 0.906652 1 C pz 42 0.910570 2 C pz
Vector 46 Occ=0.000000D+00 E= 5.099453D-01
MO Center= 2.3D-01, -1.3D-01, -5.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.553860 1 C s 43 -13.065191 2 C s
72 10.660888 3 C s 39 -5.376125 2 C s
14 5.279161 1 C s 6 -4.264841 1 C s
130 -2.819853 8 H s 27 -2.352570 1 C dyy
120 2.348987 7 H s 29 -2.200142 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.281555D-01
MO Center= 5.5D-01, -1.4D-01, 2.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.634501 3 C s 43 1.492913 2 C s
45 -1.066094 2 C py 13 1.027332 1 C pz
101 -0.805829 5 H s 17 -0.780571 1 C pz
46 0.678162 2 C pz 100 0.631268 5 H s
121 0.614900 7 H s 84 -0.582104 3 C dxz
Vector 48 Occ=0.000000D+00 E= 5.392158D-01
MO Center= 2.7D-01, -5.9D-01, 5.1D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.328513 3 C s 68 -11.423839 3 C s
39 9.102807 2 C s 43 -8.206394 2 C s
10 -4.739271 1 C s 64 3.606779 3 C s
44 -3.556917 2 C px 14 -3.363500 1 C s
35 -3.052023 2 C s 121 2.629038 7 H s
Vector 49 Occ=0.000000D+00 E= 5.528152D-01
MO Center= 5.7D-01, 1.5D-02, 4.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.848129 2 C s 72 -12.948297 3 C s
10 7.222537 1 C s 68 -6.086224 3 C s
14 -3.701370 1 C s 140 3.654780 9 H s
39 -3.614579 2 C s 45 -3.631182 2 C py
74 -2.773937 3 C py 6 -2.400742 1 C s
Vector 50 Occ=0.000000D+00 E= 5.602789D-01
MO Center= -4.1D-02, -1.3D-01, -2.6D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.001541 1 C s 43 -2.556477 2 C s
101 2.375263 5 H s 13 -2.357672 1 C pz
100 -2.348792 5 H s 39 2.220313 2 C s
10 1.551002 1 C s 44 1.508514 2 C px
111 -1.335289 6 H s 71 -1.222028 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.626616D-01
MO Center= -6.2D-01, 5.8D-01, 1.9D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.354474 1 C s 44 7.792213 2 C px
72 -7.665041 3 C s 10 5.193528 1 C s
68 4.480970 3 C s 39 4.024335 2 C s
15 3.912387 1 C px 43 -3.877410 2 C s
74 -3.239347 3 C py 110 -2.961035 6 H s
Vector 52 Occ=0.000000D+00 E= 5.860049D-01
MO Center= -6.0D-01, -5.7D-01, 2.3D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.202272 2 C s 72 -15.476126 3 C s
10 -10.309548 1 C s 45 -5.685525 2 C py
14 -5.525442 1 C s 68 4.999178 3 C s
90 4.476266 4 H s 39 -3.846059 2 C s
6 2.857715 1 C s 131 2.541819 8 H s
Vector 53 Occ=0.000000D+00 E= 5.995157D-01
MO Center= -3.0D-02, 1.6D-01, -1.3D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.068534 2 C s 72 -2.421732 3 C s
39 -2.322055 2 C s 101 -2.208166 5 H s
13 2.122170 1 C pz 111 2.041582 6 H s
14 -1.755470 1 C s 71 -1.374718 3 C pz
42 1.356749 2 C pz 17 -1.245370 1 C pz
Vector 54 Occ=0.000000D+00 E= 6.069732D-01
MO Center= -2.2D-01, 1.7D-01, 7.7D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.338959 2 C s 72 -18.942328 3 C s
39 -15.456314 2 C s 10 10.763630 1 C s
45 -5.910746 2 C py 14 -3.909219 1 C s
68 3.878734 3 C s 35 3.824494 2 C s
11 3.432759 1 C px 15 -3.412327 1 C px
Vector 55 Occ=0.000000D+00 E= 6.408297D-01
MO Center= 4.8D-01, 4.4D-02, -7.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.856906 1 C pz 10 -1.648832 1 C s
43 -1.551623 2 C s 100 1.521456 5 H s
72 1.335993 3 C s 39 1.258999 2 C s
42 -1.141122 2 C pz 110 -0.741900 6 H s
46 0.579102 2 C pz 6 0.480020 1 C s
Vector 56 Occ=0.000000D+00 E= 6.753247D-01
MO Center= 5.0D-01, -9.6D-02, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.317930 1 C s 43 -2.209477 2 C s
44 1.445677 2 C px 42 1.239678 2 C pz
13 -1.215359 1 C pz 39 1.121499 2 C s
73 -1.068718 3 C px 72 0.878094 3 C s
130 -0.791191 8 H s 45 0.765128 2 C py
Vector 57 Occ=0.000000D+00 E= 6.881740D-01
MO Center= 8.3D-01, -2.4D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.902893 1 C s 43 -15.963508 2 C s
44 11.054470 2 C px 73 -9.118185 3 C px
45 8.818473 2 C py 72 8.315053 3 C s
120 -6.449045 7 H s 121 -5.924075 7 H s
130 -5.786421 8 H s 131 -4.542092 8 H s
Vector 58 Occ=0.000000D+00 E= 7.049462D-01
MO Center= -8.8D-01, 2.2D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.457594 1 C s 10 -9.930362 1 C s
43 -8.642658 2 C s 72 -7.917119 3 C s
44 5.199694 2 C px 15 4.633691 1 C px
40 -4.445157 2 C px 11 -4.005497 1 C px
39 3.952321 2 C s 45 -3.594033 2 C py
Vector 59 Occ=0.000000D+00 E= 7.247829D-01
MO Center= 7.3D-01, -2.0D-01, 9.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.844850 3 C s 43 22.689856 2 C s
39 -15.731727 2 C s 68 15.594460 3 C s
45 -7.620827 2 C py 74 -6.886494 3 C py
41 6.752980 2 C py 70 6.626493 3 C py
44 5.893326 2 C px 40 -5.292049 2 C px
Vector 60 Occ=0.000000D+00 E= 7.813180D-01
MO Center= -1.8D-01, 3.7D-01, -6.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.356594 1 C s 72 -4.490633 3 C s
41 3.979748 2 C py 43 -3.447129 2 C s
68 3.030048 3 C s 45 -2.978494 2 C py
119 -2.357432 7 H s 12 -2.088523 1 C py
121 1.910945 7 H s 39 1.768104 2 C s
Vector 61 Occ=0.000000D+00 E= 8.007087D-01
MO Center= 2.5D-01, -2.4D-01, 8.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.630908 2 C s 10 -5.016153 1 C s
69 4.200555 3 C px 43 -3.877613 2 C s
40 -3.844592 2 C px 72 3.798754 3 C s
68 -3.677085 3 C s 41 -3.407777 2 C py
73 -2.854804 3 C px 45 2.242131 2 C py
Vector 62 Occ=0.000000D+00 E= 8.588729D-01
MO Center= -1.4D+00, 3.6D-01, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.741617 3 C px 106 -0.700414 5 H py
40 0.692473 2 C px 97 0.676065 4 H pz
116 0.620884 6 H py 41 0.580438 2 C py
72 -0.564802 3 C s 10 0.509207 1 C s
14 0.471062 1 C s 68 0.417941 3 C s
Vector 63 Occ=0.000000D+00 E= 9.141857D-01
MO Center= 1.0D+00, -9.5D-01, 1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.103699 1 C s 69 3.706472 3 C px
40 -3.615715 2 C px 43 -3.397385 2 C s
44 2.888825 2 C px 70 2.227249 3 C py
39 1.874272 2 C s 72 -1.878974 3 C s
139 -1.801410 9 H s 11 -1.529668 1 C px
Vector 64 Occ=0.000000D+00 E= 9.332455D-01
MO Center= 1.4D-01, 8.4D-02, -4.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.876338 1 C s 39 -1.699543 2 C s
72 1.259809 3 C s 42 1.231334 2 C pz
71 -1.167505 3 C pz 86 -0.897132 3 C dyz
43 -0.886405 2 C s 147 0.825137 9 H pz
40 0.703235 2 C px 45 0.688876 2 C py
Vector 65 Occ=0.000000D+00 E= 9.413354D-01
MO Center= 2.7D-01, -2.3D-02, 2.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.456933 1 C s 72 6.196719 3 C s
40 5.712658 2 C px 39 -5.169364 2 C s
11 3.131415 1 C px 45 3.075270 2 C py
14 -2.195693 1 C s 120 -1.751402 7 H s
69 -1.500463 3 C px 68 -1.367776 3 C s
Vector 66 Occ=0.000000D+00 E= 1.004916D+00
MO Center= 2.0D-01, -1.7D-01, 6.7D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.386577 1 C dyz 109 -1.108654 6 H s
99 0.871355 5 H s 14 -0.845565 1 C s
26 -0.809825 1 C dxz 137 -0.788474 8 H pz
13 0.738418 1 C pz 71 0.741947 3 C pz
86 -0.731825 3 C dyz 147 -0.696098 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.012611D+00
MO Center= 5.3D-01, -2.4D-02, 5.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.671295 2 C pz 71 -1.293151 3 C pz
127 -1.143198 7 H pz 10 -0.991092 1 C s
39 0.985930 2 C s 137 0.955812 8 H pz
13 -0.888504 1 C pz 84 0.604988 3 C dxz
26 -0.495470 1 C dxz 110 0.427838 6 H s
Vector 68 Occ=0.000000D+00 E= 1.055963D+00
MO Center= -6.0D-02, -1.2D-02, 2.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.057087 2 C s 10 -8.059361 1 C s
41 -4.510512 2 C py 35 -3.719532 2 C s
43 -2.974009 2 C s 6 2.606969 1 C s
68 -2.618266 3 C s 58 -2.371917 2 C dzz
72 2.284419 3 C s 27 2.124897 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.097903D+00
MO Center= -7.4D-01, 2.3D-02, -6.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.173956 2 C s 72 -6.538704 3 C s
14 -4.202614 1 C s 45 -3.854723 2 C py
39 -3.734899 2 C s 12 -3.425445 1 C py
68 -2.451007 3 C s 16 2.429495 1 C py
41 2.228633 2 C py 91 2.165240 4 H s
Vector 70 Occ=0.000000D+00 E= 1.105423D+00
MO Center= -2.4D-01, -1.6D-01, -1.3D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.582737 1 C pz 43 2.003646 2 C s
99 1.757834 5 H s 109 -1.707407 6 H s
86 1.511511 3 C dyz 28 1.352917 1 C dyz
72 -1.348674 3 C s 68 -1.319315 3 C s
84 -1.304362 3 C dxz 42 -1.292176 2 C pz
Vector 71 Occ=0.000000D+00 E= 1.135924D+00
MO Center= 3.1D-02, -2.3D-01, 1.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.367928 1 C s 43 -5.597995 2 C s
68 4.231859 3 C s 70 3.670820 3 C py
40 -3.644110 2 C px 41 2.857553 2 C py
44 2.790331 2 C px 35 -2.335424 2 C s
12 -2.240793 1 C py 15 1.851212 1 C px
Vector 72 Occ=0.000000D+00 E= 1.162353D+00
MO Center= -4.1D-01, -3.6D-02, 8.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.945671 1 C pz 43 -1.966684 2 C s
84 1.429438 3 C dxz 72 1.373757 3 C s
14 1.279838 1 C s 26 1.242606 1 C dxz
68 1.151242 3 C s 42 -1.006271 2 C pz
55 0.975138 2 C dxz 99 0.925895 5 H s
Vector 73 Occ=0.000000D+00 E= 1.177171D+00
MO Center= -8.0D-01, 2.3D-01, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.485396 2 C s 72 -4.922992 3 C s
10 -4.749102 1 C s 11 -3.908266 1 C px
35 2.773247 2 C s 64 -2.569751 3 C s
56 2.402213 2 C dyy 85 -1.764614 3 C dyy
82 -1.750570 3 C dxx 14 -1.732163 1 C s
Vector 74 Occ=0.000000D+00 E= 1.197886D+00
MO Center= -3.1D-01, 1.2D-01, -1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.903244 1 C s 68 3.876346 3 C s
39 -3.441879 2 C s 12 -2.799105 1 C py
45 2.150485 2 C py 72 2.119788 3 C s
64 -1.960435 3 C s 120 -1.840531 7 H s
43 -1.786384 2 C s 6 -1.762964 1 C s
Vector 75 Occ=0.000000D+00 E= 1.237348D+00
MO Center= -4.1D-02, 7.9D-02, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.491448 3 C s 39 -3.462871 2 C s
64 -2.830857 3 C s 69 -2.285892 3 C px
87 -1.951700 3 C dzz 85 -1.825190 3 C dyy
41 1.751098 2 C py 82 -1.693614 3 C dxx
99 -1.466696 5 H s 86 1.427675 3 C dyz
Vector 76 Occ=0.000000D+00 E= 1.253482D+00
MO Center= 5.1D-02, 6.5D-02, 2.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.736034 3 C s 64 -3.173789 3 C s
39 -2.569961 2 C s 10 -2.348059 1 C s
69 -2.327833 3 C px 85 -2.255887 3 C dyy
82 -2.083906 3 C dxx 87 -1.933449 3 C dzz
41 1.896845 2 C py 72 -1.646842 3 C s
Vector 77 Occ=0.000000D+00 E= 1.297526D+00
MO Center= 4.1D-01, -6.0D-02, 4.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.106087 3 C s 72 -5.755647 3 C s
39 -5.065933 2 C s 43 4.709685 2 C s
10 -3.923109 1 C s 11 -2.871121 1 C px
70 2.575624 3 C py 35 2.215227 2 C s
53 1.984513 2 C dxx 73 1.969714 3 C px
Vector 78 Occ=0.000000D+00 E= 1.301646D+00
MO Center= -4.3D-01, 6.9D-01, -8.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.766994 1 C s 68 -8.524909 3 C s
72 8.468902 3 C s 40 7.714223 2 C px
43 -6.284135 2 C s 70 -2.910653 3 C py
41 -2.820400 2 C py 11 2.667984 1 C px
45 2.293260 2 C py 44 -2.156517 2 C px
Vector 79 Occ=0.000000D+00 E= 1.386064D+00
MO Center= -1.3D-02, 1.6D-02, -1.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.269374 2 C s 43 -17.765062 2 C s
72 13.585719 3 C s 68 -8.110269 3 C s
41 -4.343323 2 C py 35 -4.132454 2 C s
58 -3.689661 2 C dzz 45 3.272939 2 C py
56 -3.029629 2 C dyy 74 2.916011 3 C py
Vector 80 Occ=0.000000D+00 E= 1.392035D+00
MO Center= -5.3D-01, 4.9D-01, -5.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.496503 1 C pz 57 1.904676 2 C dyz
110 -1.768015 6 H s 100 1.746916 5 H s
84 -1.577867 3 C dxz 109 -1.569062 6 H s
99 1.522533 5 H s 9 1.339418 1 C pz
39 1.277902 2 C s 107 1.123202 5 H pz
Vector 81 Occ=0.000000D+00 E= 1.412128D+00
MO Center= -4.5D-01, 1.6D-01, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.618813 3 C s 43 -4.728228 2 C s
10 -3.086697 1 C s 89 -2.927377 4 H s
44 -2.780236 2 C px 27 2.764530 1 C dyy
6 2.417135 1 C s 74 2.353265 3 C py
12 -2.207344 1 C py 24 2.174759 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.424366D+00
MO Center= 3.8D-01, 1.2D-01, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.932532 3 C s 72 -4.860674 3 C s
43 4.270240 2 C s 70 3.900156 3 C py
41 3.690021 2 C py 10 -2.857807 1 C s
39 -2.587008 2 C s 83 -2.352093 3 C dxy
129 2.200397 8 H s 40 -1.917571 2 C px
Vector 83 Occ=0.000000D+00 E= 1.443773D+00
MO Center= -8.3D-01, 1.2D-01, -2.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.172775 1 C dyz 99 2.496281 5 H s
109 -2.273621 6 H s 57 -2.242543 2 C dyz
13 1.899603 1 C pz 10 1.856499 1 C s
55 1.436030 2 C dxz 86 -1.350079 3 C dyz
111 1.218486 6 H s 29 -1.131645 1 C dzz
Vector 84 Occ=0.000000D+00 E= 1.451011D+00
MO Center= -3.7D-01, -2.8D-01, -1.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.261251 1 C s 39 -7.019792 2 C s
72 -5.369963 3 C s 43 4.702998 2 C s
29 -4.599776 1 C dzz 6 -4.064166 1 C s
68 3.657944 3 C s 24 -3.373888 1 C dxx
44 2.500059 2 C px 109 2.453349 6 H s
Vector 85 Occ=0.000000D+00 E= 1.478734D+00
MO Center= 5.5D-01, -4.3D-01, 6.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.567959 3 C s 10 8.903113 1 C s
72 -7.163936 3 C s 39 -6.318215 2 C s
85 -4.766799 3 C dyy 64 -4.171835 3 C s
35 3.619989 2 C s 6 -3.471703 1 C s
27 -3.065677 1 C dyy 82 -3.023596 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.512086D+00
MO Center= 5.7D-01, -1.0D+00, 1.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.484992 1 C s 68 7.297618 3 C s
43 -6.573902 2 C s 44 6.177703 2 C px
130 -3.932526 8 H s 10 3.356125 1 C s
73 -3.371507 3 C px 39 -3.237955 2 C s
45 3.114685 2 C py 121 -2.939651 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523691D+00
MO Center= -3.5D-02, 2.5D-01, -5.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.578568 2 C s 26 3.755515 1 C dxz
43 -2.823684 2 C s 99 -2.823835 5 H s
55 2.570223 2 C dxz 14 1.987310 1 C s
45 1.832842 2 C py 120 -1.759809 7 H s
73 -1.740835 3 C px 72 1.694074 3 C s
Vector 88 Occ=0.000000D+00 E= 1.531181D+00
MO Center= 6.8D-01, 2.7D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.467130 2 C s 39 9.286751 2 C s
14 6.978475 1 C s 72 5.751231 3 C s
45 5.012270 2 C py 73 -4.592109 3 C px
44 4.204611 2 C px 120 -4.018673 7 H s
121 -2.800038 7 H s 70 -2.652252 3 C py
Vector 89 Occ=0.000000D+00 E= 1.554945D+00
MO Center= -5.1D-01, -4.0D-02, -6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.586282 2 C s 10 8.344927 1 C s
14 8.385958 1 C s 72 4.547456 3 C s
39 3.331216 2 C s 90 -2.777716 4 H s
68 -2.748499 3 C s 129 2.595751 8 H s
24 -2.451302 1 C dxx 139 -2.459773 9 H s
Vector 90 Occ=0.000000D+00 E= 1.593892D+00
MO Center= -9.2D-01, 1.9D-01, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.816128 1 C s 72 -7.700991 3 C s
6 6.205073 1 C s 27 4.067817 1 C dyy
29 3.600156 1 C dzz 109 -3.503597 6 H s
10 -3.462492 1 C s 11 -3.009222 1 C px
99 -2.987192 5 H s 45 -2.901906 2 C py
Vector 91 Occ=0.000000D+00 E= 1.723952D+00
MO Center= -2.5D-01, 5.0D-01, -7.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.282880 1 C s 43 -5.162747 2 C s
54 5.158247 2 C dxy 25 4.454804 1 C dxy
39 4.017231 2 C s 10 -3.961894 1 C s
89 -3.436051 4 H s 6 2.962945 1 C s
56 -2.922583 2 C dyy 64 2.735595 3 C s
Vector 92 Occ=0.000000D+00 E= 1.855679D+00
MO Center= 1.8D-01, 2.1D-02, 3.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.663884 7 H s 56 -6.966509 2 C dyy
82 6.541652 3 C dxx 139 -6.392183 9 H s
10 -6.321968 1 C s 54 -5.553550 2 C dxy
35 -3.810495 2 C s 72 -3.748881 3 C s
43 3.479837 2 C s 64 2.765207 3 C s
Vector 93 Occ=0.000000D+00 E= 1.998320D+00
MO Center= 4.1D-01, -2.3D-02, 3.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.608912 2 C dxx 14 6.575517 1 C s
64 6.571015 3 C s 129 -6.354240 8 H s
6 6.059263 1 C s 85 5.940384 3 C dyy
10 -5.778795 1 C s 43 -5.730535 2 C s
82 5.448997 3 C dxx 35 -4.766597 2 C s
Vector 94 Occ=0.000000D+00 E= 2.573939D+00
MO Center= -9.5D-01, 4.2D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.577862 6 H s 99 -2.309002 5 H s
13 -1.570706 1 C pz 43 -1.195140 2 C s
17 1.114844 1 C pz 72 1.099649 3 C s
108 -1.012826 6 H s 98 0.960999 5 H s
101 0.858792 5 H s 111 -0.830096 6 H s
Vector 95 Occ=0.000000D+00 E= 2.686809D+00
MO Center= -1.0D+00, -1.8D-01, -8.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.687520 2 C s 89 3.791728 4 H s
68 -3.477520 3 C s 10 -3.297135 1 C s
139 -2.866148 9 H s 82 2.363635 3 C dxx
12 2.278022 1 C py 35 -2.051242 2 C s
64 2.007321 3 C s 41 -1.945870 2 C py
Vector 96 Occ=0.000000D+00 E= 2.742116D+00
MO Center= 5.5D-01, 4.5D-02, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.272264 7 H s 129 -3.403728 8 H s
39 3.265853 2 C s 35 -2.889507 2 C s
56 -2.717224 2 C dyy 68 -2.367297 3 C s
64 2.174541 3 C s 72 2.149087 3 C s
41 -2.082083 2 C py 6 1.917411 1 C s
Vector 97 Occ=0.000000D+00 E= 2.759902D+00
MO Center= 3.3D-01, 7.6D-02, 4.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.532385 6 H s 99 -1.286689 5 H s
38 -1.104844 2 C pz 67 -0.976723 3 C pz
34 0.902161 2 C pz 13 -0.869904 1 C pz
26 0.786671 1 C dxz 63 0.790426 3 C pz
42 0.653868 2 C pz 9 -0.621687 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.811543D+00
MO Center= 4.9D-01, -2.5D-01, 4.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.437891 3 C s 139 3.513322 9 H s
14 -3.376880 1 C s 129 3.233302 8 H s
43 -2.794271 2 C s 68 -2.469536 3 C s
45 2.162354 2 C py 99 -2.162850 5 H s
109 -2.083875 6 H s 39 1.888375 2 C s
Vector 99 Occ=0.000000D+00 E= 2.898738D+00
MO Center= 7.2D-01, -3.2D-01, 9.7D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.287660 2 C pz 67 -1.235084 3 C pz
63 0.883475 3 C pz 34 -0.863609 2 C pz
86 -0.748770 3 C dyz 84 0.580452 3 C dxz
57 -0.543350 2 C dyz 26 -0.520164 1 C dxz
43 0.438562 2 C s 72 -0.425549 3 C s
Vector 100 Occ=0.000000D+00 E= 2.941305D+00
MO Center= 6.3D-01, -3.9D-01, 9.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.922096 9 H s 69 -2.977400 3 C px
6 -2.673188 1 C s 39 -2.556208 2 C s
89 2.513734 4 H s 53 2.119045 2 C dxx
35 2.037026 2 C s 119 -1.956255 7 H s
64 -1.874541 3 C s 40 1.826229 2 C px
Vector 101 Occ=0.000000D+00 E= 3.051160D+00
MO Center= -3.0D-01, 6.9D-02, -4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.121139 1 C s 43 -4.677853 2 C s
129 3.880912 8 H s 64 -3.816878 3 C s
6 -3.391856 1 C s 99 3.376608 5 H s
109 3.332357 6 H s 85 -3.013461 3 C dyy
89 2.828734 4 H s 82 -2.627443 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.114558D+00
MO Center= -2.0D-01, 2.2D-01, 8.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.010180 6 H s 99 -1.380166 5 H s
13 -1.316480 1 C pz 51 0.858853 2 C dyz
28 -0.797952 1 C dyz 78 0.780919 3 C dxz
57 -0.667624 2 C dyz 9 -0.639868 1 C pz
22 0.601267 1 C dyz 108 -0.574111 6 H s
Vector 103 Occ=0.000000D+00 E= 3.152311D+00
MO Center= -2.9D-01, 3.0D-02, -6.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.821425 1 C s 99 -2.387186 5 H s
119 -1.625985 7 H s 40 1.317577 2 C px
53 1.268780 2 C dxx 35 1.246954 2 C s
39 -1.169357 2 C s 12 0.999582 1 C py
89 0.971392 4 H s 70 -0.954933 3 C py
Vector 104 Occ=0.000000D+00 E= 3.163248D+00
MO Center= 6.0D-01, -4.2D-01, 8.1D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 -1.207426 3 C dyz 109 -1.167262 6 H s
10 1.107358 1 C s 26 -0.879606 1 C dxz
49 -0.784800 2 C dxz 86 0.784521 3 C dyz
119 -0.701532 7 H s 13 0.676313 1 C pz
35 0.639364 2 C s 40 0.632088 2 C px
Vector 105 Occ=0.000000D+00 E= 3.172840D+00
MO Center= 4.1D-01, -2.5D-01, 6.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.323284 3 C s 43 2.144299 2 C s
68 -2.021475 3 C s 82 1.931433 3 C dxx
139 -1.932785 9 H s 54 1.567041 2 C dxy
72 -1.457029 3 C s 39 -1.381375 2 C s
83 1.163965 3 C dxy 89 -1.118471 4 H s
Vector 106 Occ=0.000000D+00 E= 3.209033D+00
MO Center= -9.3D-02, 1.5D-01, -6.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.185171 1 C s 40 3.208368 2 C px
119 -2.401131 7 H s 41 1.850630 2 C py
89 -1.836474 4 H s 70 -1.720017 3 C py
14 -1.532231 1 C s 69 -1.422056 3 C px
43 1.324144 2 C s 11 1.310553 1 C px
Vector 107 Occ=0.000000D+00 E= 3.225379D+00
MO Center= -3.9D-01, 1.4D-01, -6.0D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.247448 1 C dxz 10 1.108239 1 C s
28 -1.065259 1 C dyz 40 1.019249 2 C px
109 0.956817 6 H s 20 -0.947271 1 C dxz
78 -0.897393 3 C dxz 99 -0.771063 5 H s
57 0.692652 2 C dyz 89 -0.671332 4 H s
Vector 108 Occ=0.000000D+00 E= 3.238992D+00
MO Center= -1.0D-01, -9.4D-02, -1.8D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.690934 3 C s 43 -2.720341 2 C s
41 2.248554 2 C py 25 -1.918208 1 C dxy
69 -1.872946 3 C px 72 1.765050 3 C s
14 1.623056 1 C s 83 -1.546067 3 C dxy
39 -1.513177 2 C s 10 1.501215 1 C s
Vector 109 Occ=0.000000D+00 E= 3.390957D+00
MO Center= 4.3D-01, -2.0D-01, 5.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.732898 1 C s 40 4.746481 2 C px
72 4.421611 3 C s 39 -2.966270 2 C s
11 2.640433 1 C px 43 -2.566726 2 C s
45 2.284269 2 C py 68 -2.184687 3 C s
70 -1.722034 3 C py 119 -1.700741 7 H s
Vector 110 Occ=0.000000D+00 E= 3.420047D+00
MO Center= -1.3D-01, 2.3D-01, -2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.178560 1 C s 72 2.179614 3 C s
43 -1.563441 2 C s 40 1.427083 2 C px
68 -1.100498 3 C s 9 1.025186 1 C pz
49 -1.022905 2 C dxz 57 0.961982 2 C dyz
11 0.919146 1 C px 26 -0.859394 1 C dxz
Vector 111 Occ=0.000000D+00 E= 3.440422D+00
MO Center= -3.1D-02, 2.0D-01, -2.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.876014 3 C s 68 -4.009160 3 C s
43 -3.483092 2 C s 44 -2.640596 2 C px
109 2.574709 6 H s 41 -2.474709 2 C py
99 2.331472 5 H s 39 2.249394 2 C s
6 -2.169354 1 C s 74 1.903604 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482267D+00
MO Center= 2.1D-01, -3.0D-01, 5.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.959504 9 H s 65 -1.929034 3 C px
64 -1.885253 3 C s 145 -1.674890 9 H px
82 -1.651620 3 C dxx 25 1.363545 1 C dxy
10 -1.189633 1 C s 14 -1.171477 1 C s
39 1.043385 2 C s 41 -0.976377 2 C py
Vector 113 Occ=0.000000D+00 E= 3.527401D+00
MO Center= -3.9D-01, 2.3D-01, -5.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.627696 1 C dxz 28 1.523671 1 C dyz
55 1.510830 2 C dxz 13 1.417858 1 C pz
109 -1.103477 6 H s 42 -1.047811 2 C pz
20 -1.027970 1 C dxz 22 -0.928809 1 C dyz
84 -0.739815 3 C dxz 49 -0.720446 2 C dxz
Vector 114 Occ=0.000000D+00 E= 3.538139D+00
MO Center= -2.1D-01, 3.6D-02, -3.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.497375 4 H s 129 -3.280919 8 H s
64 3.062038 3 C s 85 2.270172 3 C dyy
68 -2.025393 3 C s 139 -1.935706 9 H s
8 1.893686 1 C py 6 -1.792157 1 C s
12 1.735012 1 C py 27 -1.707662 1 C dyy
Vector 115 Occ=0.000000D+00 E= 3.592827D+00
MO Center= -9.2D-01, 3.0D-01, -1.3D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.472596 5 H s 9 3.187277 1 C pz
109 -2.877233 6 H s 28 2.405193 1 C dyz
13 2.304585 1 C pz 107 1.377514 5 H pz
26 -1.331260 1 C dxz 5 -1.241715 1 C pz
39 1.138098 2 C s 129 -0.928338 8 H s
Vector 116 Occ=0.000000D+00 E= 3.605812D+00
MO Center= -1.9D-02, 3.6D-02, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.796768 2 C s 43 -2.522012 2 C s
119 -2.197636 7 H s 53 2.056381 2 C dxx
109 1.909126 6 H s 11 -1.853702 1 C px
14 1.796241 1 C s 66 -1.759657 3 C py
35 1.745376 2 C s 89 -1.644566 4 H s
Vector 117 Occ=0.000000D+00 E= 3.665161D+00
MO Center= -1.0D-01, -1.3D-02, -1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.786095 2 C s 43 -4.629906 2 C s
64 -4.336919 3 C s 129 4.128106 8 H s
85 -3.521162 3 C dyy 53 3.145435 2 C dxx
139 3.043113 9 H s 82 -2.955013 3 C dxx
14 2.573958 1 C s 89 2.490154 4 H s
Vector 118 Occ=0.000000D+00 E= 3.675694D+00
MO Center= 4.4D-01, -8.4D-02, 5.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.388015 2 C dxz 57 -1.348888 2 C dyz
39 1.264321 2 C s 51 1.097779 2 C dyz
49 -1.076131 2 C dxz 43 -1.020616 2 C s
86 -0.969201 3 C dyz 80 0.876149 3 C dyz
64 -0.799678 3 C s 72 0.798257 3 C s
Vector 119 Occ=0.000000D+00 E= 3.745773D+00
MO Center= 1.3D-01, 8.3D-02, 3.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.701135 2 C dxy 83 -3.285906 3 C dxy
72 -2.634127 3 C s 37 2.295784 2 C py
14 2.232154 1 C s 119 -2.147833 7 H s
66 2.118419 3 C py 129 1.984468 8 H s
25 1.782160 1 C dxy 68 1.651246 3 C s
Vector 120 Occ=0.000000D+00 E= 3.796248D+00
MO Center= -1.0D+00, 2.3D-01, -6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.683014 1 C s 139 1.589820 9 H s
44 1.414354 2 C px 83 -1.329755 3 C dxy
129 1.329042 8 H s 68 1.236697 3 C s
40 -1.148462 2 C px 41 1.101027 2 C py
82 -1.091254 3 C dxx 6 -1.066836 1 C s
Vector 121 Occ=0.000000D+00 E= 3.817946D+00
MO Center= -2.9D-01, -2.5D-02, -9.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -2.395925 8 H s 56 2.221206 2 C dyy
119 -2.149835 7 H s 6 1.936523 1 C s
14 -1.935812 1 C s 44 -1.886927 2 C px
29 1.794477 1 C dzz 40 1.722608 2 C px
83 1.725700 3 C dxy 43 1.478398 2 C s
Vector 122 Occ=0.000000D+00 E= 3.829064D+00
MO Center= 3.3D-01, -2.7D-01, 6.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.588993 9 H s 119 -4.430916 7 H s
82 -4.139250 3 C dxx 54 3.409320 2 C dxy
56 3.092558 2 C dyy 65 -2.362870 3 C px
68 1.805379 3 C s 37 1.781221 2 C py
35 1.688194 2 C s 64 -1.615116 3 C s
Vector 123 Occ=0.000000D+00 E= 3.935362D+00
MO Center= 8.6D-01, -1.5D-02, 7.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.707233 7 H pz 55 0.702192 2 C dxz
144 0.657435 9 H pz 127 -0.580712 7 H pz
134 0.543915 8 H pz 49 -0.518116 2 C dxz
86 -0.482940 3 C dyz 137 -0.481198 8 H pz
147 -0.464696 9 H pz 43 0.455894 2 C s
Vector 124 Occ=0.000000D+00 E= 3.947176D+00
MO Center= -9.3D-01, 2.0D-01, -2.0D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.823564 1 C dxz 102 -0.713746 5 H px
99 -0.698100 5 H s 9 -0.688254 1 C pz
112 0.585712 6 H px 20 -0.570798 1 C dxz
134 0.573531 8 H pz 105 0.503162 5 H px
107 -0.501627 5 H pz 137 -0.454624 8 H pz
Vector 125 Occ=0.000000D+00 E= 3.994535D+00
MO Center= 1.2D+00, -5.2D-01, 2.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.609781 2 C s 14 -1.134294 1 C s
10 -0.803607 1 C s 144 0.771697 9 H pz
78 -0.746559 3 C dxz 56 0.711416 2 C dyy
84 0.700239 3 C dxz 147 -0.681248 9 H pz
72 -0.654078 3 C s 119 -0.536156 7 H s
Vector 126 Occ=0.000000D+00 E= 3.996760D+00
MO Center= 7.9D-01, -4.5D-01, 4.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.868360 2 C s 14 1.739648 1 C s
10 0.917096 1 C s 53 0.743983 2 C dxx
143 0.679673 9 H py 90 -0.656846 4 H s
56 -0.650278 2 C dyy 12 -0.639200 1 C py
84 0.617168 3 C dxz 129 0.617224 8 H s
Vector 127 Occ=0.000000D+00 E= 4.010808D+00
MO Center= -3.7D-01, 2.8D-01, -2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.840439 3 C s 43 -2.760178 2 C s
45 1.944730 2 C py 68 -1.778906 3 C s
10 1.676073 1 C s 40 1.538889 2 C px
54 -1.544453 2 C dxy 39 1.399288 2 C s
56 -1.243298 2 C dyy 73 -1.195448 3 C px
Vector 128 Occ=0.000000D+00 E= 4.019450D+00
MO Center= 2.5D-01, -3.5D-03, 6.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.409218 3 C s 43 1.284996 2 C s
54 0.877866 2 C dxy 45 -0.749286 2 C py
57 -0.748477 2 C dyz 10 -0.712345 1 C s
124 -0.711660 7 H pz 134 0.677151 8 H pz
127 0.658390 7 H pz 51 0.607263 2 C dyz
Vector 129 Occ=0.000000D+00 E= 4.051667D+00
MO Center= -5.6D-01, 2.1D-01, -7.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.387120 1 C s 72 -3.290147 3 C s
39 -3.010416 2 C s 68 1.520037 3 C s
129 -1.493699 8 H s 36 -1.331873 2 C px
119 1.246617 7 H s 89 -1.238154 4 H s
7 -1.230301 1 C px 44 1.205345 2 C px
Vector 130 Occ=0.000000D+00 E= 4.115785D+00
MO Center= -1.4D+00, 1.1D-01, 4.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.941970 1 C pz 94 0.889263 4 H pz
97 -0.871766 4 H pz 28 -0.802940 1 C dyz
20 0.582931 1 C dxz 9 -0.576268 1 C pz
26 -0.559338 1 C dxz 22 0.540372 1 C dyz
113 -0.508282 6 H py 117 -0.484778 6 H pz
Vector 131 Occ=0.000000D+00 E= 4.131577D+00
MO Center= -1.3D+00, 6.8D-01, -3.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.580453 2 C s 12 1.232093 1 C py
10 -1.053729 1 C s 106 -0.853429 5 H py
41 -0.840914 2 C py 103 0.844155 5 H py
72 -0.733025 3 C s 27 0.722277 1 C dyy
54 -0.725709 2 C dxy 119 0.714261 7 H s
Vector 132 Occ=0.000000D+00 E= 4.149781D+00
MO Center= -2.5D-01, -1.5D-01, 1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.654040 2 C s 119 3.473427 7 H s
43 -3.248042 2 C s 56 -2.943826 2 C dyy
10 -2.919773 1 C s 14 2.831908 1 C s
35 -2.518499 2 C s 82 1.998856 3 C dxx
54 -1.920631 2 C dxy 64 1.854585 3 C s
Vector 133 Occ=0.000000D+00 E= 4.202386D+00
MO Center= 5.4D-01, -5.0D-01, 9.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.775036 3 C s 39 -3.394852 2 C s
72 -3.190424 3 C s 43 2.891196 2 C s
64 -1.910627 3 C s 70 1.840878 3 C py
10 -1.765637 1 C s 40 -1.654443 2 C px
35 1.510134 2 C s 56 1.449953 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.267499D+00
MO Center= -3.6D-01, 6.6D-01, -9.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.554270 3 C s 39 -3.091563 2 C s
41 2.271368 2 C py 14 1.895618 1 C s
53 1.887078 2 C dxx 72 -1.860276 3 C s
85 -1.601425 3 C dyy 129 1.257473 8 H s
54 -1.248400 2 C dxy 10 1.225205 1 C s
Vector 135 Occ=0.000000D+00 E= 4.443851D+00
MO Center= 5.1D-03, 4.6D-02, -8.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.611125 1 C s 39 3.193892 2 C s
139 2.769808 9 H s 43 -2.533996 2 C s
68 -2.293562 3 C s 119 -2.183447 7 H s
82 -2.106196 3 C dxx 129 1.803614 8 H s
54 1.360276 2 C dxy 64 -1.315997 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643446D+00
MO Center= 7.3D-01, -3.4D-01, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.338253 1 C s 43 -3.721393 2 C s
129 -2.451344 8 H s 53 -2.011608 2 C dxx
85 2.021291 3 C dyy 68 1.936384 3 C s
44 1.921382 2 C px 35 -1.903750 2 C s
139 -1.866592 9 H s 6 1.732686 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913626D+00
MO Center= 6.2D-02, 3.5D-01, -3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.244647 1 C s 53 -2.178188 2 C dxx
10 -1.926512 1 C s 139 -1.902207 9 H s
24 1.742827 1 C dxx 7 1.663834 1 C px
36 1.532156 2 C px 82 1.422492 3 C dxx
64 1.408533 3 C s 29 1.389119 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.058884D+00
MO Center= -8.8D-01, 2.5D-01, -2.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.211027 1 C pz 44 1.110407 2 C px
14 0.979619 1 C s 99 0.887684 5 H s
22 0.858754 1 C dyz 20 -0.796332 1 C dxz
104 0.768954 5 H pz 74 -0.657038 3 C py
72 -0.651352 3 C s 109 -0.624934 6 H s
Vector 139 Occ=0.000000D+00 E= 5.063672D+00
MO Center= -1.8D-01, -2.9D-01, 8.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.479069 1 C s 44 1.459769 2 C px
73 -1.070969 3 C px 66 0.992758 3 C py
130 -0.934098 8 H s 9 -0.803311 1 C pz
43 -0.800141 2 C s 140 0.781173 9 H s
74 -0.773992 3 C py 22 -0.713474 1 C dyz
Vector 140 Occ=0.000000D+00 E= 5.182210D+00
MO Center= 2.5D-01, -1.0D-01, 5.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.142993 2 C s 54 -2.949423 2 C dxy
37 -2.600694 2 C py 72 -2.454160 3 C s
66 -2.376658 3 C py 119 2.325317 7 H s
83 1.768689 3 C dxy 139 -1.708895 9 H s
39 -1.553449 2 C s 65 1.443143 3 C px
Vector 141 Occ=0.000000D+00 E= 5.219469D+00
MO Center= -2.0D-01, -2.8D-02, 9.3D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.597937 2 C dyy 119 -2.144341 7 H s
82 -2.020412 3 C dxx 54 1.832360 2 C dxy
35 1.712707 2 C s 64 -1.440822 3 C s
72 1.374971 3 C s 45 1.353818 2 C py
8 1.292251 1 C py 43 -1.213856 2 C s
Vector 142 Occ=0.000000D+00 E= 8.655153D+00
MO Center= 7.0D-01, -2.1D-01, 8.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.383659 2 C s 64 -5.377581 3 C s
39 -4.753737 2 C s 35 -4.431568 2 C s
68 -3.489092 3 C s 14 -2.784142 1 C s
72 -2.400111 3 C s 76 2.296642 3 C dxx
79 2.267335 3 C dyy 81 2.272628 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812637D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.152834 1 C s 6 6.672151 1 C s
21 -3.166209 1 C dyy 23 -3.176506 1 C dzz
18 -3.132648 1 C dxx 27 -2.498854 1 C dyy
24 -2.394430 1 C dxx 29 -2.399779 1 C dzz
43 -2.250344 2 C s 14 1.857455 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948866D+00
MO Center= 6.3D-01, -1.6D-01, 7.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761544 2 C s 68 -5.903351 3 C s
35 4.407325 2 C s 64 -4.262320 3 C s
43 -3.785532 2 C s 72 3.794185 3 C s
50 -2.317885 2 C dyy 52 -2.307290 2 C dzz
47 -2.273231 2 C dxx 79 2.193635 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465557D+01
MO Center= 6.9D-01, -2.7D-01, 8.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.224156 2 C s 64 -5.101036 3 C s
39 -4.992313 2 C s 68 -4.789974 3 C s
35 -3.394974 2 C s 14 -3.346869 1 C s
60 3.347068 3 C s 31 2.806445 2 C s
72 -2.219557 3 C s 79 2.013081 3 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532386D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.663744 1 C s 6 5.673256 1 C s
2 -4.376020 1 C s 39 -3.654887 2 C s
27 -2.762845 1 C dyy 23 -2.686589 1 C dzz
21 -2.668840 1 C dyy 18 -2.625787 1 C dxx
24 -2.609781 1 C dxx 29 -2.575051 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561850D+01
MO Center= 5.9D-01, -1.2D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.795727 2 C s 68 -6.668240 3 C s
43 -5.538338 2 C s 72 4.919900 3 C s
35 4.167273 2 C s 64 -3.638787 3 C s
31 -3.348527 2 C s 60 3.006687 3 C s
53 -2.496383 2 C dxx 58 -2.260240 2 C dzz
center of mass
--------------
x = 0.05156301 y = -0.00230577 z = 0.00581873
moments of inertia (a.u.)
------------------
69.473591341519 59.527574539862 -19.466323327617
59.527574539862 165.238720135366 9.802768971592
-19.466323327617 9.802768971592 218.196118416150
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.135584 -0.067792 -0.067792 -0.000000
1 0 1 0 0.088918 0.044459 0.044459 0.000000
1 0 0 1 -0.021010 -0.010505 -0.010505 0.000000
2 2 0 0 -14.578588 -57.999802 -57.999802 101.421016
2 1 1 0 0.030951 17.754182 17.754182 -35.477412
2 1 0 1 0.199813 -6.024159 -6.024159 12.248131
2 0 2 0 -14.271220 -28.820113 -28.820113 43.369005
2 0 1 1 -0.114712 3.014805 3.014805 -6.144321
2 0 0 2 -16.358614 -11.798178 -11.798178 7.237742
Task times cpu: 17.5s wall: 17.9s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17398388 0.38237508 -0.14271067
2 C 6.0000 0.31642113 0.35241408 0.00649133
3 C 6.0000 1.05026713 -0.74372892 0.15809233
4 H 1.0000 -1.59219188 -0.62676392 -0.13937767
5 H 1.0000 -1.45992388 0.83617708 -1.09515667
6 H 1.0000 -1.64494188 0.95114508 0.65865333
7 H 1.0000 0.81589813 1.31659208 -0.00432567
8 H 1.0000 0.60048413 -1.72911292 0.17739333
9 H 1.0000 2.12444913 -0.69439892 0.27157533
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8691567091
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81269
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32890
19 Bend 5 1 6 108.12101
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -1.58222
24 Torsion 3 2 1 5 -120.00218
25 Torsion 3 2 1 6 119.48326
26 Torsion 4 1 2 7 178.97582
27 Torsion 5 1 2 7 60.55585
28 Torsion 6 1 2 7 -59.95871
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17398388 0.38237508 -0.14271067
C 0.31642113 0.35241408 0.00649133
C 1.05026713 -0.74372892 0.15809233
H -1.59219188 -0.62676392 -0.13937767
H -1.45992388 0.83617708 -1.09515667
H -1.64494188 0.95114508 0.65865333
H 0.81589813 1.31659208 -0.00432567
H 0.60048413 -1.72911292 0.17739333
H 2.12444913 -0.69439892 0.27157533
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 852.1
Time prior to 1st pass: 852.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9514616061 -1.89D+02 4.05D-04 8.15D-03 856.3
d= 0,ls=0.0,diis 2 -117.9529605981 -1.50D-03 5.35D-05 5.32D-05 860.5
d= 0,ls=0.0,diis 3 -117.9529759030 -1.53D-05 1.00D-05 1.14D-06 864.7
d= 0,ls=0.0,diis 4 -117.9529757485 1.54D-07 5.21D-06 2.56D-06 868.9
Total DFT energy = -117.952975748519
One electron energy = -297.152033879293
Coulomb energy = 126.838427981853
Exchange-Corr. energy = -18.508526560137
Nuclear repulsion energy = 70.869156709059
Numeric. integr. density = 23.999996302360
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017925D+01
MO Center= 3.2D-01, 3.5D-01, 6.6D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564832 2 C s 31 0.452870 2 C s
39 0.068638 2 C s 43 -0.058265 2 C s
72 0.036124 3 C s 35 0.029912 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016960D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452962 1 C s
10 0.059258 1 C s 6 0.035819 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016326D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564848 3 C s 60 0.452960 3 C s
68 0.057762 3 C s 64 0.036781 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911294D-01
MO Center= 8.1D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343748 2 C s 64 0.256564 3 C s
6 0.252430 1 C s 39 0.140184 2 C s
31 -0.128658 2 C s 68 0.098095 3 C s
60 -0.096750 3 C s 2 -0.093395 1 C s
30 -0.086644 2 C s 10 0.079451 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897892D-01
MO Center= -2.6D-01, 1.1D-02, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342454 1 C s 64 -0.306781 3 C s
10 0.148572 1 C s 2 -0.126219 1 C s
68 -0.118692 3 C s 36 -0.111967 2 C px
60 0.110412 3 C s 1 -0.084211 1 C s
99 0.082739 5 H s 109 0.082880 6 H s
Vector 6 Occ=2.000000D+00 E=-5.580160D-01
MO Center= 3.8D-01, -7.9D-02, 4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300942 2 C s 64 -0.232579 3 C s
119 0.140502 7 H s 39 0.132786 2 C s
6 -0.129131 1 C s 129 -0.116707 8 H s
66 0.114948 3 C py 118 0.114507 7 H s
68 -0.110532 3 C s 31 -0.101735 2 C s
Vector 7 Occ=2.000000D+00 E=-4.711891D-01
MO Center= 4.7D-01, -7.4D-02, 5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205939 3 C px 139 0.172853 9 H s
37 0.159360 2 C py 61 0.152142 3 C px
138 0.125986 9 H s 8 0.123175 1 C py
119 0.122493 7 H s 33 0.117831 2 C py
69 0.098478 3 C px 7 -0.093084 1 C px
Vector 8 Occ=2.000000D+00 E=-4.265488D-01
MO Center= 3.0D-02, -3.8D-01, 2.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.226329 3 C py 129 -0.181271 8 H s
36 0.176133 2 C px 62 0.166442 3 C py
7 -0.157984 1 C px 89 0.129853 4 H s
37 -0.124807 2 C py 128 -0.124820 8 H s
32 0.123502 2 C px 70 0.117884 3 C py
Vector 9 Occ=2.000000D+00 E=-4.194799D-01
MO Center= -1.2D+00, 5.6D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274388 1 C pz 109 0.199044 6 H s
5 0.195903 1 C pz 99 -0.192210 5 H s
13 0.163797 1 C pz 108 0.140599 6 H s
98 -0.135062 5 H s 38 0.107375 2 C pz
110 0.089604 6 H s 100 -0.086462 5 H s
Vector 10 Occ=2.000000D+00 E=-3.750078D-01
MO Center= -5.8D-01, 1.0D-01, -8.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.228331 1 C py 89 -0.183800 4 H s
4 0.164481 1 C py 12 0.151505 1 C py
65 -0.152181 3 C px 99 0.130401 5 H s
37 -0.126990 2 C py 88 -0.125749 4 H s
139 -0.118023 9 H s 109 0.116757 6 H s
Vector 11 Occ=2.000000D+00 E=-3.500604D-01
MO Center= 3.4D-01, -5.2D-02, 3.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.177243 1 C px 119 -0.176897 7 H s
36 -0.170264 2 C px 129 -0.145301 8 H s
139 0.136427 9 H s 118 -0.131113 7 H s
37 -0.128547 2 C py 3 0.122628 1 C px
65 0.121074 3 C px 32 -0.116850 2 C px
Vector 12 Occ=2.000000D+00 E=-2.634933D-01
MO Center= 5.3D-01, -1.7D-01, 6.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274163 3 C pz 38 0.253438 2 C pz
71 0.235433 3 C pz 42 0.210595 2 C pz
63 0.183085 3 C pz 34 0.167875 2 C pz
99 0.094426 5 H s 109 -0.092422 6 H s
100 0.078602 5 H s 9 -0.077340 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.627492D-03
MO Center= -6.1D-01, 5.0D-01, -9.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.169189 1 C s 43 -3.729625 2 C s
72 2.478400 3 C s 44 1.835904 2 C px
121 -1.653217 7 H s 45 1.300872 2 C py
101 -1.038883 5 H s 131 -1.034809 8 H s
111 -1.006622 6 H s 91 -1.000197 4 H s
Vector 14 Occ=0.000000D+00 E= 6.992249D-04
MO Center= 5.7D-01, -3.2D-01, 7.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.860546 2 C pz 75 -0.806961 3 C pz
101 0.460075 5 H s 111 -0.456551 6 H s
42 0.426709 2 C pz 71 -0.357096 3 C pz
38 0.276003 2 C pz 67 -0.225169 3 C pz
34 0.184778 2 C pz 63 -0.152395 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.551220D-02
MO Center= 4.9D-01, 3.1D-01, 2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.040272 1 C s 121 2.230892 7 H s
43 -1.839825 2 C s 141 1.803291 9 H s
91 -1.649622 4 H s 72 -1.620211 3 C s
45 -0.839549 2 C py 73 -0.637490 3 C px
101 -0.635178 5 H s 111 -0.622941 6 H s
Vector 16 Occ=0.000000D+00 E= 1.748393D-02
MO Center= 4.9D-01, -1.1D+00, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.033157 3 C s 43 -4.348711 2 C s
131 -2.547675 8 H s 141 -1.157027 9 H s
111 1.016933 6 H s 121 1.019305 7 H s
101 1.004447 5 H s 73 -0.531485 3 C px
45 0.489230 2 C py 15 0.478432 1 C px
Vector 17 Occ=0.000000D+00 E= 3.483768D-02
MO Center= -1.3D+00, 1.5D+00, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -3.512242 6 H s 101 3.424697 5 H s
17 1.618409 1 C pz 46 -0.490956 2 C pz
72 -0.262376 3 C s 43 0.255558 2 C s
15 -0.172889 1 C px 16 0.172882 1 C py
45 -0.163432 2 C py 71 0.152363 3 C pz
Vector 18 Occ=0.000000D+00 E= 4.486411D-02
MO Center= 7.3D-01, -8.4D-02, 7.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.697957 9 H s 121 5.353720 7 H s
131 4.347949 8 H s 73 3.841642 3 C px
45 -3.160034 2 C py 44 -2.865377 2 C px
74 2.242797 3 C py 43 -2.001588 2 C s
101 -1.531144 5 H s 111 -1.482149 6 H s
Vector 19 Occ=0.000000D+00 E= 5.592375D-02
MO Center= -9.4D-01, -1.1D+00, -5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.631870 4 H s 131 -4.089015 8 H s
72 -4.027380 3 C s 43 3.583903 2 C s
141 2.197303 9 H s 101 -2.154551 5 H s
16 2.106215 1 C py 111 -2.093628 6 H s
74 -1.837618 3 C py 45 -1.771702 2 C py
Vector 20 Occ=0.000000D+00 E= 7.814899D-02
MO Center= -4.5D-01, 1.5D-01, -4.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.224140 2 C s 72 -11.326411 3 C s
14 -7.765299 1 C s 45 -5.004875 2 C py
121 4.447113 7 H s 15 -3.313360 1 C px
16 3.086294 1 C py 73 2.701175 3 C px
44 -2.533945 2 C px 91 2.037649 4 H s
Vector 21 Occ=0.000000D+00 E= 8.765469D-02
MO Center= 6.4D-01, -4.2D-01, 8.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 1.551152 5 H s 111 -1.556826 6 H s
75 1.076730 3 C pz 71 -0.492813 3 C pz
17 0.419314 1 C pz 46 0.260151 2 C pz
100 0.185966 5 H s 110 -0.185505 6 H s
67 -0.150187 3 C pz 63 -0.123690 3 C pz
Vector 22 Occ=0.000000D+00 E= 9.349591D-02
MO Center= -7.9D-01, -1.8D-01, -7.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.887714 1 C pz 46 -2.547122 2 C pz
101 2.241170 5 H s 111 -2.166141 6 H s
14 -1.511795 1 C s 43 1.517032 2 C s
100 1.255377 5 H s 110 -1.167376 6 H s
15 -0.943005 1 C px 75 0.759521 3 C pz
Vector 23 Occ=0.000000D+00 E= 9.855533D-02
MO Center= -3.7D-01, 1.1D+00, -8.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.215079 2 C s 14 -17.769534 1 C s
72 -12.150972 3 C s 45 -6.016582 2 C py
73 5.942293 3 C px 44 -5.613025 2 C px
121 5.376045 7 H s 15 -5.197050 1 C px
141 -4.764191 9 H s 131 3.713969 8 H s
Vector 24 Occ=0.000000D+00 E= 1.115704D-01
MO Center= 6.2D-01, -1.5D-01, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.566128 2 C s 14 -11.688059 1 C s
44 -5.656887 2 C px 72 -5.179127 3 C s
73 4.607988 3 C px 74 -2.689525 3 C py
91 2.429951 4 H s 121 2.396356 7 H s
45 -2.122844 2 C py 141 -2.019856 9 H s
Vector 25 Occ=0.000000D+00 E= 1.218798D-01
MO Center= -8.6D-01, 5.0D-01, -1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.572437 1 C s 72 4.519887 3 C s
43 -4.101687 2 C s 91 -3.660794 4 H s
44 3.511307 2 C px 45 2.804852 2 C py
101 -2.608346 5 H s 111 -2.456205 6 H s
141 -2.257096 9 H s 121 -2.225306 7 H s
Vector 26 Occ=0.000000D+00 E= 1.375329D-01
MO Center= 2.7D-01, 1.8D-02, 3.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.678657 1 C s 72 -15.661654 3 C s
44 12.345880 2 C px 15 6.997501 1 C px
74 -6.414243 3 C py 121 -4.804279 7 H s
16 -2.628667 1 C py 111 2.636633 6 H s
131 -2.471243 8 H s 101 2.439742 5 H s
Vector 27 Occ=0.000000D+00 E= 1.382201D-01
MO Center= 2.4D-01, -1.3D-01, 2.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.976165 1 C s 43 -6.810619 2 C s
72 -5.527609 3 C s 44 4.979962 2 C px
131 -4.431491 8 H s 74 -4.298195 3 C py
91 -3.668851 4 H s 121 3.680384 7 H s
141 2.329316 9 H s 15 2.228694 1 C px
Vector 28 Occ=0.000000D+00 E= 1.454038D-01
MO Center= -1.9D-01, 1.4D-01, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -4.648961 6 H s 101 4.541926 5 H s
17 2.896832 1 C pz 46 2.137791 2 C pz
75 -2.041857 3 C pz 72 -0.883962 3 C s
131 0.657738 8 H s 44 -0.559736 2 C px
42 -0.553428 2 C pz 91 -0.509356 4 H s
Vector 29 Occ=0.000000D+00 E= 1.457544D-01
MO Center= 9.0D-01, -1.6D+00, 8.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.176786 3 C s 43 -6.932119 2 C s
131 -6.946059 8 H s 91 4.142408 4 H s
44 3.571374 2 C px 68 -3.242748 3 C s
74 -2.904741 3 C py 141 -2.617187 9 H s
15 2.417950 1 C px 14 1.511518 1 C s
Vector 30 Occ=0.000000D+00 E= 1.597518D-01
MO Center= 7.6D-01, 3.1D-01, 5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.900759 2 C py 72 10.604344 3 C s
73 -9.769050 3 C px 121 -9.613386 7 H s
141 9.106411 9 H s 14 -9.010916 1 C s
131 -5.985780 8 H s 43 4.416947 2 C s
15 -3.301809 1 C px 16 -2.936967 1 C py
Vector 31 Occ=0.000000D+00 E= 1.671232D-01
MO Center= -5.1D-01, 4.1D-02, -4.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.387934 3 C s 43 -38.922793 2 C s
45 17.352169 2 C py 44 -16.266024 2 C px
74 14.566881 3 C py 14 -12.300472 1 C s
91 -10.952992 4 H s 16 -8.427083 1 C py
131 7.628211 8 H s 15 -4.683640 1 C px
Vector 32 Occ=0.000000D+00 E= 1.885235D-01
MO Center= -1.2D+00, 1.0D+00, -2.7D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.875791 3 C s 101 2.744806 5 H s
43 2.627134 2 C s 111 -2.548741 6 H s
100 -2.421420 5 H s 110 2.309383 6 H s
13 -1.923088 1 C pz 17 1.186074 1 C pz
46 -1.056852 2 C pz 75 1.029792 3 C pz
Vector 33 Occ=0.000000D+00 E= 1.960499D-01
MO Center= 1.6D-01, -2.6D-01, 7.3D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.028300 3 C s 43 -18.031767 2 C s
14 -7.816205 1 C s 73 -6.930673 3 C px
44 -6.183230 2 C px 45 5.309575 2 C py
141 4.315881 9 H s 74 3.204429 3 C py
131 -3.136742 8 H s 15 -2.490622 1 C px
Vector 34 Occ=0.000000D+00 E= 2.080810D-01
MO Center= 1.6D-01, -2.6D-01, 3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.906235 1 C s 43 -26.618634 2 C s
44 16.739578 2 C px 15 10.263682 1 C px
74 -5.553182 3 C py 131 -4.137399 8 H s
72 -4.054503 3 C s 68 3.868219 3 C s
130 -3.546393 8 H s 45 -2.087699 2 C py
Vector 35 Occ=0.000000D+00 E= 2.244171D-01
MO Center= 3.6D-01, 1.4D-02, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.609062 2 C s 72 -58.521671 3 C s
45 -20.807231 2 C py 14 -19.356848 1 C s
74 -11.032163 3 C py 73 6.593279 3 C px
121 6.596365 7 H s 16 6.045698 1 C py
39 -4.470014 2 C s 15 -4.269449 1 C px
Vector 36 Occ=0.000000D+00 E= 2.613643D-01
MO Center= -3.4D-02, 2.5D-01, -2.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.304176 1 C s 44 15.210273 2 C px
72 -11.083709 3 C s 74 -6.909233 3 C py
121 -6.790902 7 H s 15 6.373924 1 C px
73 -6.374489 3 C px 141 5.830981 9 H s
131 -5.796724 8 H s 43 -5.054513 2 C s
Vector 37 Occ=0.000000D+00 E= 2.915058D-01
MO Center= -1.2D+00, 2.4D-01, -1.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.138963 1 C s 72 -22.053048 3 C s
45 -8.464934 2 C py 10 7.736006 1 C s
73 6.993756 3 C px 100 -5.302821 5 H s
110 -5.176880 6 H s 39 -5.131037 2 C s
90 -4.599244 4 H s 44 4.398479 2 C px
Vector 38 Occ=0.000000D+00 E= 3.504638D-01
MO Center= 3.4D-01, -1.8D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.372368 2 C s 14 -19.285429 1 C s
72 -16.626581 3 C s 45 -13.735218 2 C py
73 13.341511 3 C px 44 -12.258573 2 C px
121 8.897124 7 H s 141 -7.279382 9 H s
131 6.951164 8 H s 10 -5.610423 1 C s
Vector 39 Occ=0.000000D+00 E= 3.767803D-01
MO Center= 2.6D-01, -2.6D-01, 3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.006062 3 C s 68 8.639261 3 C s
39 -7.431925 2 C s 14 5.694843 1 C s
44 5.177634 2 C px 43 4.384608 2 C s
74 -4.403399 3 C py 41 3.869287 2 C py
70 3.872126 3 C py 45 -2.940664 2 C py
Vector 40 Occ=0.000000D+00 E= 4.057892D-01
MO Center= 2.8D-01, -1.6D-01, 4.5D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.263449 2 C s 68 -6.568319 3 C s
14 -6.324469 1 C s 72 -5.124397 3 C s
45 -3.894470 2 C py 44 -2.882478 2 C px
15 -2.563009 1 C px 121 2.225825 7 H s
64 2.181058 3 C s 10 1.922215 1 C s
Vector 41 Occ=0.000000D+00 E= 4.373555D-01
MO Center= -1.3D+00, 1.0D-01, -4.2D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.829389 1 C pz 43 2.680380 2 C s
100 2.364854 5 H s 14 -1.853344 1 C s
110 -1.650620 6 H s 101 1.583844 5 H s
111 -1.478982 6 H s 99 -1.285219 5 H s
72 -1.171506 3 C s 13 -1.062847 1 C pz
Vector 42 Occ=0.000000D+00 E= 4.382683D-01
MO Center= -1.3D-01, 1.7D-01, -8.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.577055 2 C s 14 -12.931896 1 C s
72 -8.235424 3 C s 10 -5.734053 1 C s
39 -4.905484 2 C s 74 -4.188215 3 C py
141 3.559575 9 H s 131 -3.385160 8 H s
130 -2.852167 8 H s 73 -2.676678 3 C px
Vector 43 Occ=0.000000D+00 E= 4.588329D-01
MO Center= 8.2D-01, 2.4D-01, 7.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.169541 1 C s 39 -6.640235 2 C s
121 -3.564245 7 H s 120 -3.464222 7 H s
44 3.050048 2 C px 72 2.968138 3 C s
10 2.803204 1 C s 45 2.699119 2 C py
43 2.609087 2 C s 140 -2.062018 9 H s
Vector 44 Occ=0.000000D+00 E= 4.753617D-01
MO Center= -8.6D-01, 2.4D-01, -1.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.492038 3 C s 43 10.903999 2 C s
45 -7.286692 2 C py 16 5.272795 1 C py
91 4.939374 4 H s 68 -4.714378 3 C s
74 -4.641065 3 C py 44 4.355967 2 C px
131 -4.066875 8 H s 10 -4.012745 1 C s
Vector 45 Occ=0.000000D+00 E= 5.045828D-01
MO Center= -5.8D-01, 3.4D-01, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.883297 1 C pz 43 1.623645 2 C s
72 -1.494818 3 C s 100 1.240885 5 H s
110 -1.043498 6 H s 17 -1.011321 1 C pz
101 -0.999860 5 H s 42 -0.948969 2 C pz
46 0.917643 2 C pz 10 -0.829069 1 C s
Vector 46 Occ=0.000000D+00 E= 5.097640D-01
MO Center= 2.3D-01, -1.2D-01, 8.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.598283 1 C s 43 -13.274660 2 C s
72 10.980503 3 C s 39 -5.410708 2 C s
14 5.226397 1 C s 6 -4.288308 1 C s
130 -2.841907 8 H s 27 -2.347275 1 C dyy
120 2.354839 7 H s 29 -2.236745 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.281684D-01
MO Center= 5.5D-01, -1.4D-01, 3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.042173 1 C pz 17 -0.760090 1 C pz
101 -0.743915 5 H s 100 0.707520 5 H s
111 0.621683 6 H s 84 -0.586582 3 C dxz
46 0.574923 2 C pz 110 -0.506170 6 H s
42 -0.499098 2 C pz 14 -0.475439 1 C s
Vector 48 Occ=0.000000D+00 E= 5.393145D-01
MO Center= 2.6D-01, -5.8D-01, 6.4D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.326748 3 C s 68 -11.449644 3 C s
39 9.122154 2 C s 43 -8.182039 2 C s
10 -4.655218 1 C s 44 -3.591610 2 C px
64 3.605832 3 C s 14 -3.404949 1 C s
35 -3.052462 2 C s 121 2.639658 7 H s
Vector 49 Occ=0.000000D+00 E= 5.529676D-01
MO Center= 6.1D-01, 6.1D-03, 7.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.019957 2 C s 72 -12.976441 3 C s
10 7.107507 1 C s 68 -6.127504 3 C s
14 -3.837136 1 C s 39 -3.689555 2 C s
45 -3.667448 2 C py 140 3.662102 9 H s
74 -2.756207 3 C py 6 -2.360505 1 C s
Vector 50 Occ=0.000000D+00 E= 5.601540D-01
MO Center= -6.1D-03, -1.8D-01, 2.7D-03, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.296993 1 C pz 101 -1.975976 5 H s
111 1.915182 6 H s 100 1.770978 5 H s
110 -1.769529 6 H s 71 1.317348 3 C pz
17 -0.960886 1 C pz 67 -0.668511 3 C pz
75 -0.651848 3 C pz 28 0.607021 1 C dyz
Vector 51 Occ=0.000000D+00 E= 5.625864D-01
MO Center= -6.7D-01, 6.2D-01, -8.6D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.759395 1 C s 44 8.010534 2 C px
72 -7.779554 3 C s 10 5.434084 1 C s
39 4.442137 2 C s 68 4.365767 3 C s
43 -4.133754 2 C s 15 4.015296 1 C px
74 -3.297271 3 C py 110 -2.573387 6 H s
Vector 52 Occ=0.000000D+00 E= 5.863736D-01
MO Center= -5.9D-01, -5.7D-01, -3.1D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.728698 2 C s 72 -15.803137 3 C s
10 -10.329143 1 C s 14 -5.833252 1 C s
45 -5.858474 2 C py 68 5.011714 3 C s
90 4.488384 4 H s 39 -4.024000 2 C s
6 2.876921 1 C s 131 2.544375 8 H s
Vector 53 Occ=0.000000D+00 E= 5.996065D-01
MO Center= -4.2D-02, 1.8D-01, -3.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.206131 5 H s 13 2.154468 1 C pz
111 2.086215 6 H s 71 -1.366721 3 C pz
42 1.334320 2 C pz 17 -1.220477 1 C pz
46 -1.209804 2 C pz 43 1.131027 2 C s
110 -1.114639 6 H s 75 1.103064 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.073059D-01
MO Center= -2.2D-01, 1.6D-01, -3.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.589635 2 C s 72 -19.182731 3 C s
39 -15.640634 2 C s 10 11.089631 1 C s
45 -5.929215 2 C py 68 3.903599 3 C s
35 3.874821 2 C s 14 -3.803391 1 C s
11 3.444179 1 C px 15 -3.420865 1 C px
Vector 55 Occ=0.000000D+00 E= 6.404482D-01
MO Center= 4.8D-01, 5.9D-02, 4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.863924 1 C pz 110 -1.177758 6 H s
42 -1.105997 2 C pz 100 1.067061 5 H s
46 0.583449 2 C pz 71 0.464022 3 C pz
99 0.455596 5 H s 109 -0.454653 6 H s
75 -0.440643 3 C pz 147 0.436538 9 H pz
Vector 56 Occ=0.000000D+00 E= 6.755401D-01
MO Center= 5.0D-01, -9.6D-02, 4.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.278640 2 C pz 13 1.266172 1 C pz
28 0.686452 1 C dyz 46 0.607894 2 C pz
109 -0.591807 6 H s 99 0.587351 5 H s
127 0.529992 7 H pz 57 0.470080 2 C dyz
38 0.430687 2 C pz 110 -0.410867 6 H s
Vector 57 Occ=0.000000D+00 E= 6.880111D-01
MO Center= 8.3D-01, -2.5D-01, 1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.367262 1 C s 43 -16.292148 2 C s
44 11.202511 2 C px 73 -9.145947 3 C px
45 8.848425 2 C py 72 8.334562 3 C s
120 -6.495598 7 H s 121 -5.942614 7 H s
130 -5.824398 8 H s 131 -4.567775 8 H s
Vector 58 Occ=0.000000D+00 E= 7.050045D-01
MO Center= -8.8D-01, 2.2D-01, -1.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.290260 1 C s 10 -9.999957 1 C s
43 -8.288523 2 C s 72 -8.238931 3 C s
44 5.140193 2 C px 15 4.604013 1 C px
40 -4.497299 2 C px 11 -4.022134 1 C px
39 3.814391 2 C s 45 -3.768239 2 C py
Vector 59 Occ=0.000000D+00 E= 7.249163D-01
MO Center= 7.2D-01, -2.0D-01, 8.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.874235 3 C s 43 22.839023 2 C s
39 -15.764710 2 C s 68 15.574046 3 C s
45 -7.663844 2 C py 74 -6.882724 3 C py
41 6.745868 2 C py 70 6.624470 3 C py
44 5.853883 2 C px 40 -5.279676 2 C px
Vector 60 Occ=0.000000D+00 E= 7.807391D-01
MO Center= -1.8D-01, 3.7D-01, -5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.379730 1 C s 72 -4.534577 3 C s
41 3.956763 2 C py 43 -3.429713 2 C s
45 -2.988588 2 C py 68 2.956046 3 C s
119 -2.348206 7 H s 12 -2.110425 1 C py
121 1.897967 7 H s 39 1.881859 2 C s
Vector 61 Occ=0.000000D+00 E= 8.018440D-01
MO Center= 2.8D-01, -2.6D-01, 4.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.714036 2 C s 10 -5.151932 1 C s
69 4.259570 3 C px 72 3.967639 3 C s
43 -3.927262 2 C s 40 -3.898693 2 C px
68 -3.794569 3 C s 41 -3.533041 2 C py
73 -2.875789 3 C px 45 2.284247 2 C py
Vector 62 Occ=0.000000D+00 E= 8.578406D-01
MO Center= -1.4D+00, 3.8D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
106 -0.685830 5 H py 97 0.678785 4 H pz
116 0.659771 6 H py 42 -0.417906 2 C pz
117 -0.393034 6 H pz 86 0.375852 3 C dyz
84 -0.324043 3 C dxz 107 -0.310958 5 H pz
71 0.229630 3 C pz 13 0.211430 1 C pz
Vector 63 Occ=0.000000D+00 E= 9.139189D-01
MO Center= 1.0D+00, -9.5D-01, 1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.210404 1 C s 69 3.722102 3 C px
40 -3.689746 2 C px 43 -3.442790 2 C s
44 2.916671 2 C px 70 2.233240 3 C py
72 -1.914274 3 C s 39 1.809100 2 C s
139 -1.811040 9 H s 11 -1.542581 1 C px
Vector 64 Occ=0.000000D+00 E= 9.325890D-01
MO Center= 1.2D-01, 9.6D-02, 8.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.257160 2 C pz 10 1.143784 1 C s
71 -1.124611 3 C pz 86 -0.897028 3 C dyz
147 0.827948 9 H pz 72 0.645320 3 C s
39 -0.631356 2 C s 57 -0.597451 2 C dyz
55 -0.553210 2 C dxz 17 0.544579 1 C pz
Vector 65 Occ=0.000000D+00 E= 9.410598D-01
MO Center= 2.9D-01, -3.0D-02, 2.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.541273 1 C s 72 6.337359 3 C s
40 5.727120 2 C px 39 -5.216438 2 C s
45 3.167327 2 C py 11 3.141118 1 C px
14 -2.017489 1 C s 120 -1.790383 7 H s
43 -1.556043 2 C s 69 -1.521811 3 C px
Vector 66 Occ=0.000000D+00 E= 1.005478D+00
MO Center= 2.6D-01, -3.1D-01, 4.9D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.410409 1 C dyz 109 -1.015012 6 H s
99 0.962440 5 H s 137 -0.879627 8 H pz
71 0.871034 3 C pz 13 0.825936 1 C pz
26 -0.776110 1 C dxz 86 -0.739292 3 C dyz
147 -0.725085 9 H pz 57 0.662971 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.012999D+00
MO Center= 4.6D-01, 1.2D-01, 3.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.690950 2 C pz 71 -1.237358 3 C pz
127 -1.187311 7 H pz 137 0.873895 8 H pz
13 -0.802276 1 C pz 84 0.613602 3 C dxz
26 -0.576050 1 C dxz 28 0.426181 1 C dyz
100 -0.426053 5 H s 110 0.422937 6 H s
Vector 68 Occ=0.000000D+00 E= 1.055588D+00
MO Center= -6.4D-02, -1.8D-02, -1.1D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.161741 2 C s 10 -8.249866 1 C s
41 -4.487074 2 C py 35 -3.761807 2 C s
43 -2.880632 2 C s 6 2.667065 1 C s
68 -2.595867 3 C s 58 -2.405575 2 C dzz
72 2.203002 3 C s 27 2.159200 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.098588D+00
MO Center= -7.4D-01, 1.9D-02, -8.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.321920 2 C s 72 -6.638328 3 C s
14 -4.245593 1 C s 39 -3.980922 2 C s
45 -3.922834 2 C py 12 -3.424399 1 C py
68 -2.558299 3 C s 16 2.479439 1 C py
41 2.295366 2 C py 91 2.260139 4 H s
Vector 70 Occ=0.000000D+00 E= 1.106023D+00
MO Center= -2.4D-01, -1.7D-01, -1.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.712569 1 C pz 109 -1.813611 6 H s
99 1.786310 5 H s 28 1.530678 1 C dyz
86 1.507090 3 C dyz 42 -1.402357 2 C pz
84 -1.315512 3 C dxz 17 -1.112448 1 C pz
26 -0.878968 1 C dxz 111 0.748972 6 H s
Vector 71 Occ=0.000000D+00 E= 1.135704D+00
MO Center= 2.8D-02, -2.2D-01, 2.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.483858 1 C s 43 -5.841202 2 C s
68 4.387268 3 C s 40 -3.704207 2 C px
70 3.718593 3 C py 41 2.842188 2 C py
44 2.806257 2 C px 35 -2.402730 2 C s
12 -2.256481 1 C py 15 1.858678 1 C px
Vector 72 Occ=0.000000D+00 E= 1.163079D+00
MO Center= -3.2D-01, -8.1D-02, 1.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.813345 1 C pz 84 1.528092 3 C dxz
26 1.318467 1 C dxz 55 1.017361 2 C dxz
100 0.981331 5 H s 42 -0.911328 2 C pz
110 -0.893731 6 H s 147 -0.774718 9 H pz
97 -0.770339 4 H pz 101 -0.726572 5 H s
Vector 73 Occ=0.000000D+00 E= 1.176540D+00
MO Center= -8.4D-01, 2.3D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.725503 2 C s 72 -5.126896 3 C s
10 -4.889414 1 C s 11 -3.976357 1 C px
35 2.748222 2 C s 64 -2.519896 3 C s
56 2.396165 2 C dyy 14 -1.882019 1 C s
41 -1.851309 2 C py 85 -1.749755 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.197130D+00
MO Center= -3.3D-01, 1.4D-01, -5.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.756389 1 C s 68 4.086893 3 C s
39 -3.513842 2 C s 12 -2.866549 1 C py
45 2.212478 2 C py 72 2.095188 3 C s
64 -2.032122 3 C s 120 -1.878575 7 H s
82 -1.854231 3 C dxx 43 -1.797334 2 C s
Vector 75 Occ=0.000000D+00 E= 1.243786D+00
MO Center= -2.4D-01, 9.7D-02, -1.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.038121 3 C s 86 -1.956790 3 C dyz
13 1.659487 1 C pz 64 -1.513685 3 C s
26 -1.409839 1 C dxz 55 1.389053 2 C dxz
57 -1.370581 2 C dyz 109 -1.222228 6 H s
39 -1.211049 2 C s 10 -1.138831 1 C s
Vector 76 Occ=0.000000D+00 E= 1.246639D+00
MO Center= 2.4D-01, 4.7D-02, 1.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.771440 3 C s 39 -4.125317 2 C s
64 -3.986514 3 C s 69 -3.102674 3 C px
85 -2.689156 3 C dyy 87 -2.630268 3 C dzz
82 -2.485786 3 C dxx 41 2.419798 2 C py
29 1.951134 1 C dzz 70 1.767999 3 C py
Vector 77 Occ=0.000000D+00 E= 1.297535D+00
MO Center= 4.2D-01, -4.3D-02, 4.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.769181 3 C s 72 -5.503049 3 C s
39 -5.152413 2 C s 43 4.578559 2 C s
10 -3.376394 1 C s 11 -2.718274 1 C px
70 2.472120 3 C py 35 2.235921 2 C s
53 2.002721 2 C dxx 73 1.941660 3 C px
Vector 78 Occ=0.000000D+00 E= 1.300868D+00
MO Center= -4.4D-01, 6.8D-01, -9.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.017616 1 C s 68 -8.738367 3 C s
72 8.762354 3 C s 40 7.824857 2 C px
43 -6.500240 2 C s 70 -2.974557 3 C py
41 -2.878194 2 C py 11 2.815843 1 C px
45 2.402512 2 C py 44 -2.200839 2 C px
Vector 79 Occ=0.000000D+00 E= 1.386004D+00
MO Center= -4.2D-03, 1.7D-02, -9.2D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.334610 2 C s 43 -17.930356 2 C s
72 13.761780 3 C s 68 -8.119340 3 C s
41 -4.345956 2 C py 35 -4.152259 2 C s
58 -3.707872 2 C dzz 45 3.333283 2 C py
56 -3.034473 2 C dyy 74 2.947311 3 C py
Vector 80 Occ=0.000000D+00 E= 1.392195D+00
MO Center= -5.2D-01, 4.8D-01, -1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.618244 1 C pz 57 1.864405 2 C dyz
100 1.772251 5 H s 110 -1.763297 6 H s
109 -1.621980 6 H s 84 -1.584216 3 C dxz
99 1.551820 5 H s 9 1.390949 1 C pz
107 1.069263 5 H pz 55 1.040797 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412258D+00
MO Center= -4.6D-01, 1.8D-01, -3.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.355443 3 C s 43 -4.490878 2 C s
10 -3.197446 1 C s 89 -2.936174 4 H s
27 2.787418 1 C dyy 44 -2.761229 2 C px
6 2.455910 1 C s 74 2.305335 3 C py
12 -2.289237 1 C py 24 2.214345 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.424672D+00
MO Center= 3.7D-01, 1.2D-01, 3.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.069460 3 C s 72 -5.111222 3 C s
43 4.539647 2 C s 70 3.971110 3 C py
41 3.789382 2 C py 39 -2.846084 2 C s
10 -2.607099 1 C s 83 -2.361319 3 C dxy
129 2.208104 8 H s 40 -1.998580 2 C px
Vector 83 Occ=0.000000D+00 E= 1.443796D+00
MO Center= -8.2D-01, 9.6D-02, -8.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.342612 1 C dyz 109 -2.399852 6 H s
99 2.373266 5 H s 57 -2.357501 2 C dyz
13 1.919130 1 C pz 55 1.455570 2 C dxz
86 -1.335060 3 C dyz 9 1.134679 1 C pz
97 1.083966 4 H pz 26 1.052585 1 C dxz
Vector 84 Occ=0.000000D+00 E= 1.451350D+00
MO Center= -3.7D-01, -2.9D-01, -5.7D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.446260 1 C s 39 -6.912357 2 C s
72 -5.173063 3 C s 29 -4.720903 1 C dzz
43 4.509202 2 C s 6 -4.129279 1 C s
68 3.512868 3 C s 24 -3.451242 1 C dxx
44 2.509385 2 C px 99 2.336752 5 H s
Vector 85 Occ=0.000000D+00 E= 1.478765D+00
MO Center= 5.4D-01, -4.2D-01, 8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.556470 3 C s 10 8.955478 1 C s
72 -7.114397 3 C s 39 -6.282135 2 C s
85 -4.769174 3 C dyy 64 -4.164955 3 C s
35 3.615864 2 C s 6 -3.503492 1 C s
27 -3.095808 1 C dyy 82 -3.008878 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.512211D+00
MO Center= 5.7D-01, -1.0D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.467193 1 C s 68 7.288244 3 C s
43 -6.627188 2 C s 44 6.121590 2 C px
130 -3.896101 8 H s 10 3.514172 1 C s
39 -3.337590 2 C s 73 -3.329968 3 C px
45 3.097668 2 C py 121 -2.920526 7 H s
Vector 87 Occ=0.000000D+00 E= 1.525766D+00
MO Center= -3.0D-01, 2.9D-01, -3.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.276315 1 C dxz 55 2.732585 2 C dxz
99 -2.616256 5 H s 109 2.504899 6 H s
13 -1.810586 1 C pz 84 -1.547656 3 C dxz
43 1.453075 2 C s 9 -1.321141 1 C pz
107 -1.309149 5 H pz 86 -1.284799 3 C dyz
Vector 88 Occ=0.000000D+00 E= 1.529495D+00
MO Center= 9.4D-01, 2.3D-01, 7.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.148947 2 C s 43 -9.575634 2 C s
14 7.050575 1 C s 72 5.803068 3 C s
45 5.292258 2 C py 73 -4.874979 3 C px
44 4.409469 2 C px 120 -4.359157 7 H s
140 2.989405 9 H s 121 -2.955008 7 H s
Vector 89 Occ=0.000000D+00 E= 1.555771D+00
MO Center= -4.9D-01, -1.9D-02, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.894692 2 C s 10 8.439667 1 C s
14 8.322802 1 C s 72 4.951263 3 C s
39 3.615622 2 C s 68 -2.924808 3 C s
90 -2.742191 4 H s 129 2.585295 8 H s
24 -2.479033 1 C dxx 45 2.470952 2 C py
Vector 90 Occ=0.000000D+00 E= 1.594216D+00
MO Center= -9.4D-01, 1.9D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.096888 1 C s 72 -7.819253 3 C s
6 6.180603 1 C s 27 4.014429 1 C dyy
29 3.617378 1 C dzz 109 -3.374486 6 H s
10 -3.296856 1 C s 99 -3.129724 5 H s
11 -3.029243 1 C px 45 -2.925929 2 C py
Vector 91 Occ=0.000000D+00 E= 1.723739D+00
MO Center= -2.4D-01, 5.0D-01, -5.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.252967 1 C s 43 -5.260399 2 C s
54 5.176458 2 C dxy 25 4.459618 1 C dxy
39 4.077864 2 C s 10 -3.930795 1 C s
89 -3.427589 4 H s 6 2.923338 1 C s
56 -2.915274 2 C dyy 64 2.737126 3 C s
Vector 92 Occ=0.000000D+00 E= 1.854873D+00
MO Center= 1.8D-01, 2.3D-02, 1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.651557 7 H s 56 -6.963911 2 C dyy
82 6.550804 3 C dxx 10 -6.380694 1 C s
139 -6.398842 9 H s 54 -5.530825 2 C dxy
35 -3.812826 2 C s 72 -3.730475 3 C s
43 3.489021 2 C s 64 2.781607 3 C s
Vector 93 Occ=0.000000D+00 E= 1.998868D+00
MO Center= 4.1D-01, -2.2D-02, 4.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.628760 1 C s 53 -6.604384 2 C dxx
64 6.559928 3 C s 129 -6.353473 8 H s
6 6.058834 1 C s 85 5.942064 3 C dyy
10 -5.755566 1 C s 43 -5.702168 2 C s
82 5.434267 3 C dxx 35 -4.748687 2 C s
Vector 94 Occ=0.000000D+00 E= 2.572572D+00
MO Center= -9.5D-01, 4.2D-01, -1.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.468642 5 H s 109 -2.410684 6 H s
13 1.605622 1 C pz 17 -1.112288 1 C pz
98 -1.000310 5 H s 108 0.975267 6 H s
111 0.851554 6 H s 101 -0.825518 5 H s
9 0.773599 1 C pz 107 0.691371 5 H pz
Vector 95 Occ=0.000000D+00 E= 2.687937D+00
MO Center= -1.0D+00, -1.9D-01, -9.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.683161 2 C s 89 3.810511 4 H s
68 -3.467822 3 C s 10 -3.337778 1 C s
139 -2.873669 9 H s 82 2.363865 3 C dxx
12 2.315872 1 C py 35 -2.046766 2 C s
64 2.007151 3 C s 41 -1.948299 2 C py
Vector 96 Occ=0.000000D+00 E= 2.741541D+00
MO Center= 5.4D-01, 5.8D-02, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.295196 7 H s 129 -3.384333 8 H s
39 3.298611 2 C s 35 -2.913344 2 C s
56 -2.738281 2 C dyy 68 -2.413105 3 C s
72 2.234760 3 C s 64 2.185958 3 C s
41 -2.105575 2 C py 6 1.960121 1 C s
Vector 97 Occ=0.000000D+00 E= 2.759887D+00
MO Center= 3.3D-01, 7.3D-02, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.431118 5 H s 109 -1.388826 6 H s
38 1.101712 2 C pz 67 0.972457 3 C pz
13 0.898823 1 C pz 34 -0.899773 2 C pz
26 -0.794127 1 C dxz 63 -0.790985 3 C pz
42 -0.663654 2 C pz 9 0.636110 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.811440D+00
MO Center= 4.8D-01, -2.6D-01, 6.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.407817 3 C s 139 3.505267 9 H s
14 -3.376491 1 C s 129 3.271499 8 H s
43 -2.776241 2 C s 68 -2.450930 3 C s
45 2.138849 2 C py 109 -2.131858 6 H s
99 -2.103121 5 H s 39 1.867096 2 C s
Vector 99 Occ=0.000000D+00 E= 2.899090D+00
MO Center= 7.2D-01, -3.2D-01, 9.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.290122 2 C pz 67 -1.242016 3 C pz
63 0.884773 3 C pz 34 -0.863857 2 C pz
86 -0.742687 3 C dyz 84 0.564953 3 C dxz
57 -0.539795 2 C dyz 26 -0.527367 1 C dxz
80 0.402166 3 C dyz 71 0.366541 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940792D+00
MO Center= 6.4D-01, -4.0D-01, 9.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.940150 9 H s 69 -2.975433 3 C px
6 -2.670948 1 C s 39 -2.518505 2 C s
89 2.510465 4 H s 53 2.122464 2 C dxx
35 2.025467 2 C s 119 -1.925856 7 H s
64 -1.882916 3 C s 40 1.831657 2 C px
Vector 101 Occ=0.000000D+00 E= 3.052351D+00
MO Center= -3.0D-01, 7.0D-02, -4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.058341 1 C s 43 -4.719204 2 C s
129 3.863351 8 H s 64 -3.813355 3 C s
6 -3.370765 1 C s 99 3.366390 5 H s
109 3.281138 6 H s 85 -3.026454 3 C dyy
89 2.804570 4 H s 82 -2.617786 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.115150D+00
MO Center= -2.3D-01, 2.3D-01, -3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.812042 6 H s 99 1.698578 5 H s
13 1.414957 1 C pz 28 0.827620 1 C dyz
51 -0.830480 2 C dyz 78 -0.790690 3 C dxz
9 0.704343 1 C pz 57 0.625443 2 C dyz
22 -0.612966 1 C dyz 108 0.519676 6 H s
Vector 103 Occ=0.000000D+00 E= 3.153633D+00
MO Center= -2.2D-01, 1.7D-02, -1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.960771 1 C s 99 -1.969492 5 H s
119 -1.743831 7 H s 109 -1.524960 6 H s
40 1.413120 2 C px 35 1.346167 2 C s
53 1.351008 2 C dxx 39 -1.262197 2 C s
12 1.108243 1 C py 70 -1.032631 3 C py
Vector 104 Occ=0.000000D+00 E= 3.162544D+00
MO Center= 5.8D-01, -4.2D-01, 8.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.292655 6 H s 80 1.219961 3 C dyz
26 1.024200 1 C dxz 13 -0.815947 1 C pz
49 0.810256 2 C dxz 86 -0.753525 3 C dyz
10 -0.624461 1 C s 78 0.626510 3 C dxz
12 -0.496721 1 C py 84 -0.437041 3 C dxz
Vector 105 Occ=0.000000D+00 E= 3.172995D+00
MO Center= 4.0D-01, -2.4D-01, 5.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.335205 3 C s 43 2.122785 2 C s
68 -2.056620 3 C s 82 1.915273 3 C dxx
139 -1.924295 9 H s 54 1.596973 2 C dxy
72 -1.433479 3 C s 39 -1.387363 2 C s
83 1.199010 3 C dxy 87 1.098832 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.211310D+00
MO Center= -5.0D-02, 1.5D-01, -2.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.347412 1 C s 40 3.372335 2 C px
119 -2.471236 7 H s 89 -1.997523 4 H s
41 1.919089 2 C py 70 -1.805915 3 C py
14 -1.616440 1 C s 69 -1.450544 3 C px
11 1.417152 1 C px 43 1.300864 2 C s
Vector 107 Occ=0.000000D+00 E= 3.221735D+00
MO Center= -4.1D-01, 1.4D-01, -6.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.262089 1 C dxz 28 -1.111900 1 C dyz
20 -0.971346 1 C dxz 99 -0.964201 5 H s
109 0.946289 6 H s 78 -0.928687 3 C dxz
57 0.726356 2 C dyz 68 0.625930 3 C s
22 0.622311 1 C dyz 51 -0.537607 2 C dyz
Vector 108 Occ=0.000000D+00 E= 3.239761D+00
MO Center= -1.2D-01, -8.2D-02, 1.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.654625 3 C s 43 -2.739232 2 C s
41 2.262121 2 C py 25 -1.936276 1 C dxy
69 -1.870892 3 C px 72 1.793501 3 C s
14 1.601967 1 C s 10 1.542263 1 C s
83 -1.519867 3 C dxy 39 -1.512006 2 C s
Vector 109 Occ=0.000000D+00 E= 3.391956D+00
MO Center= 4.2D-01, -2.4D-01, 5.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.990600 1 C s 40 4.908894 2 C px
72 4.696537 3 C s 39 -2.967058 2 C s
43 -2.804387 2 C s 11 2.749850 1 C px
45 2.373978 2 C py 68 -2.290798 3 C s
70 -1.794421 3 C py 119 -1.756834 7 H s
Vector 110 Occ=0.000000D+00 E= 3.420380D+00
MO Center= -1.3D-01, 2.7D-01, -3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -1.045485 2 C dxz 57 1.049248 2 C dyz
9 1.000339 1 C pz 26 -0.962999 1 C dxz
10 0.882100 1 C s 55 0.864625 2 C dxz
28 -0.804385 1 C dyz 51 -0.725472 2 C dyz
22 0.707634 1 C dyz 84 -0.699453 3 C dxz
Vector 111 Occ=0.000000D+00 E= 3.441002D+00
MO Center= -3.8D-02, 2.0D-01, -1.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.155091 3 C s 68 -4.074211 3 C s
43 -3.684909 2 C s 44 -2.705805 2 C px
99 2.605792 5 H s 41 -2.514056 2 C py
109 2.461312 6 H s 39 2.263521 2 C s
6 -2.247249 1 C s 74 1.950426 3 C py
Vector 112 Occ=0.000000D+00 E= 3.481269D+00
MO Center= 2.1D-01, -3.1D-01, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.968137 9 H s 65 -1.937422 3 C px
64 -1.899779 3 C s 145 -1.681709 9 H px
82 -1.649412 3 C dxx 25 1.374961 1 C dxy
14 -1.188199 1 C s 10 -1.177238 1 C s
39 1.028573 2 C s 41 -0.964583 2 C py
Vector 113 Occ=0.000000D+00 E= 3.525917D+00
MO Center= -3.5D-01, 2.1D-01, -6.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.585091 1 C dxz 28 1.507000 1 C dyz
55 1.460243 2 C dxz 13 1.432335 1 C pz
42 -1.032779 2 C pz 20 -0.992989 1 C dxz
22 -0.947512 1 C dyz 129 -0.840844 8 H s
89 0.832681 4 H s 49 -0.717262 2 C dxz
Vector 114 Occ=0.000000D+00 E= 3.539504D+00
MO Center= -2.2D-01, 4.7D-02, -1.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.427851 4 H s 129 -3.222739 8 H s
64 3.009894 3 C s 85 2.219104 3 C dyy
68 -2.044093 3 C s 8 1.922650 1 C py
139 -1.908201 9 H s 6 -1.771499 1 C s
12 1.750367 1 C py 27 -1.673030 1 C dyy
Vector 115 Occ=0.000000D+00 E= 3.592479D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.424010 5 H s 9 3.339903 1 C pz
109 -3.181202 6 H s 28 2.617431 1 C dyz
13 2.436432 1 C pz 26 -1.389177 1 C dxz
5 -1.302787 1 C pz 107 1.294070 5 H pz
117 0.935422 6 H pz 100 0.913468 5 H s
Vector 116 Occ=0.000000D+00 E= 3.604678D+00
MO Center= 9.8D-02, -1.2D-02, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.955555 2 C s 43 -2.657922 2 C s
119 -2.221946 7 H s 53 2.068223 2 C dxx
11 -1.895172 1 C px 66 -1.877936 3 C py
35 1.768696 2 C s 14 1.738897 1 C s
89 -1.578341 4 H s 109 1.486869 6 H s
Vector 117 Occ=0.000000D+00 E= 3.665552D+00
MO Center= -1.2D-01, -1.2D-02, -9.8D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.968604 2 C s 43 -4.740565 2 C s
64 -4.400282 3 C s 129 4.156337 8 H s
85 -3.585677 3 C dyy 53 3.142648 2 C dxx
139 3.086681 9 H s 82 -3.004143 3 C dxx
89 2.568236 4 H s 14 2.527489 1 C s
Vector 118 Occ=0.000000D+00 E= 3.675307D+00
MO Center= 4.4D-01, -8.2D-02, 4.8D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.298881 2 C dxz 57 -1.266443 2 C dyz
51 1.090304 2 C dyz 49 -1.078090 2 C dxz
86 -1.061888 3 C dyz 80 0.898323 3 C dyz
71 -0.788207 3 C pz 26 0.758035 1 C dxz
28 0.720607 1 C dyz 42 0.503144 2 C pz
Vector 119 Occ=0.000000D+00 E= 3.746355D+00
MO Center= 1.9D-01, 7.0D-02, 2.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.717288 2 C dxy 83 -3.382743 3 C dxy
72 -2.763226 3 C s 14 2.371071 1 C s
37 2.319166 2 C py 66 2.173450 3 C py
119 -2.152519 7 H s 129 2.056141 8 H s
25 1.777945 1 C dxy 68 1.766432 3 C s
Vector 120 Occ=0.000000D+00 E= 3.800403D+00
MO Center= -1.4D+00, 3.5D-01, -1.6D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
94 0.698535 4 H pz 103 -0.632845 5 H py
113 0.599786 6 H py 106 0.538259 5 H py
97 -0.527562 4 H pz 139 -0.481145 9 H s
116 -0.417959 6 H py 14 -0.404740 1 C s
114 -0.396754 6 H pz 129 -0.393057 8 H s
Vector 121 Occ=0.000000D+00 E= 3.815526D+00
MO Center= 3.1D-02, -1.5D-01, -7.6D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.647385 8 H s 14 2.463274 1 C s
139 2.360421 9 H s 44 2.286025 2 C px
6 -2.180219 1 C s 40 -2.133055 2 C px
29 -2.046151 1 C dzz 83 -2.035480 3 C dxy
56 -1.934947 2 C dyy 53 1.535415 2 C dxx
Vector 122 Occ=0.000000D+00 E= 3.828939D+00
MO Center= 3.9D-01, -2.7D-01, 5.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.695119 7 H s 139 -4.468944 9 H s
82 4.093761 3 C dxx 54 -3.566433 2 C dxy
56 -3.306391 2 C dyy 65 2.275399 3 C px
37 -1.901497 2 C py 35 -1.829478 2 C s
68 -1.817495 3 C s 145 1.548930 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935165D+00
MO Center= 8.0D-01, 3.7D-02, 7.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.704798 7 H pz 55 0.675900 2 C dxz
144 0.657670 9 H pz 127 -0.571609 7 H pz
134 0.518004 8 H pz 49 -0.510014 2 C dxz
86 -0.473889 3 C dyz 137 -0.459238 8 H pz
147 -0.461375 9 H pz 80 0.374379 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.946210D+00
MO Center= -9.1D-01, 1.6D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.876838 1 C dxz 9 -0.686869 1 C pz
102 -0.679429 5 H px 112 0.608440 6 H px
134 0.600305 8 H pz 20 -0.575752 1 C dxz
99 -0.517138 5 H s 105 0.495221 5 H px
137 -0.479163 8 H pz 117 -0.448655 6 H pz
Vector 125 Occ=0.000000D+00 E= 3.995409D+00
MO Center= 1.4D+00, -4.7D-01, 1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.942456 3 C dxz 144 -0.929901 9 H pz
78 0.913616 3 C dxz 147 0.832055 9 H pz
55 0.445867 2 C dxz 86 -0.415436 3 C dyz
57 0.409588 2 C dyz 127 -0.386224 7 H pz
124 0.381735 7 H pz 80 0.332058 3 C dyz
Vector 126 Occ=0.000000D+00 E= 3.996714D+00
MO Center= 6.0D-01, -5.0D-01, 1.0D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.514409 2 C s 14 -2.079508 1 C s
10 -1.215101 1 C s 56 0.963349 2 C dyy
53 -0.920748 2 C dxx 143 -0.846358 9 H py
12 0.835045 1 C py 90 0.803897 4 H s
72 -0.751821 3 C s 129 -0.710779 8 H s
Vector 127 Occ=0.000000D+00 E= 4.010519D+00
MO Center= -4.7D-01, 3.3D-01, -6.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.114460 3 C s 43 -2.991272 2 C s
45 2.091420 2 C py 68 -1.910386 3 C s
10 1.801679 1 C s 54 -1.706386 2 C dxy
40 1.634980 2 C px 39 1.505478 2 C s
56 -1.372820 2 C dyy 73 -1.293321 3 C px
Vector 128 Occ=0.000000D+00 E= 4.018674D+00
MO Center= 3.6D-01, -5.2D-02, 5.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.791950 2 C dyz 124 0.754722 7 H pz
134 -0.740089 8 H pz 127 -0.686247 7 H pz
51 -0.653369 2 C dyz 137 0.626233 8 H pz
86 0.561950 3 C dyz 28 -0.520487 1 C dyz
80 -0.521931 3 C dyz 9 -0.359874 1 C pz
Vector 129 Occ=0.000000D+00 E= 4.051581D+00
MO Center= -5.6D-01, 2.1D-01, -8.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.383067 1 C s 72 -3.250944 3 C s
39 -2.995091 2 C s 68 1.511673 3 C s
129 -1.495282 8 H s 36 -1.327944 2 C px
89 -1.240849 4 H s 119 1.239601 7 H s
7 -1.220205 1 C px 44 1.213045 2 C px
Vector 130 Occ=0.000000D+00 E= 4.116276D+00
MO Center= -1.3D+00, 5.7D-02, -6.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.941097 1 C pz 94 0.921083 4 H pz
28 -0.904075 1 C dyz 97 -0.895862 4 H pz
22 0.616368 1 C dyz 9 -0.572332 1 C pz
20 0.571121 1 C dxz 26 -0.548757 1 C dxz
113 -0.455856 6 H py 42 -0.419051 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.130574D+00
MO Center= -1.3D+00, 7.3D-01, -2.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.697106 2 C s 12 1.219792 1 C py
10 -1.146581 1 C s 41 -0.860517 2 C py
27 0.812357 1 C dyy 119 0.790511 7 H s
106 -0.784886 5 H py 54 -0.764712 2 C dxy
103 0.764203 5 H py 68 -0.733542 3 C s
Vector 132 Occ=0.000000D+00 E= 4.149791D+00
MO Center= -2.8D-01, -1.5D-01, -1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.630007 2 C s 119 3.459464 7 H s
43 -3.310066 2 C s 56 -2.932657 2 C dyy
10 -2.882062 1 C s 14 2.834392 1 C s
35 -2.517410 2 C s 82 2.000531 3 C dxx
54 -1.910576 2 C dxy 64 1.869171 3 C s
Vector 133 Occ=0.000000D+00 E= 4.202645D+00
MO Center= 5.5D-01, -4.9D-01, 8.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.783228 3 C s 39 -3.390293 2 C s
72 -3.237466 3 C s 43 2.936096 2 C s
64 -1.920403 3 C s 70 1.845678 3 C py
10 -1.779241 1 C s 40 -1.676042 2 C px
35 1.507033 2 C s 41 1.432982 2 C py
Vector 134 Occ=0.000000D+00 E= 4.269696D+00
MO Center= -3.7D-01, 6.6D-01, -8.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.506208 3 C s 39 -3.062878 2 C s
41 2.290806 2 C py 14 1.968992 1 C s
53 1.868629 2 C dxx 72 -1.844925 3 C s
85 -1.580720 3 C dyy 10 1.262893 1 C s
54 -1.262622 2 C dxy 129 1.236757 8 H s
Vector 135 Occ=0.000000D+00 E= 4.444019D+00
MO Center= 3.9D-03, 4.7D-02, -4.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.660572 1 C s 39 3.190337 2 C s
139 2.765389 9 H s 43 -2.544311 2 C s
68 -2.293410 3 C s 119 -2.184688 7 H s
82 -2.102934 3 C dxx 129 1.804334 8 H s
54 1.356243 2 C dxy 64 -1.315491 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643484D+00
MO Center= 7.3D-01, -3.4D-01, 9.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.347698 1 C s 43 -3.721740 2 C s
129 -2.452057 8 H s 53 -2.012406 2 C dxx
85 2.021789 3 C dyy 44 1.924566 2 C px
68 1.929348 3 C s 35 -1.906211 2 C s
139 -1.873629 9 H s 6 1.734949 1 C s
Vector 137 Occ=0.000000D+00 E= 4.914067D+00
MO Center= 6.2D-02, 3.5D-01, -2.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.258930 1 C s 53 -2.184011 2 C dxx
10 -1.927929 1 C s 139 -1.910496 9 H s
24 1.751583 1 C dxx 7 1.663709 1 C px
36 1.535335 2 C px 82 1.428015 3 C dxx
64 1.414610 3 C s 29 1.399702 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.058008D+00
MO Center= -8.3D-01, 2.2D-01, -2.0D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.158420 1 C pz 44 1.043166 2 C px
14 1.013479 1 C s 22 0.953991 1 C dyz
99 0.863023 5 H s 20 -0.778051 1 C dxz
104 0.731021 5 H pz 73 -0.710850 3 C px
130 -0.634889 8 H s 66 0.631613 3 C py
Vector 139 Occ=0.000000D+00 E= 5.064220D+00
MO Center= -2.4D-01, -2.5D-01, 8.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.508497 2 C px 14 1.466021 1 C s
73 -1.003137 3 C px 66 0.970033 3 C py
130 -0.911959 8 H s 9 -0.895896 1 C pz
74 -0.841087 3 C py 140 0.772794 9 H s
22 -0.691126 1 C dyz 109 0.688404 6 H s
Vector 140 Occ=0.000000D+00 E= 5.182564D+00
MO Center= 2.8D-01, -1.0D-01, 4.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.151790 2 C s 54 -2.917602 2 C dxy
37 -2.613535 2 C py 72 -2.465602 3 C s
66 -2.381012 3 C py 119 2.306267 7 H s
83 1.783528 3 C dxy 139 -1.695129 9 H s
39 -1.560951 2 C s 65 1.459839 3 C px
Vector 141 Occ=0.000000D+00 E= 5.220798D+00
MO Center= -2.3D-01, -3.2D-02, -1.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.624451 2 C dyy 119 -2.205296 7 H s
82 -2.050851 3 C dxx 54 1.888050 2 C dxy
35 1.711110 2 C s 72 1.461536 3 C s
64 -1.445845 3 C s 45 1.375878 2 C py
8 1.318581 1 C py 43 -1.306493 2 C s
Vector 142 Occ=0.000000D+00 E= 8.655236D+00
MO Center= 7.0D-01, -2.1D-01, 8.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.417931 2 C s 64 -5.376555 3 C s
39 -4.757200 2 C s 35 -4.431546 2 C s
68 -3.491485 3 C s 14 -2.790244 1 C s
72 -2.435164 3 C s 76 2.296905 3 C dxx
79 2.267563 3 C dyy 81 2.272944 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812819D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.162851 1 C s 6 6.674330 1 C s
21 -3.166496 1 C dyy 23 -3.177209 1 C dzz
18 -3.132980 1 C dxx 27 -2.498457 1 C dyy
24 -2.394253 1 C dxx 29 -2.399505 1 C dzz
43 -2.260743 2 C s 14 1.880750 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948843D+00
MO Center= 6.3D-01, -1.6D-01, 7.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.757938 2 C s 68 -5.901965 3 C s
35 4.408510 2 C s 64 -4.262934 3 C s
43 -3.794718 2 C s 72 3.801146 3 C s
50 -2.317994 2 C dyy 52 -2.307403 2 C dzz
47 -2.273234 2 C dxx 79 2.194103 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465595D+01
MO Center= 6.9D-01, -2.7D-01, 8.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.259884 2 C s 64 -5.103141 3 C s
39 -4.992557 2 C s 68 -4.796316 3 C s
35 -3.393028 2 C s 14 -3.357704 1 C s
60 3.349740 3 C s 31 2.804699 2 C s
72 -2.254512 3 C s 79 2.014602 3 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532491D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.670717 1 C s 6 5.666929 1 C s
2 -4.372084 1 C s 39 -3.694682 2 C s
27 -2.760797 1 C dyy 23 -2.684125 1 C dzz
21 -2.666643 1 C dyy 18 -2.623257 1 C dxx
24 -2.606815 1 C dxx 29 -2.574009 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561976D+01
MO Center= 5.8D-01, -1.2D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.773656 2 C s 68 -6.656215 3 C s
43 -5.552448 2 C s 72 4.920328 3 C s
35 4.165077 2 C s 64 -3.633010 3 C s
31 -3.344439 2 C s 60 3.004076 3 C s
53 -2.498003 2 C dxx 58 -2.255368 2 C dzz
center of mass
--------------
x = 0.05155793 y = -0.00239182 z = 0.00585211
moments of inertia (a.u.)
------------------
69.481938534351 59.538842545523 -19.470839849027
59.538842545523 165.249810037323 9.808174630914
-19.470839849027 9.808174630914 218.190359855626
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.135525 -0.067762 -0.067762 -0.000000
1 0 1 0 0.089380 0.044690 0.044690 -0.000000
1 0 0 1 -0.018041 -0.009020 -0.009020 -0.000000
2 2 0 0 -14.577637 -57.998593 -57.998593 101.419549
2 1 1 0 0.030490 17.759417 17.759417 -35.488343
2 1 0 1 0.198102 -6.027208 -6.027208 12.252517
2 0 2 0 -14.275813 -28.820289 -28.820289 43.364765
2 0 1 1 -0.119468 3.015092 3.015092 -6.149652
2 0 0 2 -16.354556 -11.802388 -11.802388 7.250220
Task times cpu: 17.3s wall: 17.6s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17398929 0.38226471 -0.14267863
2 C 6.0000 0.31641571 0.35230371 0.00652338
3 C 6.0000 1.05026171 -0.74383929 0.15812438
4 H 1.0000 -1.58335029 -0.62692329 -0.22773463
5 H 1.0000 -1.46259029 0.91446871 -1.05279863
6 H 1.0000 -1.65100329 0.87533071 0.70397938
7 H 1.0000 0.81589271 1.31648171 -0.00429362
8 H 1.0000 0.60047871 -1.72922329 0.17742538
9 H 1.0000 2.12444371 -0.69450929 0.27160738
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8683387964
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81269
13 Bend 2 1 6 111.53985
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62061
18 Bend 4 1 6 108.32889
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -6.58222
24 Torsion 3 2 1 5 -125.00217
25 Torsion 3 2 1 6 114.48324
26 Torsion 4 1 2 7 173.97581
27 Torsion 5 1 2 7 55.55587
28 Torsion 6 1 2 7 -64.95873
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17398929 0.38226471 -0.14267863
C 0.31641571 0.35230371 0.00652338
C 1.05026171 -0.74383929 0.15812438
H -1.58335029 -0.62692329 -0.22773463
H -1.46259029 0.91446871 -1.05279863
H -1.65100329 0.87533071 0.70397938
H 0.81589271 1.31648171 -0.00429362
H 0.60047871 -1.72922329 0.17742538
H 2.12444371 -0.69450929 0.27160738
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 869.8
Time prior to 1st pass: 869.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9513954836 -1.89D+02 4.05D-04 8.16D-03 874.0
d= 0,ls=0.0,diis 2 -117.9528949170 -1.50D-03 5.34D-05 5.32D-05 878.4
d= 0,ls=0.0,diis 3 -117.9529102366 -1.53D-05 9.69D-06 1.14D-06 882.6
d= 0,ls=0.0,diis 4 -117.9529100946 1.42D-07 5.14D-06 2.45D-06 886.7
Total DFT energy = -117.952910094563
One electron energy = -297.150371001472
Coulomb energy = 126.837659626874
Exchange-Corr. energy = -18.508537516331
Nuclear repulsion energy = 70.868338796365
Numeric. integr. density = 23.999998594478
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017923D+01
MO Center= 3.2D-01, 3.5D-01, 6.6D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564831 2 C s 31 0.452871 2 C s
39 0.068575 2 C s 43 -0.057669 2 C s
72 0.035467 3 C s 35 0.029939 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016956D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452963 1 C s
10 0.059168 1 C s 6 0.035814 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016325D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564847 3 C s 60 0.452959 3 C s
68 0.057804 3 C s 64 0.036761 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911133D-01
MO Center= 8.1D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343791 2 C s 64 0.256571 3 C s
6 0.252431 1 C s 39 0.140019 2 C s
31 -0.128661 2 C s 68 0.098150 3 C s
60 -0.096755 3 C s 2 -0.093389 1 C s
30 -0.086646 2 C s 10 0.079561 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897836D-01
MO Center= -2.6D-01, 1.1D-02, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342427 1 C s 64 -0.306801 3 C s
10 0.148632 1 C s 2 -0.126216 1 C s
68 -0.118626 3 C s 36 -0.111963 2 C px
60 0.110414 3 C s 1 -0.084209 1 C s
99 0.083274 5 H s 109 0.082339 6 H s
Vector 6 Occ=2.000000D+00 E=-5.579821D-01
MO Center= 3.8D-01, -7.9D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300940 2 C s 64 -0.232575 3 C s
119 0.140473 7 H s 39 0.132845 2 C s
6 -0.129186 1 C s 129 -0.116702 8 H s
66 0.114982 3 C py 118 0.114495 7 H s
68 -0.110577 3 C s 31 -0.101739 2 C s
Vector 7 Occ=2.000000D+00 E=-4.711269D-01
MO Center= 4.8D-01, -7.5D-02, 5.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206081 3 C px 139 0.172952 9 H s
37 0.159482 2 C py 61 0.152233 3 C px
138 0.126038 9 H s 8 0.122828 1 C py
119 0.122624 7 H s 33 0.117921 2 C py
69 0.098577 3 C px 7 -0.093130 1 C px
Vector 8 Occ=2.000000D+00 E=-4.265150D-01
MO Center= 3.7D-02, -3.8D-01, 2.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.227041 3 C py 129 -0.181542 8 H s
36 0.176007 2 C px 62 0.166945 3 C py
7 -0.159361 1 C px 89 0.129938 4 H s
37 -0.125349 2 C py 128 -0.125008 8 H s
32 0.123437 2 C px 70 0.118206 3 C py
Vector 9 Occ=2.000000D+00 E=-4.197459D-01
MO Center= -1.2D+00, 5.6D-01, -9.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275455 1 C pz 109 0.207151 6 H s
5 0.196695 1 C pz 99 -0.182870 5 H s
13 0.164315 1 C pz 108 0.146409 6 H s
98 -0.128428 5 H s 38 0.106253 2 C pz
110 0.092191 6 H s 100 -0.082973 5 H s
Vector 10 Occ=2.000000D+00 E=-3.748067D-01
MO Center= -5.7D-01, 1.1D-01, -1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.228447 1 C py 89 -0.181988 4 H s
4 0.164515 1 C py 65 -0.152562 3 C px
12 0.151660 1 C py 99 0.143951 5 H s
37 -0.126079 2 C py 88 -0.124519 4 H s
139 -0.118389 9 H s 61 -0.111155 3 C px
Vector 11 Occ=2.000000D+00 E=-3.499906D-01
MO Center= 3.4D-01, -5.1D-02, 3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.177077 1 C px 119 -0.177177 7 H s
36 -0.169800 2 C px 129 -0.145142 8 H s
139 0.136042 9 H s 118 -0.131279 7 H s
37 -0.128997 2 C py 3 0.122525 1 C px
65 0.120528 3 C px 32 -0.116534 2 C px
Vector 12 Occ=2.000000D+00 E=-2.635013D-01
MO Center= 5.3D-01, -1.7D-01, 7.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274246 3 C pz 38 0.253517 2 C pz
71 0.235503 3 C pz 42 0.210808 2 C pz
63 0.183106 3 C pz 34 0.167920 2 C pz
109 -0.096571 6 H s 99 0.089257 5 H s
110 -0.081966 6 H s 9 -0.077236 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.623961D-03
MO Center= -6.1D-01, 5.0D-01, -9.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.152421 1 C s 43 -3.718974 2 C s
72 2.473269 3 C s 44 1.831304 2 C px
121 -1.647002 7 H s 45 1.293291 2 C py
101 -1.041022 5 H s 131 -1.037841 8 H s
111 -1.005777 6 H s 91 -0.994257 4 H s
Vector 14 Occ=0.000000D+00 E= 5.020008D-04
MO Center= 5.6D-01, -3.2D-01, 8.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.866476 2 C pz 75 -0.789669 3 C pz
111 -0.529073 6 H s 72 -0.489278 3 C s
42 0.425122 2 C pz 43 0.416999 2 C s
101 0.387289 5 H s 71 -0.357195 3 C pz
38 0.275458 2 C pz 67 -0.225033 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.551465D-02
MO Center= 5.0D-01, 3.2D-01, 1.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.045179 1 C s 121 2.237526 7 H s
141 1.804427 9 H s 43 -1.789527 2 C s
72 -1.682493 3 C s 91 -1.635841 4 H s
45 -0.861597 2 C py 111 -0.661298 6 H s
73 -0.625454 3 C px 101 -0.616782 5 H s
Vector 16 Occ=0.000000D+00 E= 1.749208D-02
MO Center= 4.9D-01, -1.0D+00, 8.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.942680 3 C s 43 -4.281995 2 C s
131 -2.548701 8 H s 141 -1.156248 9 H s
101 1.096299 5 H s 121 1.038281 7 H s
111 0.905826 6 H s 73 -0.514188 3 C px
15 0.479400 1 C px 45 0.455919 2 C py
Vector 17 Occ=0.000000D+00 E= 3.481288D-02
MO Center= -1.4D+00, 1.5D+00, 8.7D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.673308 6 H s 101 -3.261238 5 H s
43 -1.853373 2 C s 72 1.784389 3 C s
17 -1.635508 1 C pz 45 0.716594 2 C py
91 -0.491573 4 H s 46 0.464945 2 C pz
73 -0.447039 3 C px 14 0.338086 1 C s
Vector 18 Occ=0.000000D+00 E= 4.491738D-02
MO Center= 7.4D-01, -9.2D-02, 5.2D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.712746 9 H s 121 5.324679 7 H s
131 4.386596 8 H s 73 3.818809 3 C px
45 -3.082698 2 C py 44 -2.893627 2 C px
74 2.294641 3 C py 43 -2.192634 2 C s
101 -1.601697 5 H s 111 -1.356719 6 H s
Vector 19 Occ=0.000000D+00 E= 5.595248D-02
MO Center= -9.3D-01, -1.1D+00, -2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.570131 4 H s 131 -4.045480 8 H s
72 -3.713113 3 C s 43 3.247254 2 C s
101 -2.380999 5 H s 141 2.162999 9 H s
16 2.061824 1 C py 111 -1.837565 6 H s
74 -1.758348 3 C py 45 -1.673146 2 C py
Vector 20 Occ=0.000000D+00 E= 7.828007D-02
MO Center= -4.4D-01, 1.5D-01, -2.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.001690 2 C s 72 -11.024541 3 C s
14 -7.827423 1 C s 45 -4.888299 2 C py
121 4.434062 7 H s 15 -3.400319 1 C px
16 3.021221 1 C py 73 2.654457 3 C px
44 -2.592813 2 C px 111 -2.083726 6 H s
Vector 21 Occ=0.000000D+00 E= 8.767014D-02
MO Center= 6.3D-01, -4.2D-01, 1.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.419992 2 C s 72 -2.492950 3 C s
101 -1.703445 5 H s 14 -1.612951 1 C s
111 1.401754 6 H s 45 -1.172419 2 C py
75 -0.964363 3 C pz 73 0.871770 3 C px
121 0.834903 7 H s 71 0.490617 3 C pz
Vector 22 Occ=0.000000D+00 E= 9.306363D-02
MO Center= -7.7D-01, -1.9D-01, -1.2D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.332979 2 C s 72 -4.070985 3 C s
17 -3.822244 1 C pz 46 2.576651 2 C pz
101 -2.486128 5 H s 111 1.792323 6 H s
45 -1.636067 2 C py 100 -1.227261 5 H s
74 -1.165689 3 C py 110 1.138626 6 H s
Vector 23 Occ=0.000000D+00 E= 9.874933D-02
MO Center= -3.7D-01, 1.1D+00, -2.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.257915 2 C s 14 -17.766596 1 C s
72 -12.184014 3 C s 45 -6.035279 2 C py
73 5.933854 3 C px 44 -5.576192 2 C px
121 5.354987 7 H s 15 -5.178570 1 C px
141 -4.760166 9 H s 131 3.694333 8 H s
Vector 24 Occ=0.000000D+00 E= 1.118058D-01
MO Center= 5.9D-01, -1.3D-01, 8.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.885504 2 C s 14 -11.565695 1 C s
44 -5.685756 2 C px 72 -4.487266 3 C s
73 4.478387 3 C px 74 -2.522588 3 C py
121 2.286066 7 H s 91 2.242201 4 H s
141 -2.013897 9 H s 15 -1.999051 1 C px
Vector 25 Occ=0.000000D+00 E= 1.219258D-01
MO Center= -8.5D-01, 5.0D-01, -1.6D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.505068 1 C s 72 4.388022 3 C s
43 -3.950101 2 C s 91 -3.629471 4 H s
44 3.500566 2 C px 45 2.725760 2 C py
101 -2.718647 5 H s 111 -2.360488 6 H s
141 -2.263313 9 H s 121 -2.183074 7 H s
Vector 26 Occ=0.000000D+00 E= 1.375633D-01
MO Center= 2.7D-01, 2.8D-02, 5.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.568437 1 C s 72 -15.497850 3 C s
44 12.262943 2 C px 15 7.003359 1 C px
74 -6.374790 3 C py 121 -4.828892 7 H s
111 2.757784 6 H s 16 -2.638910 1 C py
131 -2.446499 8 H s 101 2.338350 5 H s
Vector 27 Occ=0.000000D+00 E= 1.382212D-01
MO Center= 2.5D-01, -1.3D-01, -1.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.147848 1 C s 43 -6.738353 2 C s
72 -5.803720 3 C s 44 5.049413 2 C px
131 -4.414494 8 H s 74 -4.346124 3 C py
91 -3.665971 4 H s 121 3.683375 7 H s
141 2.337867 9 H s 15 2.303621 1 C px
Vector 28 Occ=0.000000D+00 E= 1.450830D-01
MO Center= 1.6D-01, -3.4D-01, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.041454 3 C s 101 4.404917 5 H s
111 -3.566096 6 H s 131 -3.218020 8 H s
43 -3.021335 2 C s 17 2.728057 1 C pz
91 2.004672 4 H s 141 -1.839667 9 H s
46 1.826542 2 C pz 68 -1.739847 3 C s
Vector 29 Occ=0.000000D+00 E= 1.459618D-01
MO Center= 5.4D-01, -1.2D+00, 6.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.797788 3 C s 131 -6.274683 8 H s
43 -6.057249 2 C s 44 4.092319 2 C px
91 3.715751 4 H s 74 -2.854913 3 C py
111 2.834060 6 H s 68 -2.741601 3 C s
14 2.494863 1 C s 15 2.503402 1 C px
Vector 30 Occ=0.000000D+00 E= 1.597883D-01
MO Center= 7.5D-01, 3.0D-01, 6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 10.962463 2 C py 72 10.904098 3 C s
73 -9.791808 3 C px 121 -9.580268 7 H s
14 -9.197559 1 C s 141 9.118073 9 H s
131 -6.009853 8 H s 43 4.262612 2 C s
15 -3.316302 1 C px 16 -2.948858 1 C py
Vector 31 Occ=0.000000D+00 E= 1.668824D-01
MO Center= -4.6D-01, 6.7D-02, 4.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.300536 3 C s 43 -38.884877 2 C s
45 17.147817 2 C py 44 -16.270526 2 C px
74 14.442357 3 C py 14 -12.362143 1 C s
91 -10.672843 4 H s 16 -8.233105 1 C py
131 7.405381 8 H s 15 -4.519518 1 C px
Vector 32 Occ=0.000000D+00 E= 1.871997D-01
MO Center= -1.0D+00, 7.4D-01, -4.8D-01, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.281140 3 C s 43 -5.647291 2 C s
101 -3.062568 5 H s 100 2.525467 5 H s
73 -2.242597 3 C px 131 -2.058084 8 H s
111 2.016046 6 H s 14 -1.848683 1 C s
13 1.694193 1 C pz 110 -1.669034 6 H s
Vector 33 Occ=0.000000D+00 E= 1.976979D-01
MO Center= -6.1D-03, -2.1D-02, 1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.159240 3 C s 43 -15.993806 2 C s
14 -7.956039 1 C s 73 -6.446924 3 C px
44 -5.990992 2 C px 45 4.928993 2 C py
141 3.997311 9 H s 74 3.110196 3 C py
131 -2.631950 8 H s 15 -2.548300 1 C px
Vector 34 Occ=0.000000D+00 E= 2.081496D-01
MO Center= 1.6D-01, -2.6D-01, 3.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.383110 1 C s 43 -26.121164 2 C s
44 16.578066 2 C px 15 10.119337 1 C px
74 -5.561855 3 C py 72 -4.214406 3 C s
131 -4.121836 8 H s 68 3.848850 3 C s
130 -3.560635 8 H s 45 -2.170460 2 C py
Vector 35 Occ=0.000000D+00 E= 2.241191D-01
MO Center= 3.5D-01, 9.3D-03, 6.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.633532 2 C s 72 -58.073502 3 C s
45 -20.591877 2 C py 14 -19.835792 1 C s
74 -10.824846 3 C py 73 6.634688 3 C px
121 6.557352 7 H s 16 5.901486 1 C py
15 -4.472314 1 C px 39 -4.444799 2 C s
Vector 36 Occ=0.000000D+00 E= 2.612641D-01
MO Center= -4.7D-02, 2.5D-01, -7.5D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.669676 1 C s 44 15.237714 2 C px
72 -11.157877 3 C s 74 -6.901432 3 C py
121 -6.762294 7 H s 15 6.411014 1 C px
73 -6.311943 3 C px 131 -5.762049 8 H s
141 5.788370 9 H s 43 -5.194001 2 C s
Vector 37 Occ=0.000000D+00 E= 2.907388D-01
MO Center= -1.2D+00, 2.4D-01, -1.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.832367 1 C s 72 -21.278947 3 C s
45 -8.341540 2 C py 10 7.786124 1 C s
73 7.010620 3 C px 110 -5.264893 6 H s
39 -5.183002 2 C s 100 -5.184788 5 H s
90 -4.606941 4 H s 44 4.089115 2 C px
Vector 38 Occ=0.000000D+00 E= 3.502372D-01
MO Center= 3.4D-01, -1.8D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.958104 2 C s 14 19.430148 1 C s
72 16.020957 3 C s 45 13.478449 2 C py
73 -13.249433 3 C px 44 12.367382 2 C px
121 -8.805870 7 H s 141 7.263588 9 H s
131 -6.987642 8 H s 10 5.628820 1 C s
Vector 39 Occ=0.000000D+00 E= 3.762430D-01
MO Center= 2.8D-01, -2.8D-01, 1.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.056099 3 C s 68 8.699777 3 C s
39 -7.462637 2 C s 14 5.811378 1 C s
44 5.252656 2 C px 74 -4.447943 3 C py
43 4.392160 2 C s 41 3.899066 2 C py
70 3.885772 3 C py 45 -2.918160 2 C py
Vector 40 Occ=0.000000D+00 E= 4.057958D-01
MO Center= 2.5D-01, -1.4D-01, 5.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.338716 2 C s 68 -6.500513 3 C s
14 -6.218399 1 C s 72 -5.348020 3 C s
45 -4.007989 2 C py 44 -2.828259 2 C px
15 -2.519736 1 C px 121 2.292639 7 H s
64 2.183027 3 C s 10 1.935116 1 C s
Vector 41 Occ=0.000000D+00 E= 4.356007D-01
MO Center= -7.4D-01, 1.0D-01, -2.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.435956 2 C s 14 -8.365881 1 C s
39 -4.329684 2 C s 10 -3.441558 1 C s
72 -3.258318 3 C s 110 2.732596 6 H s
141 2.568830 9 H s 73 -2.456077 3 C px
74 -2.407859 3 C py 17 -2.223215 1 C pz
Vector 42 Occ=0.000000D+00 E= 4.399588D-01
MO Center= -5.8D-01, 1.6D-01, 1.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.695022 2 C s 14 -10.134827 1 C s
72 -8.230942 3 C s 10 -4.861163 1 C s
74 -3.479601 3 C py 100 3.061216 5 H s
141 2.624614 9 H s 131 -2.611045 8 H s
39 -2.487028 2 C s 68 2.258570 3 C s
Vector 43 Occ=0.000000D+00 E= 4.594008D-01
MO Center= 7.5D-01, 2.3D-01, 7.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.594388 1 C s 39 -6.587797 2 C s
121 -3.443649 7 H s 43 3.364307 2 C s
120 -3.360944 7 H s 44 2.974515 2 C px
10 2.614345 1 C s 45 2.490060 2 C py
72 2.426045 3 C s 140 -2.015744 9 H s
Vector 44 Occ=0.000000D+00 E= 4.746358D-01
MO Center= -8.7D-01, 2.6D-01, -1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.452890 3 C s 43 10.847657 2 C s
45 -7.241492 2 C py 16 5.226369 1 C py
91 4.879083 4 H s 68 -4.694136 3 C s
74 -4.565832 3 C py 44 4.311391 2 C px
131 -3.968159 8 H s 10 -3.907288 1 C s
Vector 45 Occ=0.000000D+00 E= 5.052979D-01
MO Center= -4.9D-01, 2.8D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.233134 3 C s 43 7.184995 2 C s
10 -3.216046 1 C s 45 -2.110254 2 C py
13 1.743797 1 C pz 14 -1.677072 1 C s
100 1.438766 5 H s 101 -1.148421 5 H s
39 1.127036 2 C s 73 1.075160 3 C px
Vector 46 Occ=0.000000D+00 E= 5.101141D-01
MO Center= 1.6D-01, -9.4D-02, 2.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.284068 1 C s 43 -12.181050 2 C s
72 9.814895 3 C s 39 -5.342334 2 C s
14 5.006119 1 C s 6 -4.170736 1 C s
130 -2.738913 8 H s 120 2.299059 7 H s
27 -2.286681 1 C dyy 29 -2.174932 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.278059D-01
MO Center= 5.5D-01, -1.3D-01, 5.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.541878 3 C s 45 1.181608 2 C py
13 1.024886 1 C pz 68 0.895282 3 C s
100 0.776814 5 H s 17 -0.767355 1 C pz
43 -0.752981 2 C s 111 0.701657 6 H s
101 -0.685457 5 H s 14 -0.654069 1 C s
Vector 48 Occ=0.000000D+00 E= 5.393079D-01
MO Center= 2.8D-01, -5.8D-01, 8.0D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.309702 3 C s 68 -11.383245 3 C s
39 9.012356 2 C s 43 -8.158658 2 C s
10 -4.697406 1 C s 44 -3.594682 2 C px
64 3.599047 3 C s 14 -3.392223 1 C s
35 -3.029222 2 C s 121 2.626196 7 H s
Vector 49 Occ=0.000000D+00 E= 5.527854D-01
MO Center= 5.4D-01, 2.3D-02, 9.3D-02, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.716192 2 C s 72 -12.807806 3 C s
10 7.304393 1 C s 68 -6.022392 3 C s
14 -3.671127 1 C s 140 3.637192 9 H s
39 -3.594789 2 C s 45 -3.520887 2 C py
74 -2.761870 3 C py 6 -2.424886 1 C s
Vector 50 Occ=0.000000D+00 E= 5.602565D-01
MO Center= -9.6D-02, -7.6D-02, 2.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.425040 1 C s 110 -2.349486 6 H s
111 2.340938 6 H s 13 2.207660 1 C pz
39 2.201756 2 C s 43 -2.112212 2 C s
10 1.744633 1 C s 101 -1.433850 5 H s
71 1.287998 3 C pz 44 1.243734 2 C px
Vector 51 Occ=0.000000D+00 E= 5.626288D-01
MO Center= -5.3D-01, 5.2D-01, -3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.511025 1 C s 44 7.824565 2 C px
72 -7.521886 3 C s 10 5.037210 1 C s
68 4.617211 3 C s 43 -4.173153 2 C s
39 4.089340 2 C s 15 3.885036 1 C px
74 -3.179235 3 C py 100 -2.842576 5 H s
Vector 52 Occ=0.000000D+00 E= 5.858774D-01
MO Center= -5.9D-01, -5.7D-01, -8.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.441148 2 C s 72 -15.523151 3 C s
10 -10.186779 1 C s 14 -5.705839 1 C s
45 -5.696547 2 C py 68 4.968278 3 C s
90 4.462397 4 H s 39 -3.977827 2 C s
6 2.830975 1 C s 131 2.566274 8 H s
Vector 53 Occ=0.000000D+00 E= 5.996425D-01
MO Center= -4.7D-02, 1.8D-01, 5.8D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -2.165349 5 H s 111 2.101812 6 H s
13 2.089860 1 C pz 43 -1.904882 2 C s
39 1.363240 2 C s 71 -1.355393 3 C pz
72 1.342386 3 C s 42 1.310215 2 C pz
100 1.234147 5 H s 46 -1.204579 2 C pz
Vector 54 Occ=0.000000D+00 E= 6.067667D-01
MO Center= -2.0D-01, 1.5D-01, -1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.373442 2 C s 72 -18.852506 3 C s
39 -15.508013 2 C s 10 10.768119 1 C s
45 -5.919136 2 C py 14 -4.050200 1 C s
68 3.883274 3 C s 35 3.835715 2 C s
15 -3.468608 1 C px 11 3.433245 1 C px
Vector 55 Occ=0.000000D+00 E= 6.408987D-01
MO Center= 4.6D-01, 5.6D-02, 1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.108777 1 C s 13 1.874027 1 C pz
110 -1.604623 6 H s 43 1.559073 2 C s
39 -1.454224 2 C s 72 -1.340000 3 C s
42 -1.053063 2 C pz 100 0.617092 5 H s
6 -0.581249 1 C s 46 0.572185 2 C pz
Vector 56 Occ=0.000000D+00 E= 6.755552D-01
MO Center= 5.0D-01, -9.5D-02, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.800065 2 C s 14 1.772110 1 C s
42 -1.278863 2 C pz 13 1.254953 1 C pz
39 1.162495 2 C s 10 -1.086969 1 C s
44 0.843249 2 C px 28 0.694201 1 C dyz
72 0.697488 3 C s 46 0.678115 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.881285D-01
MO Center= 8.3D-01, -2.5D-01, 9.0D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.066564 1 C s 43 -16.058372 2 C s
44 11.139211 2 C px 73 -9.156534 3 C px
45 8.820979 2 C py 72 8.294344 3 C s
120 -6.472605 7 H s 121 -5.935263 7 H s
130 -5.821812 8 H s 131 -4.574609 8 H s
Vector 58 Occ=0.000000D+00 E= 7.048816D-01
MO Center= -8.8D-01, 2.2D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.400537 1 C s 10 -9.951084 1 C s
43 -8.492591 2 C s 72 -8.054128 3 C s
44 5.216359 2 C px 15 4.612035 1 C px
40 -4.493553 2 C px 11 -4.017490 1 C px
39 3.829812 2 C s 45 -3.649510 2 C py
Vector 59 Occ=0.000000D+00 E= 7.248046D-01
MO Center= 7.2D-01, -2.0D-01, 7.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.647098 3 C s 43 22.641568 2 C s
39 -15.731522 2 C s 68 15.561405 3 C s
45 -7.542679 2 C py 74 -6.832416 3 C py
41 6.737414 2 C py 70 6.597683 3 C py
44 5.837195 2 C px 40 -5.249057 2 C px
Vector 60 Occ=0.000000D+00 E= 7.821556D-01
MO Center= -1.7D-01, 3.7D-01, -9.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.317611 1 C s 72 -4.467996 3 C s
41 4.024625 2 C py 43 -3.441861 2 C s
68 3.083180 3 C s 45 -2.991696 2 C py
119 -2.376080 7 H s 12 -2.095260 1 C py
121 1.930029 7 H s 44 1.708871 2 C px
Vector 61 Occ=0.000000D+00 E= 7.999712D-01
MO Center= 2.4D-01, -2.5D-01, -6.2D-03, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.628708 2 C s 10 -5.007082 1 C s
69 4.160486 3 C px 43 -3.903694 2 C s
40 -3.834725 2 C px 72 3.687456 3 C s
68 -3.593489 3 C s 41 -3.330665 2 C py
73 -2.829855 3 C px 45 2.208248 2 C py
Vector 62 Occ=0.000000D+00 E= 8.594669D-01
MO Center= -1.4D+00, 3.5D-01, -1.3D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.915405 3 C px 40 0.880328 2 C px
10 0.788882 1 C s 41 0.719993 2 C py
97 -0.681830 4 H pz 116 -0.676645 6 H py
106 0.645609 5 H py 14 0.550019 1 C s
68 0.510603 3 C s 42 0.470612 2 C pz
Vector 63 Occ=0.000000D+00 E= 9.142746D-01
MO Center= 1.0D+00, -9.5D-01, 1.7D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.106504 1 C s 69 3.685566 3 C px
40 -3.601995 2 C px 43 -3.412121 2 C s
44 2.892003 2 C px 70 2.216104 3 C py
72 -1.857037 3 C s 39 1.802306 2 C s
139 -1.785477 9 H s 11 -1.481489 1 C px
Vector 64 Occ=0.000000D+00 E= 9.332984D-01
MO Center= 1.1D-01, 1.0D-01, 6.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.274023 2 C pz 71 -1.072201 3 C pz
68 -1.011957 3 C s 86 -0.881086 3 C dyz
147 0.829723 9 H pz 57 -0.603099 2 C dyz
99 -0.569109 5 H s 115 -0.552902 6 H px
17 0.549586 1 C pz 10 0.537714 1 C s
Vector 65 Occ=0.000000D+00 E= 9.411848D-01
MO Center= 2.8D-01, -3.1D-02, 2.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.635450 1 C s 72 6.347267 3 C s
40 5.748844 2 C px 39 -5.472617 2 C s
11 3.176555 1 C px 45 3.160067 2 C py
14 -2.112129 1 C s 120 -1.811223 7 H s
69 -1.597965 3 C px 43 -1.500907 2 C s
Vector 66 Occ=0.000000D+00 E= 1.004231D+00
MO Center= 1.5D-01, -9.2D-02, 4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.464847 1 C dyz 99 1.048170 5 H s
109 -0.912966 6 H s 26 -0.844727 1 C dxz
14 0.741282 1 C s 137 -0.739153 8 H pz
86 -0.710694 3 C dyz 57 0.701464 2 C dyz
13 0.678511 1 C pz 147 -0.679767 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.012314D+00
MO Center= 5.7D-01, -1.0D-01, 6.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.681434 2 C pz 71 -1.373713 3 C pz
10 1.314646 1 C s 39 -1.165098 2 C s
127 -1.106972 7 H pz 137 0.998092 8 H pz
13 -0.869768 1 C pz 84 0.524293 3 C dxz
72 0.469968 3 C s 26 -0.446273 1 C dxz
Vector 68 Occ=0.000000D+00 E= 1.055466D+00
MO Center= -5.4D-02, -1.5D-02, -2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.961629 2 C s 10 -7.873863 1 C s
41 -4.492463 2 C py 35 -3.688181 2 C s
43 -2.994927 2 C s 68 -2.621497 3 C s
6 2.555810 1 C s 58 -2.364972 2 C dzz
72 2.323546 3 C s 27 2.093388 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.098184D+00
MO Center= -7.6D-01, 2.4D-02, -1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.216202 2 C s 72 -6.482694 3 C s
14 -4.399339 1 C s 45 -3.830890 2 C py
39 -3.534194 2 C s 12 -3.294855 1 C py
68 -2.634470 3 C s 16 2.404364 1 C py
91 2.140749 4 H s 41 2.069992 2 C py
Vector 70 Occ=0.000000D+00 E= 1.106117D+00
MO Center= -2.3D-01, -1.6D-01, -3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.625267 1 C pz 39 1.825900 2 C s
109 -1.790344 6 H s 99 1.701657 5 H s
10 -1.530676 1 C s 28 1.531770 1 C dyz
42 -1.405384 2 C pz 86 1.406030 3 C dyz
43 -1.387388 2 C s 84 -1.271499 3 C dxz
Vector 71 Occ=0.000000D+00 E= 1.136508D+00
MO Center= 3.8D-02, -2.2D-01, 2.7D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.442785 1 C s 43 -5.741101 2 C s
68 4.332424 3 C s 70 3.722037 3 C py
40 -3.663365 2 C px 41 2.930444 2 C py
44 2.808649 2 C px 35 -2.384736 2 C s
12 -2.299624 1 C py 15 1.840621 1 C px
Vector 72 Occ=0.000000D+00 E= 1.162575D+00
MO Center= -3.2D-01, -7.3D-02, -9.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.797607 1 C pz 84 1.522571 3 C dxz
26 1.212462 1 C dxz 55 1.041455 2 C dxz
43 0.989197 2 C s 100 0.991329 5 H s
42 -0.871226 2 C pz 110 -0.871918 6 H s
72 -0.840628 3 C s 147 -0.765262 9 H pz
Vector 73 Occ=0.000000D+00 E= 1.177510D+00
MO Center= -8.8D-01, 2.3D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.823293 2 C s 72 -5.233901 3 C s
10 -5.132923 1 C s 11 -4.067464 1 C px
35 2.742049 2 C s 64 -2.486123 3 C s
56 2.401316 2 C dyy 14 -1.966035 1 C s
41 -1.831161 2 C py 53 1.736864 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.197101D+00
MO Center= -3.2D-01, 1.4D-01, 1.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.548382 1 C s 68 4.044039 3 C s
39 -3.388906 2 C s 12 -2.755833 1 C py
64 -2.076534 3 C s 45 2.065642 2 C py
82 -1.908706 3 C dxx 120 -1.847474 7 H s
72 1.723549 3 C s 6 -1.684876 1 C s
Vector 75 Occ=0.000000D+00 E= 1.235695D+00
MO Center= -6.8D-02, 9.0D-02, 3.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.902132 3 C s 39 -3.154998 2 C s
64 -3.021213 3 C s 69 -2.221650 3 C px
85 -2.097587 3 C dyy 82 -1.912988 3 C dxx
41 1.790846 2 C py 87 -1.787209 3 C dzz
86 -1.621110 3 C dyz 109 -1.475640 6 H s
Vector 76 Occ=0.000000D+00 E= 1.255137D+00
MO Center= 1.1D-01, 5.4D-02, -2.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.138240 3 C s 64 -2.948724 3 C s
39 -2.780001 2 C s 69 -2.337824 3 C px
87 -2.035762 3 C dzz 85 -2.004457 3 C dyy
82 -1.857117 3 C dxx 41 1.810679 2 C py
29 1.587644 1 C dzz 72 -1.542145 3 C s
Vector 77 Occ=0.000000D+00 E= 1.298091D+00
MO Center= 3.7D-01, -6.4D-02, 5.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.442601 3 C s 72 -6.005887 3 C s
39 -5.177809 2 C s 43 4.925106 2 C s
10 -4.132849 1 C s 11 -2.854640 1 C px
70 2.660773 3 C py 35 2.210918 2 C s
40 -2.039095 2 C px 41 2.027273 2 C py
Vector 78 Occ=0.000000D+00 E= 1.301428D+00
MO Center= -4.3D-01, 7.0D-01, -1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.797173 1 C s 68 -8.444812 3 C s
72 8.351004 3 C s 40 7.733242 2 C px
43 -6.158559 2 C s 70 -2.863451 3 C py
41 -2.797232 2 C py 11 2.646502 1 C px
45 2.262381 2 C py 44 -2.163486 2 C px
Vector 79 Occ=0.000000D+00 E= 1.385931D+00
MO Center= -1.2D-02, 1.8D-02, -1.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.213524 2 C s 43 -17.603377 2 C s
72 13.470580 3 C s 68 -8.074945 3 C s
41 -4.363490 2 C py 35 -4.097506 2 C s
58 -3.672019 2 C dzz 45 3.245620 2 C py
56 -2.968249 2 C dyy 69 2.898536 3 C px
Vector 80 Occ=0.000000D+00 E= 1.391858D+00
MO Center= -5.0D-01, 4.8D-01, -1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.546834 1 C pz 43 2.250965 2 C s
39 -2.225502 2 C s 57 1.830502 2 C dyz
100 1.730880 5 H s 110 -1.701055 6 H s
72 -1.593171 3 C s 84 -1.559466 3 C dxz
109 -1.551228 6 H s 99 1.446173 5 H s
Vector 81 Occ=0.000000D+00 E= 1.412269D+00
MO Center= -4.9D-01, 1.8D-01, 4.8D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.613862 3 C s 43 -4.822170 2 C s
10 -3.069790 1 C s 89 -2.883156 4 H s
27 2.712730 1 C dyy 44 -2.688252 2 C px
6 2.368973 1 C s 74 2.309068 3 C py
12 -2.259849 1 C py 24 2.131856 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.423602D+00
MO Center= 3.5D-01, 1.1D-01, 4.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.916992 3 C s 72 -4.870553 3 C s
43 4.272405 2 C s 70 3.868472 3 C py
41 3.656706 2 C py 10 -2.773918 1 C s
39 -2.633448 2 C s 83 -2.308691 3 C dxy
129 2.183051 8 H s 40 -1.925249 2 C px
Vector 83 Occ=0.000000D+00 E= 1.443574D+00
MO Center= -7.5D-01, 1.1D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.305759 1 C dyz 109 -2.482259 6 H s
57 -2.348089 2 C dyz 99 2.248786 5 H s
13 1.932589 1 C pz 55 1.418816 2 C dxz
86 -1.251076 3 C dyz 101 -1.183756 5 H s
9 1.121081 1 C pz 10 -1.064071 1 C s
Vector 84 Occ=0.000000D+00 E= 1.451302D+00
MO Center= -3.9D-01, -2.8D-01, -4.9D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.343522 1 C s 39 -6.942965 2 C s
72 -5.223133 3 C s 29 -4.688564 1 C dzz
43 4.570550 2 C s 6 -4.080799 1 C s
68 3.554195 3 C s 24 -3.417817 1 C dxx
99 2.526784 5 H s 44 2.442079 2 C px
Vector 85 Occ=0.000000D+00 E= 1.478885D+00
MO Center= 5.3D-01, -4.1D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.603161 3 C s 10 8.968828 1 C s
72 -7.086890 3 C s 39 -6.328227 2 C s
85 -4.769875 3 C dyy 64 -4.172795 3 C s
35 3.624361 2 C s 6 -3.502935 1 C s
27 -3.091341 1 C dyy 82 -3.009778 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511894D+00
MO Center= 5.8D-01, -1.1D+00, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.399508 1 C s 68 7.318069 3 C s
43 -6.511319 2 C s 44 6.056609 2 C px
130 -3.879586 8 H s 10 3.529650 1 C s
39 -3.502688 2 C s 73 -3.261126 3 C px
45 3.025038 2 C py 121 -2.886995 7 H s
Vector 87 Occ=0.000000D+00 E= 1.524052D+00
MO Center= 2.9D-02, 3.2D-01, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.882270 2 C s 39 4.847648 2 C s
14 4.007486 1 C s 26 -3.674578 1 C dxz
44 2.761868 2 C px 45 2.774429 2 C py
72 2.774642 3 C s 73 -2.719769 3 C px
109 -2.675683 6 H s 120 -2.497065 7 H s
Vector 88 Occ=0.000000D+00 E= 1.532098D+00
MO Center= 6.1D-01, 2.1D-01, -6.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.895087 2 C s 43 -8.313162 2 C s
14 6.103654 1 C s 72 4.996737 3 C s
45 4.501695 2 C py 73 -4.121113 3 C px
44 3.675510 2 C px 120 -3.634815 7 H s
68 -2.756832 3 C s 70 -2.604004 3 C py
Vector 89 Occ=0.000000D+00 E= 1.555076D+00
MO Center= -5.1D-01, -2.5D-02, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.815146 2 C s 14 8.452657 1 C s
10 8.403480 1 C s 72 4.757553 3 C s
39 3.566706 2 C s 68 -2.867163 3 C s
90 -2.765328 4 H s 129 2.573044 8 H s
24 -2.444726 1 C dxx 139 -2.453269 9 H s
Vector 90 Occ=0.000000D+00 E= 1.593370D+00
MO Center= -9.2D-01, 1.9D-01, -9.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.738396 1 C s 72 -7.621806 3 C s
6 6.208366 1 C s 27 4.028064 1 C dyy
29 3.634206 1 C dzz 10 -3.475343 1 C s
99 -3.256746 5 H s 109 -3.238488 6 H s
11 -3.021219 1 C px 45 -2.919180 2 C py
Vector 91 Occ=0.000000D+00 E= 1.721029D+00
MO Center= -2.5D-01, 5.0D-01, -4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.357154 1 C s 54 5.186506 2 C dxy
43 -5.040373 2 C s 25 4.425301 1 C dxy
39 3.973639 2 C s 10 -3.946241 1 C s
89 -3.424175 4 H s 6 2.979042 1 C s
56 -2.890835 2 C dyy 27 2.707876 1 C dyy
Vector 92 Occ=0.000000D+00 E= 1.854863D+00
MO Center= 1.8D-01, 2.1D-02, 2.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.667344 7 H s 56 -6.991097 2 C dyy
82 6.569881 3 C dxx 139 -6.412172 9 H s
10 -6.357539 1 C s 54 -5.527307 2 C dxy
35 -3.842534 2 C s 72 -3.629524 3 C s
43 3.316582 2 C s 64 2.813267 3 C s
Vector 93 Occ=0.000000D+00 E= 1.997727D+00
MO Center= 4.1D-01, -2.2D-02, 4.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.604713 2 C dxx 14 6.556918 1 C s
64 6.542328 3 C s 129 -6.361479 8 H s
6 6.034125 1 C s 85 5.945288 3 C dyy
10 -5.723508 1 C s 43 -5.711891 2 C s
82 5.406506 3 C dxx 35 -4.732754 2 C s
Vector 94 Occ=0.000000D+00 E= 2.575449D+00
MO Center= -9.4D-01, 4.3D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.631362 5 H s 109 -2.249167 6 H s
43 -1.898835 2 C s 72 1.637541 3 C s
13 1.615064 1 C pz 17 -1.127965 1 C pz
98 -1.036142 5 H s 108 0.934759 6 H s
111 0.883036 6 H s 101 -0.805966 5 H s
Vector 95 Occ=0.000000D+00 E= 2.686690D+00
MO Center= -1.0D+00, -1.8D-01, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.688875 2 C s 89 3.772195 4 H s
68 -3.474410 3 C s 10 -3.324289 1 C s
139 -2.841124 9 H s 82 2.368372 3 C dxx
12 2.297122 1 C py 35 -2.069165 2 C s
64 2.016292 3 C s 41 -1.952708 2 C py
Vector 96 Occ=0.000000D+00 E= 2.742523D+00
MO Center= 5.5D-01, 3.8D-02, 6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.226860 7 H s 129 -3.406417 8 H s
39 3.202783 2 C s 35 -2.851082 2 C s
56 -2.681398 2 C dyy 68 -2.309827 3 C s
64 2.138761 3 C s 72 2.133416 3 C s
41 -2.047522 2 C py 6 1.891795 1 C s
Vector 97 Occ=0.000000D+00 E= 2.760494D+00
MO Center= 3.4D-01, 6.6D-02, 1.3D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.535669 5 H s 109 -1.226813 6 H s
38 1.099213 2 C pz 67 0.967440 3 C pz
34 -0.896085 2 C pz 13 0.868689 1 C pz
26 -0.802966 1 C dxz 63 -0.790150 3 C pz
42 -0.656899 2 C pz 9 0.624345 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.811436D+00
MO Center= 4.9D-01, -2.5D-01, 9.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.462655 3 C s 139 3.534409 9 H s
14 -3.354576 1 C s 129 3.217089 8 H s
43 -2.826691 2 C s 68 -2.468847 3 C s
45 2.172672 2 C py 109 -2.183412 6 H s
99 -2.045987 5 H s 39 1.891511 2 C s
Vector 99 Occ=0.000000D+00 E= 2.898787D+00
MO Center= 7.2D-01, -3.2D-01, 9.2D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.289088 2 C pz 67 -1.246720 3 C pz
63 0.884323 3 C pz 34 -0.862865 2 C pz
86 -0.730961 3 C dyz 84 0.545128 3 C dxz
26 -0.532987 1 C dxz 57 -0.535156 2 C dyz
80 0.399467 3 C dyz 71 0.367769 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.941711D+00
MO Center= 6.2D-01, -3.8D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.929605 9 H s 69 -2.967960 3 C px
6 -2.709503 1 C s 39 -2.587444 2 C s
89 2.540990 4 H s 53 2.141737 2 C dxx
35 2.062187 2 C s 119 -1.965418 7 H s
64 -1.898357 3 C s 109 1.906904 6 H s
Vector 101 Occ=0.000000D+00 E= 3.050417D+00
MO Center= -3.1D-01, 7.7D-02, -5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.160696 1 C s 43 -4.710034 2 C s
129 3.891049 8 H s 64 -3.811456 3 C s
99 3.421746 5 H s 6 -3.380491 1 C s
109 3.300201 6 H s 85 -2.995292 3 C dyy
89 2.810417 4 H s 82 -2.625188 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.114686D+00
MO Center= -2.2D-01, 2.1D-01, -6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.882497 5 H s 109 -1.500555 6 H s
13 1.348716 1 C pz 28 0.828930 1 C dyz
51 -0.817267 2 C dyz 78 -0.792964 3 C dxz
9 0.677208 1 C pz 22 -0.616503 1 C dyz
57 0.594491 2 C dyz 98 -0.547566 5 H s
Vector 103 Occ=0.000000D+00 E= 3.154505D+00
MO Center= -2.4D-01, 3.7D-02, 1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.018761 1 C s 109 -2.014339 6 H s
119 -1.826754 7 H s 40 1.494062 2 C px
53 1.437926 2 C dxx 35 1.408737 2 C s
99 -1.414316 5 H s 39 -1.198799 2 C s
70 -1.105797 3 C py 12 1.090078 1 C py
Vector 104 Occ=0.000000D+00 E= 3.162147D+00
MO Center= 5.7D-01, -4.2D-01, 9.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.292418 6 H s 80 1.218448 3 C dyz
26 1.140104 1 C dxz 13 -0.945748 1 C pz
49 0.828225 2 C dxz 86 -0.711616 3 C dyz
78 0.631229 3 C dxz 99 -0.559201 5 H s
9 -0.522290 1 C pz 89 -0.510950 4 H s
Vector 105 Occ=0.000000D+00 E= 3.172969D+00
MO Center= 4.0D-01, -2.5D-01, 5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.283910 3 C s 43 2.121631 2 C s
68 -2.039409 3 C s 82 1.901222 3 C dxx
139 -1.897417 9 H s 54 1.580697 2 C dxy
39 -1.407562 2 C s 72 -1.412866 3 C s
83 1.193452 3 C dxy 89 -1.116009 4 H s
Vector 106 Occ=0.000000D+00 E= 3.209856D+00
MO Center= -4.4D-02, 1.3D-01, 2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.207485 1 C s 40 3.201251 2 C px
119 -2.426413 7 H s 41 1.920859 2 C py
89 -1.761684 4 H s 70 -1.650423 3 C py
69 -1.472052 3 C px 11 1.373891 1 C px
14 -1.301877 1 C s 99 -1.233677 5 H s
Vector 107 Occ=0.000000D+00 E= 3.223637D+00
MO Center= -4.4D-01, 1.5D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.095305 3 C s 28 -1.084093 1 C dyz
14 1.071781 1 C s 26 1.035554 1 C dxz
89 0.938264 4 H s 99 -0.902811 5 H s
78 -0.813702 3 C dxz 20 -0.794095 1 C dxz
43 -0.783904 2 C s 109 0.760059 6 H s
Vector 108 Occ=0.000000D+00 E= 3.240590D+00
MO Center= -8.1D-02, -8.6D-02, 3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.540713 3 C s 43 -2.625419 2 C s
41 2.252689 2 C py 69 -1.881889 3 C px
25 -1.853774 1 C dxy 72 1.722925 3 C s
10 1.596391 1 C s 83 -1.541717 3 C dxy
39 -1.458168 2 C s 14 1.450717 1 C s
Vector 109 Occ=0.000000D+00 E= 3.392215D+00
MO Center= 4.3D-01, -2.4D-01, 5.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.018947 1 C s 40 4.938974 2 C px
72 4.669792 3 C s 39 -3.016691 2 C s
43 -2.779874 2 C s 11 2.747531 1 C px
45 2.375523 2 C py 68 -2.247748 3 C s
70 -1.798832 3 C py 119 -1.774415 7 H s
Vector 110 Occ=0.000000D+00 E= 3.417758D+00
MO Center= -1.3D-01, 2.9D-01, -4.0D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.287702 3 C s 43 -1.170538 2 C s
109 1.077992 6 H s 57 -1.025911 2 C dyz
49 0.993387 2 C dxz 26 0.985679 1 C dxz
68 -0.937405 3 C s 9 -0.884484 1 C pz
28 0.819069 1 C dyz 55 -0.819797 2 C dxz
Vector 111 Occ=0.000000D+00 E= 3.440730D+00
MO Center= -5.2D-02, 1.9D-01, -1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.912872 3 C s 68 -4.000612 3 C s
43 -3.443577 2 C s 99 2.658354 5 H s
44 -2.621016 2 C px 41 -2.421546 2 C py
109 2.165469 6 H s 6 -2.145380 1 C s
39 2.141277 2 C s 74 1.871206 3 C py
Vector 112 Occ=0.000000D+00 E= 3.480151D+00
MO Center= 2.1D-01, -3.1D-01, 3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.971256 9 H s 64 -1.932458 3 C s
65 -1.936154 3 C px 145 -1.689820 9 H px
82 -1.637369 3 C dxx 25 1.360841 1 C dxy
10 -1.111980 1 C s 14 -1.093759 1 C s
39 0.960209 2 C s 85 -0.911599 3 C dyy
Vector 113 Occ=0.000000D+00 E= 3.524986D+00
MO Center= -3.1D-01, 1.8D-01, -7.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.574522 1 C pz 28 1.447923 1 C dyz
55 1.449183 2 C dxz 26 1.423671 1 C dxz
129 -1.353695 8 H s 89 1.320666 4 H s
99 1.197219 5 H s 64 1.130872 3 C s
42 -0.991533 2 C pz 20 -0.934435 1 C dxz
Vector 114 Occ=0.000000D+00 E= 3.541749D+00
MO Center= -2.7D-01, 6.5D-02, 1.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.235860 4 H s 129 -2.978435 8 H s
64 2.815614 3 C s 85 2.029863 3 C dyy
68 -2.007553 3 C s 8 1.921815 1 C py
139 -1.799468 9 H s 12 1.713050 1 C py
6 -1.597362 1 C s 83 1.507929 3 C dxy
Vector 115 Occ=0.000000D+00 E= 3.593643D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.353331 6 H s 9 3.333576 1 C pz
99 3.247755 5 H s 28 2.670242 1 C dyz
13 2.427853 1 C pz 26 -1.427122 1 C dxz
5 -1.300449 1 C pz 107 1.155982 5 H pz
117 1.070860 6 H pz 100 0.903931 5 H s
Vector 116 Occ=0.000000D+00 E= 3.604700D+00
MO Center= 1.2D-01, -1.7D-02, 1.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.943089 2 C s 43 -2.622960 2 C s
119 -2.229537 7 H s 53 2.078803 2 C dxx
11 -1.923235 1 C px 66 -1.889006 3 C py
35 1.769931 2 C s 14 1.750360 1 C s
89 -1.611747 4 H s 70 -1.446385 3 C py
Vector 117 Occ=0.000000D+00 E= 3.665136D+00
MO Center= -1.0D-01, -1.2D-02, -2.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.714293 2 C s 43 -4.519235 2 C s
64 -4.369849 3 C s 129 4.167471 8 H s
85 -3.581749 3 C dyy 53 3.093197 2 C dxx
139 3.065443 9 H s 82 -2.969067 3 C dxx
14 2.537557 1 C s 89 2.366669 4 H s
Vector 118 Occ=0.000000D+00 E= 3.676620D+00
MO Center= 4.3D-01, -8.3D-02, 4.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.352584 2 C s 57 1.169880 2 C dyz
43 -1.148567 2 C s 55 -1.106560 2 C dxz
86 1.096578 3 C dyz 51 -1.058530 2 C dyz
49 1.008922 2 C dxz 89 0.948862 4 H s
80 -0.885303 3 C dyz 72 0.872035 3 C s
Vector 119 Occ=0.000000D+00 E= 3.746941D+00
MO Center= 1.6D-01, 7.6D-02, -1.3D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.720562 2 C dxy 83 -3.335029 3 C dxy
72 -2.661878 3 C s 37 2.317257 2 C py
14 2.299328 1 C s 119 -2.177442 7 H s
66 2.145193 3 C py 129 2.017212 8 H s
25 1.808119 1 C dxy 68 1.704820 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799241D+00
MO Center= -1.2D+00, 2.9D-01, -2.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.247837 1 C s 44 1.085451 2 C px
139 1.065533 9 H s 68 0.996811 3 C s
41 0.892756 2 C py 83 -0.891350 3 C dxy
129 0.871221 8 H s 72 -0.795070 3 C s
40 -0.765787 2 C px 6 -0.749075 1 C s
Vector 121 Occ=0.000000D+00 E= 3.816061D+00
MO Center= -1.7D-01, -8.4D-02, 3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.497842 8 H s 14 2.278400 1 C s
139 2.161494 9 H s 44 2.088511 2 C px
6 -2.038083 1 C s 40 -2.009548 2 C px
29 -1.945466 1 C dzz 56 -1.947707 2 C dyy
83 -1.903144 3 C dxy 119 1.535598 7 H s
Vector 122 Occ=0.000000D+00 E= 3.828805D+00
MO Center= 3.9D-01, -2.6D-01, 4.4D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.672276 7 H s 139 -4.444380 9 H s
82 4.077810 3 C dxx 54 -3.558825 2 C dxy
56 -3.300307 2 C dyy 65 2.262684 3 C px
37 -1.892640 2 C py 35 -1.815999 2 C s
68 -1.781233 3 C s 145 1.541448 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935449D+00
MO Center= 8.5D-01, -1.7D-02, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.702555 7 H pz 144 0.660273 9 H pz
55 0.652885 2 C dxz 127 -0.570986 7 H pz
134 0.545453 8 H pz 49 -0.505930 2 C dxz
72 0.503674 3 C s 43 -0.497548 2 C s
86 -0.485947 3 C dyz 137 -0.479526 8 H pz
Vector 124 Occ=0.000000D+00 E= 3.947494D+00
MO Center= -9.4D-01, 2.0D-01, -5.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.907972 1 C dxz 9 -0.672422 1 C pz
102 -0.656894 5 H px 112 0.641301 6 H px
109 0.614851 6 H s 20 -0.583347 1 C dxz
72 -0.582986 3 C s 134 0.574998 8 H pz
117 -0.525098 6 H pz 105 0.501243 5 H px
Vector 125 Occ=0.000000D+00 E= 3.994372D+00
MO Center= 9.3D-01, -5.5D-01, 5.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.784668 2 C s 14 -1.485431 1 C s
10 -0.948829 1 C s 56 0.776119 2 C dyy
53 -0.741154 2 C dxx 143 -0.700309 9 H py
84 -0.648461 3 C dxz 12 0.613982 1 C py
90 0.597502 4 H s 78 0.569018 3 C dxz
Vector 126 Occ=0.000000D+00 E= 3.996401D+00
MO Center= 1.0D+00, -4.0D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.657049 2 C s 14 -1.382906 1 C s
144 0.761607 9 H pz 10 -0.706304 1 C s
78 -0.708666 3 C dxz 84 0.707105 3 C dxz
147 -0.669503 9 H pz 53 -0.526424 2 C dxx
12 0.517121 1 C py 90 0.507390 4 H s
Vector 127 Occ=0.000000D+00 E= 4.010532D+00
MO Center= -4.3D-01, 2.7D-01, -8.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.880025 3 C s 43 -2.779316 2 C s
45 1.979456 2 C py 68 -1.836482 3 C s
10 1.691813 1 C s 54 -1.633605 2 C dxy
40 1.555457 2 C px 39 1.442858 2 C s
56 -1.277866 2 C dyy 73 -1.220909 3 C px
Vector 128 Occ=0.000000D+00 E= 4.019125D+00
MO Center= 3.1D-01, -1.8D-02, 2.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.511897 3 C s 43 1.384041 2 C s
57 0.801774 2 C dyz 45 -0.712675 2 C py
134 -0.712800 8 H pz 124 0.702173 7 H pz
51 -0.638364 2 C dyz 127 -0.639204 7 H pz
10 -0.612377 1 C s 137 0.590409 8 H pz
Vector 129 Occ=0.000000D+00 E= 4.051199D+00
MO Center= -5.7D-01, 2.0D-01, -9.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.411606 1 C s 72 -3.136918 3 C s
39 -2.957546 2 C s 68 1.517492 3 C s
129 -1.487428 8 H s 36 -1.322799 2 C px
119 1.264730 7 H s 89 -1.249627 4 H s
7 -1.211335 1 C px 44 1.196683 2 C px
Vector 130 Occ=0.000000D+00 E= 4.116991D+00
MO Center= -1.3D+00, 4.2D-02, -2.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.951333 1 C pz 28 -0.926916 1 C dyz
94 0.922655 4 H pz 97 -0.889999 4 H pz
22 0.633215 1 C dyz 14 -0.578833 1 C s
9 -0.557076 1 C pz 20 0.554291 1 C dxz
26 -0.531650 1 C dxz 119 -0.448792 7 H s
Vector 131 Occ=0.000000D+00 E= 4.130498D+00
MO Center= -1.3D+00, 7.5D-01, -1.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.563605 2 C s 12 1.226400 1 C py
10 -1.067338 1 C s 41 -0.847668 2 C py
27 0.784586 1 C dyy 72 -0.769463 3 C s
54 -0.757736 2 C dxy 116 -0.757287 6 H py
119 0.747705 7 H s 113 0.731170 6 H py
Vector 132 Occ=0.000000D+00 E= 4.149930D+00
MO Center= -2.4D-01, -1.5D-01, -3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.678789 2 C s 119 3.423777 7 H s
43 -3.215534 2 C s 10 -2.939457 1 C s
56 -2.913472 2 C dyy 14 2.779000 1 C s
35 -2.496973 2 C s 82 1.965115 3 C dxx
54 -1.894159 2 C dxy 64 1.816889 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201647D+00
MO Center= 5.2D-01, -4.9D-01, 7.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.730385 3 C s 39 -3.364220 2 C s
72 -3.147273 3 C s 43 2.856206 2 C s
64 -1.891996 3 C s 70 1.832668 3 C py
10 -1.766341 1 C s 40 -1.636350 2 C px
35 1.495094 2 C s 56 1.449593 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.266670D+00
MO Center= -3.5D-01, 6.7D-01, -7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.630387 3 C s 39 -3.138471 2 C s
41 2.294432 2 C py 53 1.905099 2 C dxx
72 -1.876597 3 C s 14 1.861434 1 C s
85 -1.629846 3 C dyy 129 1.268570 8 H s
54 -1.225713 2 C dxy 10 1.210762 1 C s
Vector 135 Occ=0.000000D+00 E= 4.443374D+00
MO Center= 5.3D-03, 4.7D-02, 6.8D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.599296 1 C s 39 3.200332 2 C s
139 2.760931 9 H s 43 -2.517333 2 C s
68 -2.300831 3 C s 119 -2.172193 7 H s
82 -2.097524 3 C dxx 129 1.799149 8 H s
54 1.354972 2 C dxy 64 -1.307708 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643320D+00
MO Center= 7.3D-01, -3.4D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.337282 1 C s 43 -3.733025 2 C s
129 -2.447647 8 H s 53 -2.009704 2 C dxx
85 2.017018 3 C dyy 68 1.932454 3 C s
44 1.919373 2 C px 35 -1.903622 2 C s
139 -1.865275 9 H s 6 1.726351 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913780D+00
MO Center= 6.1D-02, 3.5D-01, -1.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.251788 1 C s 53 -2.183401 2 C dxx
10 -1.925090 1 C s 139 -1.906701 9 H s
24 1.750074 1 C dxx 7 1.663909 1 C px
36 1.532416 2 C px 82 1.424444 3 C dxx
64 1.414348 3 C s 29 1.394548 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.057870D+00
MO Center= -6.2D-01, 6.0D-02, -1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.161183 1 C s 44 1.110591 2 C px
9 1.006248 1 C pz 22 0.953512 1 C dyz
73 -0.884838 3 C px 43 -0.829426 2 C s
99 0.801091 5 H s 66 0.744702 3 C py
130 -0.743260 8 H s 20 -0.696835 1 C dxz
Vector 139 Occ=0.000000D+00 E= 5.065291D+00
MO Center= -4.6D-01, -8.1D-02, 6.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.461575 2 C px 14 1.339499 1 C s
9 -1.078296 1 C pz 66 0.877023 3 C py
74 -0.862482 3 C py 73 -0.857313 3 C px
130 -0.823562 8 H s 109 0.772069 6 H s
22 -0.733016 1 C dyz 140 0.710450 9 H s
Vector 140 Occ=0.000000D+00 E= 5.182069D+00
MO Center= 2.3D-01, -1.1D-01, 2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.164353 2 C s 54 -2.960112 2 C dxy
37 -2.597532 2 C py 72 -2.473672 3 C s
66 -2.376445 3 C py 119 2.355496 7 H s
83 1.764150 3 C dxy 139 -1.719232 9 H s
39 -1.551847 2 C s 65 1.430099 3 C px
Vector 141 Occ=0.000000D+00 E= 5.217806D+00
MO Center= -1.7D-01, -3.3D-02, -2.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.589138 2 C dyy 119 -2.107645 7 H s
82 -1.987567 3 C dxx 54 1.774699 2 C dxy
35 1.715063 2 C s 64 -1.436698 3 C s
45 1.346362 2 C py 72 1.319019 3 C s
8 1.276281 1 C py 89 1.192987 4 H s
Vector 142 Occ=0.000000D+00 E= 8.654905D+00
MO Center= 7.0D-01, -2.1D-01, 8.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.355178 2 C s 64 -5.372937 3 C s
39 -4.748125 2 C s 35 -4.436733 2 C s
68 -3.492106 3 C s 14 -2.790998 1 C s
72 -2.361665 3 C s 76 2.295953 3 C dxx
79 2.266669 3 C dyy 81 2.272094 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812623D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.151237 1 C s 6 6.673705 1 C s
21 -3.166117 1 C dyy 23 -3.177126 1 C dzz
18 -3.132743 1 C dxx 27 -2.497860 1 C dyy
24 -2.393320 1 C dxx 29 -2.400202 1 C dzz
43 -2.257758 2 C s 14 1.857580 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948844D+00
MO Center= 6.3D-01, -1.6D-01, 7.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.753815 2 C s 68 -5.901991 3 C s
35 4.407778 2 C s 64 -4.266144 3 C s
43 -3.762371 2 C s 72 3.767115 3 C s
50 -2.317028 2 C dyy 52 -2.306412 2 C dzz
47 -2.272186 2 C dxx 79 2.194725 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465352D+01
MO Center= 6.9D-01, -2.7D-01, 8.8D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.189096 2 C s 64 -5.094888 3 C s
39 -4.989863 2 C s 68 -4.792369 3 C s
35 -3.402349 2 C s 14 -3.353984 1 C s
60 3.346225 3 C s 31 2.809067 2 C s
72 -2.173134 3 C s 79 2.012539 3 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532372D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.661935 1 C s 6 5.674108 1 C s
2 -4.375518 1 C s 39 -3.657148 2 C s
27 -2.761580 1 C dyy 23 -2.686039 1 C dzz
21 -2.668672 1 C dyy 18 -2.625478 1 C dxx
24 -2.606380 1 C dxx 29 -2.575489 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561965D+01
MO Center= 5.9D-01, -1.2D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.780587 2 C s 68 -6.665717 3 C s
43 -5.510755 2 C s 72 4.886413 3 C s
35 4.166001 2 C s 64 -3.640956 3 C s
31 -3.345259 2 C s 60 3.007800 3 C s
53 -2.495948 2 C dxx 58 -2.255221 2 C dzz
center of mass
--------------
x = 0.05155358 y = -0.00248042 z = 0.00587782
moments of inertia (a.u.)
------------------
69.490248861203 59.550385109733 -19.474357946645
59.550385109733 165.260226038114 9.815233702472
-19.474357946645 9.815233702472 218.185633666479
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.135760 -0.067880 -0.067880 -0.000000
1 0 1 0 0.089001 0.044500 0.044500 -0.000000
1 0 0 1 -0.015070 -0.007535 -0.007535 -0.000000
2 2 0 0 -14.578850 -57.998562 -57.998562 101.418275
2 1 1 0 0.030941 17.765240 17.765240 -35.499538
2 1 0 1 0.196096 -6.029919 -6.029919 12.255934
2 0 2 0 -14.279502 -28.820427 -28.820427 43.361351
2 0 1 1 -0.124788 3.015918 3.015918 -6.156623
2 0 0 2 -16.350246 -11.806042 -11.806042 7.261838
Task times cpu: 17.4s wall: 18.0s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17399379 0.38215192 -0.14265625
2 C 6.0000 0.31641121 0.35219092 0.00654575
3 C 6.0000 1.05025721 -0.74395208 0.15814675
4 H 1.0000 -1.57438679 -0.61934408 -0.31575325
5 H 1.0000 -1.46599979 0.98876692 -1.00381825
6 H 1.0000 -1.65646279 0.79582192 0.74254775
7 H 1.0000 0.81588821 1.31636892 -0.00427125
8 H 1.0000 0.60047421 -1.72933608 0.17744775
9 H 1.0000 2.12443921 -0.69462208 0.27162975
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8671502875
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22839
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53986
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62062
18 Bend 4 1 6 108.32885
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -11.58220
24 Torsion 3 2 1 5 -130.00216
25 Torsion 3 2 1 6 109.48323
26 Torsion 4 1 2 7 168.97583
27 Torsion 5 1 2 7 50.55587
28 Torsion 6 1 2 7 -69.95874
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17399379 0.38215192 -0.14265625
C 0.31641121 0.35219092 0.00654575
C 1.05025721 -0.74395208 0.15814675
H -1.57438679 -0.61934408 -0.31575325
H -1.46599979 0.98876692 -1.00381825
H -1.65646279 0.79582192 0.74254775
H 0.81588821 1.31636892 -0.00427125
H 0.60047421 -1.72933608 0.17744775
H 2.12443921 -0.69462208 0.27162975
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 887.8
Time prior to 1st pass: 887.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9512244783 -1.89D+02 4.04D-04 8.16D-03 892.0
d= 0,ls=0.0,diis 2 -117.9527257253 -1.50D-03 5.34D-05 5.33D-05 896.4
d= 0,ls=0.0,diis 3 -117.9527410849 -1.54D-05 9.77D-06 1.27D-06 900.5
d= 0,ls=0.0,diis 4 -117.9527409480 1.37D-07 5.24D-06 2.54D-06 904.7
Total DFT energy = -117.952740947998
One electron energy = -297.148260326259
Coulomb energy = 126.836972044530
Exchange-Corr. energy = -18.508602953792
Nuclear repulsion energy = 70.867150287523
Numeric. integr. density = 24.000003857869
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017917D+01
MO Center= 3.2D-01, 3.5D-01, 6.6D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564830 2 C s 31 0.452873 2 C s
39 0.068492 2 C s 43 -0.056386 2 C s
72 0.034101 3 C s 35 0.029979 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016948D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452965 1 C s
10 0.058936 1 C s 6 0.035787 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016322D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564846 3 C s 60 0.452959 3 C s
68 0.057891 3 C s 64 0.036735 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910837D-01
MO Center= 8.1D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343858 2 C s 64 0.256580 3 C s
6 0.252503 1 C s 39 0.139640 2 C s
31 -0.128663 2 C s 68 0.098239 3 C s
60 -0.096756 3 C s 2 -0.093387 1 C s
30 -0.086648 2 C s 10 0.079820 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897659D-01
MO Center= -2.6D-01, 1.0D-02, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342332 1 C s 64 -0.306871 3 C s
10 0.148794 1 C s 2 -0.126206 1 C s
68 -0.118426 3 C s 36 -0.111951 2 C px
60 0.110422 3 C s 1 -0.084203 1 C s
99 0.083817 5 H s 109 0.081815 6 H s
Vector 6 Occ=2.000000D+00 E=-5.579182D-01
MO Center= 3.8D-01, -7.9D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300952 2 C s 64 -0.232595 3 C s
119 0.140384 7 H s 39 0.132979 2 C s
6 -0.129265 1 C s 129 -0.116673 8 H s
66 0.115027 3 C py 118 0.114477 7 H s
68 -0.110618 3 C s 31 -0.101746 2 C s
Vector 7 Occ=2.000000D+00 E=-4.710412D-01
MO Center= 4.8D-01, -7.2D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206198 3 C px 139 0.173087 9 H s
37 0.159698 2 C py 61 0.152298 3 C px
138 0.126057 9 H s 8 0.122476 1 C py
119 0.122762 7 H s 33 0.118076 2 C py
69 0.098685 3 C px 7 -0.093112 1 C px
Vector 8 Occ=2.000000D+00 E=-4.265546D-01
MO Center= 3.8D-02, -3.8D-01, 1.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.227276 3 C py 129 -0.181626 8 H s
36 0.175346 2 C px 62 0.167089 3 C py
7 -0.160330 1 C px 89 0.127767 4 H s
37 -0.125485 2 C py 128 -0.125040 8 H s
32 0.123011 2 C px 70 0.118094 3 C py
Vector 9 Occ=2.000000D+00 E=-4.199495D-01
MO Center= -1.2D+00, 5.4D-01, -4.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276080 1 C pz 109 0.212854 6 H s
5 0.197171 1 C pz 99 -0.171423 5 H s
13 0.164788 1 C pz 108 0.150515 6 H s
98 -0.120318 5 H s 38 0.104950 2 C pz
110 0.093679 6 H s 100 -0.078359 5 H s
Vector 10 Occ=2.000000D+00 E=-3.746492D-01
MO Center= -5.6D-01, 1.2D-01, -1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.228260 1 C py 89 -0.178262 4 H s
4 0.164282 1 C py 99 0.156476 5 H s
65 -0.153193 3 C px 12 0.151682 1 C py
37 -0.124980 2 C py 88 -0.121993 4 H s
139 -0.118975 9 H s 61 -0.111673 3 C px
Vector 11 Occ=2.000000D+00 E=-3.498438D-01
MO Center= 3.3D-01, -4.7D-02, 2.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.177743 7 H s 7 0.176671 1 C px
36 -0.169065 2 C px 129 -0.144883 8 H s
139 0.135496 9 H s 118 -0.131555 7 H s
37 -0.129696 2 C py 3 0.122244 1 C px
65 0.119616 3 C px 32 -0.116044 2 C px
Vector 12 Occ=2.000000D+00 E=-2.634349D-01
MO Center= 5.3D-01, -1.7D-01, 7.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274356 3 C pz 38 0.253585 2 C pz
71 0.235561 3 C pz 42 0.211160 2 C pz
63 0.183121 3 C pz 34 0.167958 2 C pz
109 -0.099914 6 H s 110 -0.086126 6 H s
99 0.083365 5 H s 9 -0.077416 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.613504D-03
MO Center= -6.0D-01, 5.0D-01, -8.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.108133 1 C s 43 -3.700703 2 C s
72 2.472994 3 C s 44 1.817658 2 C px
121 -1.631776 7 H s 45 1.277390 2 C py
101 -1.042580 5 H s 131 -1.044303 8 H s
111 -1.005615 6 H s 91 -0.982809 4 H s
Vector 14 Occ=0.000000D+00 E= 1.106059D-05
MO Center= 5.5D-01, -3.3D-01, 9.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.857233 2 C pz 72 -0.812703 3 C s
75 -0.766854 3 C pz 43 0.683141 2 C s
111 -0.589757 6 H s 42 0.421669 2 C pz
91 0.386802 4 H s 71 -0.356716 3 C pz
101 0.322789 5 H s 45 -0.309050 2 C py
Vector 15 Occ=0.000000D+00 E= 1.550800D-02
MO Center= 5.1D-01, 3.3D-01, 4.1D-04, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.052857 1 C s 121 2.259765 7 H s
72 -1.791848 3 C s 141 1.799483 9 H s
43 -1.702085 2 C s 91 -1.604585 4 H s
45 -0.910994 2 C py 111 -0.708377 6 H s
101 -0.607632 5 H s 73 -0.601971 3 C px
Vector 16 Occ=0.000000D+00 E= 1.750078D-02
MO Center= 5.0D-01, -1.0D+00, 4.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.715576 3 C s 43 -4.092132 2 C s
131 -2.543527 8 H s 101 1.181423 5 H s
141 -1.168094 9 H s 121 1.071227 7 H s
111 0.781739 6 H s 15 0.482847 1 C px
73 -0.464665 3 C px 45 0.374096 2 C py
Vector 17 Occ=0.000000D+00 E= 3.482158D-02
MO Center= -1.4D+00, 1.4D+00, 2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.815128 6 H s 43 -3.290562 2 C s
72 3.129461 3 C s 101 -3.115281 5 H s
17 -1.675809 1 C pz 45 1.190141 2 C py
91 -0.843003 4 H s 73 -0.809087 3 C px
14 0.612294 1 C s 46 0.463042 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.502480D-02
MO Center= 7.6D-01, -1.1D-01, 3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.746467 9 H s 121 5.261744 7 H s
131 4.470390 8 H s 73 3.774084 3 C px
44 -2.961379 2 C px 45 -2.908960 2 C py
43 -2.622274 2 C s 74 2.405603 3 C py
101 -1.625088 5 H s 111 -1.211679 6 H s
Vector 19 Occ=0.000000D+00 E= 5.597595D-02
MO Center= -9.1D-01, -1.0D+00, -3.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.429267 4 H s 131 -3.954977 8 H s
72 -2.999646 3 C s 101 -2.590957 5 H s
43 2.476411 2 C s 141 2.086897 9 H s
16 1.960824 1 C py 44 1.588628 2 C px
74 -1.589826 3 C py 111 -1.555398 6 H s
Vector 20 Occ=0.000000D+00 E= 7.856961D-02
MO Center= -4.4D-01, 1.4D-01, -3.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.205864 2 C s 72 -10.117733 3 C s
14 -7.842863 1 C s 45 -4.504938 2 C py
121 4.337943 7 H s 15 -3.504981 1 C px
16 2.777892 1 C py 44 -2.710988 2 C px
73 2.507724 3 C px 111 -2.302399 6 H s
Vector 21 Occ=0.000000D+00 E= 8.774502D-02
MO Center= 6.0D-01, -4.2D-01, 1.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.861292 2 C s 72 -4.946818 3 C s
14 -3.318961 1 C s 45 -2.308017 2 C py
101 -1.867947 5 H s 121 1.693120 7 H s
73 1.621988 3 C px 111 1.241617 6 H s
15 -0.934521 1 C px 44 -0.913243 2 C px
Vector 22 Occ=0.000000D+00 E= 9.211042D-02
MO Center= -7.0D-01, -2.1D-01, 8.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.077086 2 C s 72 -7.716890 3 C s
17 -3.523194 1 C pz 45 -3.357718 2 C py
101 -2.610531 5 H s 14 -2.492295 1 C s
46 2.482780 2 C pz 74 -1.934332 3 C py
91 1.850425 4 H s 16 1.814359 1 C py
Vector 23 Occ=0.000000D+00 E= 9.924899D-02
MO Center= -3.8D-01, 1.1D+00, 2.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.466295 2 C s 14 -17.359282 1 C s
72 -11.657135 3 C s 45 -5.780285 2 C py
73 5.746413 3 C px 44 -5.420119 2 C px
121 5.140096 7 H s 15 -5.055253 1 C px
141 -4.669977 9 H s 131 3.671487 8 H s
Vector 24 Occ=0.000000D+00 E= 1.123523D-01
MO Center= 5.3D-01, -9.0D-02, 8.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.496732 2 C s 14 -11.345420 1 C s
44 -5.812837 2 C px 73 4.248267 3 C px
72 -3.043843 3 C s 74 -2.190584 3 C py
15 -2.098865 1 C px 121 2.056161 7 H s
141 -2.017198 9 H s 91 1.796268 4 H s
Vector 25 Occ=0.000000D+00 E= 1.220419D-01
MO Center= -8.4D-01, 5.0D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.316898 1 C s 72 4.182196 3 C s
43 -3.662631 2 C s 91 -3.560716 4 H s
44 3.464229 2 C px 101 -2.836479 5 H s
45 2.549371 2 C py 111 -2.286754 6 H s
141 -2.276453 9 H s 121 -2.081406 7 H s
Vector 26 Occ=0.000000D+00 E= 1.376542D-01
MO Center= 2.7D-01, 7.6D-02, 7.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.833302 1 C s 72 -14.821415 3 C s
44 11.932692 2 C px 15 6.889763 1 C px
74 -6.123920 3 C py 121 -5.008840 7 H s
111 2.882552 6 H s 16 -2.578050 1 C py
131 -2.270415 8 H s 101 2.242263 5 H s
Vector 27 Occ=0.000000D+00 E= 1.382070D-01
MO Center= 2.6D-01, -1.3D-01, -4.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.076187 1 C s 72 -6.883479 3 C s
43 -6.619121 2 C s 44 5.582232 2 C px
74 -4.622696 3 C py 131 -4.435150 8 H s
91 -3.646974 4 H s 121 3.547598 7 H s
15 2.651242 1 C px 141 2.330901 9 H s
Vector 28 Occ=0.000000D+00 E= 1.445417D-01
MO Center= 2.7D-01, -4.5D-01, -3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.151390 3 C s 101 4.273736 5 H s
131 -3.405981 8 H s 111 -3.266700 6 H s
17 2.705036 1 C pz 43 -2.537442 2 C s
141 -2.434568 9 H s 91 2.254532 4 H s
14 -2.220552 1 C s 68 -1.996085 3 C s
Vector 29 Occ=0.000000D+00 E= 1.462545D-01
MO Center= 4.3D-01, -1.1D+00, 6.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.383874 8 H s 43 5.810242 2 C s
72 -5.564521 3 C s 44 -5.246108 2 C px
14 -4.387898 1 C s 91 -3.718347 4 H s
74 3.405278 3 C py 111 -2.963863 6 H s
15 -2.818747 1 C px 68 2.524468 3 C s
Vector 30 Occ=0.000000D+00 E= 1.598440D-01
MO Center= 7.5D-01, 2.7D-01, 8.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.640292 3 C s 45 11.075168 2 C py
73 -9.876025 3 C px 14 -9.655698 1 C s
121 -9.482933 7 H s 141 9.146272 9 H s
131 -6.073254 8 H s 43 3.875712 2 C s
15 -3.387510 1 C px 16 -2.938802 1 C py
Vector 31 Occ=0.000000D+00 E= 1.664290D-01
MO Center= -3.7D-01, 1.1D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.961827 3 C s 43 -38.853956 2 C s
45 16.543333 2 C py 44 -16.106756 2 C px
74 14.148748 3 C py 14 -12.306726 1 C s
91 -10.004108 4 H s 16 -7.616878 1 C py
131 6.882776 8 H s 111 4.732257 6 H s
Vector 32 Occ=0.000000D+00 E= 1.853989D-01
MO Center= -9.3D-01, 5.1D-01, -5.9D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.408924 3 C s 43 5.278713 2 C s
101 3.352788 5 H s 131 3.030667 8 H s
73 2.602517 3 C px 100 -2.466761 5 H s
91 -2.388549 4 H s 141 -2.131103 9 H s
14 2.094942 1 C s 121 -1.850273 7 H s
Vector 33 Occ=0.000000D+00 E= 2.004068D-01
MO Center= -1.2D-01, 1.8D-01, 9.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.574421 3 C s 43 -13.664729 2 C s
14 -8.847806 1 C s 44 -6.148381 2 C px
73 -6.036086 3 C px 45 4.646763 2 C py
141 3.743228 9 H s 74 3.155621 3 C py
15 -2.816301 1 C px 110 2.171146 6 H s
Vector 34 Occ=0.000000D+00 E= 2.083786D-01
MO Center= 1.5D-01, -2.7D-01, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 35.905707 1 C s 43 -24.718708 2 C s
44 16.131179 2 C px 15 9.740911 1 C px
74 -5.587623 3 C py 72 -4.668062 3 C s
131 -4.086151 8 H s 68 3.790895 3 C s
130 -3.599510 8 H s 45 -2.405290 2 C py
Vector 35 Occ=0.000000D+00 E= 2.232285D-01
MO Center= 3.4D-01, -2.2D-03, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.625338 2 C s 72 -56.872748 3 C s
14 -21.077063 1 C s 45 -20.030769 2 C py
74 -10.307494 3 C py 73 6.703886 3 C px
121 6.475379 7 H s 16 5.506655 1 C py
15 -4.904418 1 C px 39 -4.388159 2 C s
Vector 36 Occ=0.000000D+00 E= 2.609589D-01
MO Center= -8.2D-02, 2.6D-01, 5.6D-03, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.692090 1 C s 44 15.322137 2 C px
72 -11.352033 3 C s 74 -6.887042 3 C py
121 -6.679491 7 H s 15 6.538882 1 C px
73 -6.142739 3 C px 131 -5.679253 8 H s
141 5.671014 9 H s 43 -5.607324 2 C s
Vector 37 Occ=0.000000D+00 E= 2.890485D-01
MO Center= -1.2D+00, 2.4D-01, -2.0D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.100504 1 C s 72 -19.464942 3 C s
45 -8.086118 2 C py 10 7.913128 1 C s
73 7.063397 3 C px 39 -5.319320 2 C s
110 -5.313995 6 H s 100 -5.051893 5 H s
90 -4.622525 4 H s 141 -3.806843 9 H s
Vector 38 Occ=0.000000D+00 E= 3.496308D-01
MO Center= 3.3D-01, -1.7D-01, 3.6D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.946271 2 C s 14 19.642848 1 C s
72 14.641805 3 C s 73 -13.046699 3 C px
45 12.872270 2 C py 44 12.610144 2 C px
121 -8.589171 7 H s 141 7.228255 9 H s
131 -7.070825 8 H s 10 5.668436 1 C s
Vector 39 Occ=0.000000D+00 E= 3.748989D-01
MO Center= 3.1D-01, -3.2D-01, 3.8D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.230985 3 C s 68 8.806543 3 C s
39 -7.535633 2 C s 14 6.117605 1 C s
44 5.445958 2 C px 74 -4.549891 3 C py
43 4.446864 2 C s 41 3.966139 2 C py
70 3.904756 3 C py 45 -2.899894 2 C py
Vector 40 Occ=0.000000D+00 E= 4.058643D-01
MO Center= 2.1D-01, -9.4D-02, 5.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.473924 2 C s 68 -6.381529 3 C s
14 -6.007054 1 C s 72 -5.770515 3 C s
45 -4.226819 2 C py 44 -2.710268 2 C px
15 -2.422694 1 C px 121 2.413699 7 H s
64 2.193467 3 C s 10 1.941001 1 C s
Vector 41 Occ=0.000000D+00 E= 4.336822D-01
MO Center= -6.0D-01, 1.1D-01, -2.2D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.233635 2 C s 14 -8.588892 1 C s
39 -5.041815 2 C s 10 -3.501068 1 C s
73 -3.106343 3 C px 141 2.931300 9 H s
110 2.584867 6 H s 74 -2.284063 3 C py
131 -2.222217 8 H s 130 -2.205977 8 H s
Vector 42 Occ=0.000000D+00 E= 4.414667D-01
MO Center= -4.8D-01, 1.5D-01, 9.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.348649 2 C s 14 -10.053544 1 C s
72 -9.887417 3 C s 10 -5.196834 1 C s
74 -3.522060 3 C py 100 3.153939 5 H s
45 -3.113181 2 C py 131 -2.462097 8 H s
141 2.415358 9 H s 68 2.171257 3 C s
Vector 43 Occ=0.000000D+00 E= 4.610957D-01
MO Center= 5.6D-01, 1.7D-01, 8.0D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.406097 2 C s 43 -5.588787 2 C s
14 -5.075849 1 C s 120 3.035425 7 H s
121 3.042536 7 H s 44 -2.849054 2 C px
10 -2.029053 1 C s 35 -1.890233 2 C s
140 1.872872 9 H s 45 -1.717034 2 C py
Vector 44 Occ=0.000000D+00 E= 4.727874D-01
MO Center= -9.2D-01, 3.2D-01, -1.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.282194 3 C s 43 10.456974 2 C s
45 -7.103419 2 C py 16 5.095464 1 C py
91 4.705701 4 H s 68 -4.601865 3 C s
74 -4.315867 3 C py 44 4.127597 2 C px
10 -3.662162 1 C s 131 -3.670325 8 H s
Vector 45 Occ=0.000000D+00 E= 5.067886D-01
MO Center= -2.5D-01, 1.2D-01, -2.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.368097 2 C s 72 -13.217508 3 C s
10 -6.893757 1 C s 45 -3.770195 2 C py
14 -3.328754 1 C s 39 2.515113 2 C s
6 2.194866 1 C s 73 1.909071 3 C px
100 1.731223 5 H s 130 1.547844 8 H s
Vector 46 Occ=0.000000D+00 E= 5.113155D-01
MO Center= -2.4D-02, -2.5D-02, 2.9D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.882628 1 C s 43 -8.389088 2 C s
72 5.797851 3 C s 39 -4.904763 2 C s
14 4.274008 1 C s 6 -3.688470 1 C s
130 -2.368197 8 H s 110 -2.194875 6 H s
120 2.096037 7 H s 27 -2.055427 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.270965D-01
MO Center= 5.4D-01, -9.0D-02, 5.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.845656 3 C s 45 2.130257 2 C py
43 -1.555953 2 C s 68 1.397491 3 C s
13 0.988493 1 C pz 120 -0.969304 7 H s
121 -0.931932 7 H s 14 -0.918764 1 C s
100 0.880413 5 H s 17 -0.794124 1 C pz
Vector 48 Occ=0.000000D+00 E= 5.392177D-01
MO Center= 3.1D-01, -5.9D-01, 9.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.255946 3 C s 68 -11.249295 3 C s
39 8.799003 2 C s 43 -8.123791 2 C s
10 -4.870096 1 C s 64 3.593582 3 C s
44 -3.564010 2 C px 14 -3.326070 1 C s
35 -2.989319 2 C s 121 2.599785 7 H s
Vector 49 Occ=0.000000D+00 E= 5.522755D-01
MO Center= 3.6D-01, 6.3D-02, 1.1D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.883244 2 C s 72 -12.320136 3 C s
10 7.756096 1 C s 68 -5.798543 3 C s
140 3.572461 9 H s 39 -3.330481 2 C s
14 -3.270734 1 C s 45 -3.179513 2 C py
74 -2.766833 3 C py 6 -2.572695 1 C s
Vector 50 Occ=0.000000D+00 E= 5.604063D-01
MO Center= -2.4D-01, 1.7D-01, 4.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.555744 1 C s 43 -4.750486 2 C s
39 4.305843 2 C s 10 3.248190 1 C s
44 2.845959 2 C px 110 -2.732029 6 H s
111 2.532516 6 H s 13 2.008194 1 C pz
120 -1.821901 7 H s 15 1.779326 1 C px
Vector 51 Occ=0.000000D+00 E= 5.629825D-01
MO Center= -2.9D-01, 2.9D-01, -5.0D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.364051 1 C s 44 7.137288 2 C px
72 -6.988683 3 C s 68 5.109943 3 C s
10 3.914960 1 C s 43 -3.655967 2 C s
15 3.447767 1 C px 100 -3.003616 5 H s
74 -2.853196 3 C py 39 2.788428 2 C s
Vector 52 Occ=0.000000D+00 E= 5.846749D-01
MO Center= -6.1D-01, -5.5D-01, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.519296 2 C s 72 -14.759498 3 C s
10 -9.871764 1 C s 45 -5.264908 2 C py
14 -5.230053 1 C s 68 4.871149 3 C s
90 4.400335 4 H s 39 -3.770709 2 C s
6 2.724321 1 C s 131 2.596602 8 H s
Vector 53 Occ=0.000000D+00 E= 5.996085D-01
MO Center= -5.1D-02, 1.6D-01, 1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.321091 2 C s 72 -3.515565 3 C s
39 -3.452877 2 C s 111 -2.112021 6 H s
101 2.055572 5 H s 13 -1.921129 1 C pz
10 1.696289 1 C s 14 -1.677663 1 C s
100 -1.353625 5 H s 68 1.340955 3 C s
Vector 54 Occ=0.000000D+00 E= 6.056162D-01
MO Center= -1.5D-01, 1.4D-01, -2.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.551048 2 C s 72 -17.880368 3 C s
39 -15.030677 2 C s 10 9.952116 1 C s
45 -5.825764 2 C py 14 -4.495959 1 C s
68 3.768254 3 C s 35 3.704927 2 C s
15 -3.520621 1 C px 11 3.380618 1 C px
Vector 55 Occ=0.000000D+00 E= 6.419508D-01
MO Center= 4.4D-01, 3.6D-02, 2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.618075 1 C s 43 2.729591 2 C s
39 -2.526403 2 C s 72 -2.364997 3 C s
110 -1.948590 6 H s 13 1.882750 1 C pz
6 -1.012101 1 C s 42 -0.988760 2 C pz
14 0.816807 1 C s 40 0.799104 2 C px
Vector 56 Occ=0.000000D+00 E= 6.754682D-01
MO Center= 4.8D-01, -9.2D-02, 3.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.459394 2 C s 14 3.404057 1 C s
39 2.188703 2 C s 10 -1.955223 1 C s
44 1.709383 2 C px 72 1.371749 3 C s
73 -1.254888 3 C px 42 -1.246734 2 C pz
13 1.192740 1 C pz 130 -1.039933 8 H s
Vector 57 Occ=0.000000D+00 E= 6.884150D-01
MO Center= 8.5D-01, -2.5D-01, 7.9D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.120705 1 C s 43 -15.355161 2 C s
44 10.920624 2 C px 73 -9.173382 3 C px
45 8.744079 2 C py 72 8.196672 3 C s
120 -6.403846 7 H s 121 -5.906255 7 H s
130 -5.805436 8 H s 131 -4.579097 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046031D-01
MO Center= -8.8D-01, 2.2D-01, -9.8D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.770161 1 C s 10 -9.775673 1 C s
43 -9.207805 2 C s 72 -7.408794 3 C s
44 5.421407 2 C px 15 4.657707 1 C px
40 -4.428120 2 C px 11 -3.988640 1 C px
39 4.002988 2 C s 45 -3.264061 2 C py
Vector 59 Occ=0.000000D+00 E= 7.245052D-01
MO Center= 7.2D-01, -1.9D-01, 6.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.235262 3 C s 43 22.162259 2 C s
39 -15.637529 2 C s 68 15.555921 3 C s
45 -7.295611 2 C py 41 6.722215 2 C py
74 -6.745176 3 C py 70 6.551498 3 C py
44 5.842199 2 C px 40 -5.209400 2 C px
Vector 60 Occ=0.000000D+00 E= 7.853602D-01
MO Center= -1.4D-01, 4.0D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.079911 1 C s 72 -4.435271 3 C s
41 4.274092 2 C py 68 3.503865 3 C s
43 -3.285886 2 C s 45 -3.082667 2 C py
119 -2.505449 7 H s 121 2.082178 7 H s
12 -2.016842 1 C py 15 1.525896 1 C px
Vector 61 Occ=0.000000D+00 E= 7.960433D-01
MO Center= 1.4D-01, -2.3D-01, -5.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.422484 2 C s 10 -4.710345 1 C s
43 -3.945461 2 C s 69 3.957907 3 C px
40 -3.709906 2 C px 68 -2.970325 3 C s
72 2.861584 3 C s 41 -2.691052 2 C py
73 -2.689090 3 C px 44 2.210730 2 C px
Vector 62 Occ=0.000000D+00 E= 8.628651D-01
MO Center= -1.2D+00, 2.9D-01, -1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.515562 3 C px 40 1.475750 2 C px
41 1.148287 2 C py 10 1.118126 1 C s
14 0.899075 1 C s 72 -0.778035 3 C s
68 0.743742 3 C s 139 0.709483 9 H s
120 -0.700034 7 H s 97 -0.687872 4 H pz
Vector 63 Occ=0.000000D+00 E= 9.151423D-01
MO Center= 1.0D+00, -9.6D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.773207 1 C s 69 3.614827 3 C px
40 -3.366353 2 C px 43 -3.288485 2 C s
44 2.809893 2 C px 70 2.175771 3 C py
39 1.875883 2 C s 139 -1.734297 9 H s
72 -1.715610 3 C s 15 1.384496 1 C px
Vector 64 Occ=0.000000D+00 E= 9.354848D-01
MO Center= 8.9D-02, 1.0D-01, 1.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.737011 3 C s 39 -1.380952 2 C s
42 -1.264468 2 C pz 43 -1.162133 2 C s
41 1.077127 2 C py 71 1.014750 3 C pz
86 0.858828 3 C dyz 147 -0.832768 9 H pz
14 0.807728 1 C s 69 -0.640765 3 C px
Vector 65 Occ=0.000000D+00 E= 9.416250D-01
MO Center= 2.4D-01, -3.1D-02, 2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.754594 1 C s 72 6.228742 3 C s
39 -5.905699 2 C s 40 5.788543 2 C px
11 3.245320 1 C px 45 3.054706 2 C py
14 -2.481255 1 C s 120 -1.811699 7 H s
69 -1.704066 3 C px 73 -1.193847 3 C px
Vector 66 Occ=0.000000D+00 E= 1.000395D+00
MO Center= 9.5D-03, 2.3D-01, 2.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.433196 1 C s 28 1.440230 1 C dyz
39 -1.305553 2 C s 10 1.258227 1 C s
99 1.111726 5 H s 26 -0.887208 1 C dxz
109 -0.732857 6 H s 127 -0.724882 7 H pz
57 0.711940 2 C dyz 6 -0.677249 1 C s
Vector 67 Occ=0.000000D+00 E= 1.011783D+00
MO Center= 7.1D-01, -4.5D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.008953 1 C s 39 -1.756626 2 C s
42 1.582902 2 C pz 71 -1.503362 3 C pz
137 1.151164 8 H pz 127 -0.936992 7 H pz
13 -0.920837 1 C pz 72 0.918022 3 C s
41 0.592688 2 C py 40 0.559896 2 C px
Vector 68 Occ=0.000000D+00 E= 1.054972D+00
MO Center= -4.0D-02, -9.6D-03, -4.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.464190 2 C s 10 -6.954790 1 C s
41 -4.517179 2 C py 35 -3.508346 2 C s
43 -3.310603 2 C s 68 -2.702515 3 C s
72 2.657541 3 C s 6 2.290052 1 C s
58 -2.251945 2 C dzz 27 1.943103 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.097006D+00
MO Center= -8.0D-01, 4.2D-02, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.032027 2 C s 72 -6.217159 3 C s
14 -4.644035 1 C s 45 -3.658373 2 C py
12 -3.103128 1 C py 68 -2.806094 3 C s
39 -2.632042 2 C s 16 2.272677 1 C py
91 1.909167 4 H s 89 -1.889147 4 H s
Vector 70 Occ=0.000000D+00 E= 1.105827D+00
MO Center= -1.9D-01, -1.5D-01, -4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.990735 2 C s 10 -2.525464 1 C s
43 -2.453528 2 C s 13 2.406128 1 C pz
68 1.701132 3 C s 72 1.658880 3 C s
109 -1.650430 6 H s 35 -1.591693 2 C s
99 1.593806 5 H s 28 1.417977 1 C dyz
Vector 71 Occ=0.000000D+00 E= 1.138227D+00
MO Center= 6.2D-02, -2.4D-01, 3.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.216268 1 C s 43 -5.285393 2 C s
68 4.049669 3 C s 70 3.668471 3 C py
40 -3.517054 2 C px 41 3.062233 2 C py
44 2.767106 2 C px 12 -2.308354 1 C py
35 -2.290037 2 C s 15 1.792262 1 C px
Vector 72 Occ=0.000000D+00 E= 1.160877D+00
MO Center= -4.2D-01, -3.6D-03, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.885310 1 C pz 43 2.526176 2 C s
72 -1.863239 3 C s 14 -1.750300 1 C s
84 1.409396 3 C dxz 12 1.401433 1 C py
109 -1.078733 6 H s 55 1.030607 2 C dxz
45 -0.985681 2 C py 68 -0.947735 3 C s
Vector 73 Occ=0.000000D+00 E= 1.180001D+00
MO Center= -8.9D-01, 2.3D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.699849 2 C s 10 5.425769 1 C s
72 5.182657 3 C s 11 4.146643 1 C px
35 -2.746079 2 C s 64 2.459561 3 C s
56 -2.405742 2 C dyy 14 1.931308 1 C s
53 -1.740167 2 C dxx 85 1.723251 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.198055D+00
MO Center= -2.7D-01, 1.3D-01, 6.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.294381 1 C s 68 3.969173 3 C s
39 -3.208303 2 C s 12 -2.512379 1 C py
64 -2.176258 3 C s 82 -1.964428 3 C dxx
45 1.806846 2 C py 120 -1.768595 7 H s
6 -1.601684 1 C s 40 1.505379 2 C px
Vector 75 Occ=0.000000D+00 E= 1.228020D+00
MO Center= -5.4D-02, 9.4D-02, 4.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.946205 3 C s 39 -3.387233 2 C s
64 -3.080764 3 C s 69 -2.353668 3 C px
85 -2.132983 3 C dyy 82 -1.906320 3 C dxx
41 1.864594 2 C py 87 -1.823221 3 C dzz
86 -1.591921 3 C dyz 109 -1.545806 6 H s
Vector 76 Occ=0.000000D+00 E= 1.263688D+00
MO Center= 1.9D-01, 4.7D-02, -2.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.525353 3 C s 64 -2.679695 3 C s
69 -2.071520 3 C px 39 -2.045648 2 C s
85 -1.896072 3 C dyy 72 -1.867489 3 C s
87 -1.863939 3 C dzz 82 -1.752331 3 C dxx
41 1.651025 2 C py 10 -1.579327 1 C s
Vector 77 Occ=0.000000D+00 E= 1.299293D+00
MO Center= 2.5D-01, -9.0D-02, 5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.866502 3 C s 72 -6.977274 3 C s
10 -5.791920 1 C s 43 5.538091 2 C s
39 -5.107694 2 C s 11 -3.148145 1 C px
40 -3.042576 2 C px 70 3.052284 3 C py
41 2.407735 2 C py 69 -2.121216 3 C px
Vector 78 Occ=0.000000D+00 E= 1.303347D+00
MO Center= -4.0D-01, 7.1D-01, -1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.062943 1 C s 68 -7.622123 3 C s
40 7.393202 2 C px 72 7.309047 3 C s
43 -5.337942 2 C s 70 -2.601839 3 C py
41 -2.583639 2 C py 11 2.217900 1 C px
44 -2.040286 2 C px 45 1.915903 2 C py
Vector 79 Occ=0.000000D+00 E= 1.385747D+00
MO Center= -4.3D-02, 2.4D-02, -2.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.637054 2 C s 43 -16.646952 2 C s
72 12.649697 3 C s 68 -7.802337 3 C s
41 -4.355443 2 C py 35 -3.895028 2 C s
58 -3.529926 2 C dzz 45 3.029525 2 C py
69 2.914083 3 C px 74 2.781408 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390914D+00
MO Center= -4.6D-01, 4.6D-01, -1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.081278 2 C s 43 -4.620178 2 C s
72 3.347592 3 C s 68 -2.834087 3 C s
13 -2.259234 1 C pz 57 -1.775283 2 C dyz
100 -1.576434 5 H s 110 1.569794 6 H s
84 1.462985 3 C dxz 109 1.398115 6 H s
Vector 81 Occ=0.000000D+00 E= 1.412114D+00
MO Center= -5.3D-01, 1.6D-01, 1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.331016 3 C s 43 -5.620920 2 C s
89 -2.772305 4 H s 10 -2.663944 1 C s
44 -2.554305 2 C px 27 2.526416 1 C dyy
74 2.352298 3 C py 6 2.164506 1 C s
45 2.171770 2 C py 12 -2.121964 1 C py
Vector 82 Occ=0.000000D+00 E= 1.421339D+00
MO Center= 3.5D-01, 1.0D-01, 7.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.477916 3 C s 72 -3.969954 3 C s
70 3.578062 3 C py 43 3.289708 2 C s
10 -3.265509 1 C s 41 3.272798 2 C py
83 -2.187316 3 C dxy 129 2.149427 8 H s
39 -1.883689 2 C s 25 -1.745852 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.443382D+00
MO Center= -6.3D-01, 1.4D-01, -1.6D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.141329 1 C dyz 109 -2.432057 6 H s
57 -2.259227 2 C dyz 99 2.244458 5 H s
10 -1.955550 1 C s 13 1.931841 1 C pz
41 -1.791072 2 C py 68 -1.551027 3 C s
44 -1.534969 2 C px 70 -1.351872 3 C py
Vector 84 Occ=0.000000D+00 E= 1.450760D+00
MO Center= -4.2D-01, -2.5D-01, -3.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.083831 1 C s 39 -7.093023 2 C s
72 -5.416889 3 C s 43 4.769828 2 C s
29 -4.577567 1 C dzz 6 -3.993039 1 C s
68 3.791424 3 C s 24 -3.330778 1 C dxx
99 2.617424 5 H s 44 2.361203 2 C px
Vector 85 Occ=0.000000D+00 E= 1.479130D+00
MO Center= 5.1D-01, -3.9D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.689505 3 C s 10 8.964641 1 C s
72 -7.066619 3 C s 39 -6.457210 2 C s
85 -4.769185 3 C dyy 64 -4.194017 3 C s
35 3.645547 2 C s 6 -3.477434 1 C s
27 -3.055915 1 C dyy 82 -3.022310 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511211D+00
MO Center= 5.9D-01, -1.1D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.316156 1 C s 68 7.391624 3 C s
43 -6.282178 2 C s 44 6.006024 2 C px
130 -3.893328 8 H s 39 -3.691432 2 C s
10 3.404201 1 C s 73 -3.190868 3 C px
45 2.929626 2 C py 121 -2.855240 7 H s
Vector 87 Occ=0.000000D+00 E= 1.521854D+00
MO Center= 1.1D-01, 3.3D-01, 4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.315108 2 C s 43 -4.741714 2 C s
14 4.197264 1 C s 26 -3.510312 1 C dxz
44 3.036500 2 C px 73 -2.874769 3 C px
45 2.793550 2 C py 120 -2.754581 7 H s
109 -2.731702 6 H s 72 2.462069 3 C s
Vector 88 Occ=0.000000D+00 E= 1.535504D+00
MO Center= 5.1D-01, 2.2D-01, -2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.827835 2 C s 43 -8.599483 2 C s
14 6.400147 1 C s 72 5.078554 3 C s
45 4.398875 2 C py 73 -4.036988 3 C px
44 3.651535 2 C px 120 -3.475140 7 H s
68 -2.985037 3 C s 70 -2.639668 3 C py
Vector 89 Occ=0.000000D+00 E= 1.553022D+00
MO Center= -5.6D-01, -6.0D-02, -5.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.637519 1 C s 43 -8.332081 2 C s
10 8.245128 1 C s 72 4.044032 3 C s
39 3.131930 2 C s 90 -2.833133 4 H s
68 -2.583775 3 C s 129 2.555147 8 H s
139 -2.409449 9 H s 24 -2.355855 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.591711D+00
MO Center= -8.7D-01, 1.8D-01, -7.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.842583 1 C s 72 -7.095523 3 C s
6 6.264646 1 C s 27 4.091604 1 C dyy
10 -3.925433 1 C s 29 3.644383 1 C dzz
99 -3.388118 5 H s 109 -3.069652 6 H s
11 -2.976271 1 C px 45 -2.853199 2 C py
Vector 91 Occ=0.000000D+00 E= 1.716286D+00
MO Center= -2.6D-01, 4.9D-01, -2.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.559253 1 C s 54 5.183148 2 C dxy
43 -4.559900 2 C s 25 4.354399 1 C dxy
10 -4.015264 1 C s 39 3.721451 2 C s
89 -3.421736 4 H s 6 3.123046 1 C s
56 -2.854610 2 C dyy 27 2.787530 1 C dyy
Vector 92 Occ=0.000000D+00 E= 1.855751D+00
MO Center= 1.8D-01, 1.3D-02, 2.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.711415 7 H s 56 7.044715 2 C dyy
82 -6.598691 3 C dxx 139 6.432045 9 H s
10 6.259559 1 C s 54 5.545969 2 C dxy
35 3.896833 2 C s 72 3.468361 3 C s
43 -2.999030 2 C s 64 -2.858024 3 C s
Vector 93 Occ=0.000000D+00 E= 1.995064D+00
MO Center= 4.2D-01, -2.3D-02, 4.9D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.608454 2 C dxx 64 -6.518101 3 C s
14 -6.375381 1 C s 129 6.376726 8 H s
6 -5.985697 1 C s 85 -5.949439 3 C dyy
43 5.751135 2 C s 10 5.679284 1 C s
82 -5.366546 3 C dxx 35 4.717447 2 C s
Vector 94 Occ=0.000000D+00 E= 2.582060D+00
MO Center= -9.3D-01, 4.4D-01, -1.7D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.226097 2 C s 99 -2.798008 5 H s
72 -2.772798 3 C s 109 2.091555 6 H s
13 -1.598585 1 C pz 17 1.154314 1 C pz
98 1.070153 5 H s 39 -0.993735 2 C s
45 -0.939847 2 C py 111 -0.910693 6 H s
Vector 95 Occ=0.000000D+00 E= 2.683078D+00
MO Center= -1.0D+00, -1.7D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.683454 2 C s 89 3.687739 4 H s
68 -3.479286 3 C s 10 -3.251007 1 C s
139 -2.766958 9 H s 82 2.365358 3 C dxx
12 2.220501 1 C py 35 -2.098011 2 C s
64 2.020165 3 C s 56 -2.004413 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.744864D+00
MO Center= 5.8D-01, -1.1D-02, 6.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.083419 7 H s 129 -3.477996 8 H s
39 3.020607 2 C s 35 -2.723745 2 C s
56 -2.563452 2 C dyy 68 -2.088811 3 C s
64 2.060086 3 C s 41 -1.926866 2 C py
72 1.824305 3 C s 10 -1.754992 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761595D+00
MO Center= 3.4D-01, 5.5D-02, 6.2D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.575184 5 H s 38 1.099174 2 C pz
109 -1.086537 6 H s 67 0.963940 3 C pz
34 -0.892747 2 C pz 26 -0.812420 1 C dxz
13 0.788588 1 C pz 63 -0.789634 3 C pz
39 -0.772119 2 C s 68 0.700056 3 C s
Vector 98 Occ=0.000000D+00 E= 2.811664D+00
MO Center= 5.1D-01, -2.2D-01, 1.2D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.585132 3 C s 139 3.603109 9 H s
14 -3.297885 1 C s 129 3.064989 8 H s
43 -2.937296 2 C s 68 -2.518396 3 C s
45 2.258155 2 C py 109 -2.227355 6 H s
99 -1.985543 5 H s 39 1.960565 2 C s
Vector 99 Occ=0.000000D+00 E= 2.897886D+00
MO Center= 7.1D-01, -3.2D-01, 8.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.283741 2 C pz 67 -1.249370 3 C pz
63 0.882113 3 C pz 34 -0.859962 2 C pz
86 -0.713866 3 C dyz 72 0.656509 3 C s
43 -0.569484 2 C s 26 -0.536986 1 C dxz
57 -0.529843 2 C dyz 84 0.522100 3 C dxz
Vector 100 Occ=0.000000D+00 E= 2.944117D+00
MO Center= 5.7D-01, -3.5D-01, 1.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.883606 9 H s 69 -2.955598 3 C px
6 -2.779880 1 C s 39 -2.760987 2 C s
89 2.598873 4 H s 53 2.171524 2 C dxx
35 2.142060 2 C s 119 -2.076769 7 H s
109 2.049442 6 H s 64 -1.912517 3 C s
Vector 101 Occ=0.000000D+00 E= 3.045440D+00
MO Center= -3.5D-01, 8.7D-02, -5.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.405628 1 C s 43 -4.655535 2 C s
129 3.954229 8 H s 64 -3.804144 3 C s
99 3.535968 5 H s 6 -3.415673 1 C s
109 3.374320 6 H s 85 -2.918620 3 C dyy
89 2.842204 4 H s 82 -2.643134 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113247D+00
MO Center= -1.8D-01, 1.8D-01, -8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.906602 5 H s 109 -1.148082 6 H s
13 1.140518 1 C pz 51 -0.819679 2 C dyz
28 0.806172 1 C dyz 89 -0.802146 4 H s
12 -0.787992 1 C py 78 -0.786245 3 C dxz
10 -0.729435 1 C s 54 -0.671895 2 C dxy
Vector 103 Occ=0.000000D+00 E= 3.154809D+00
MO Center= -2.7D-01, 6.1D-02, 4.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.973489 1 C s 109 -2.258930 6 H s
119 -1.852459 7 H s 40 1.544063 2 C px
53 1.506215 2 C dxx 35 1.417910 2 C s
70 -1.160905 3 C py 39 -1.007393 2 C s
14 -0.982883 1 C s 139 0.978783 9 H s
Vector 104 Occ=0.000000D+00 E= 3.162255D+00
MO Center= 5.2D-01, -4.0D-01, 9.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.327496 6 H s 26 1.206723 1 C dxz
80 1.167582 3 C dyz 13 -1.046322 1 C pz
49 0.820669 2 C dxz 99 -0.721738 5 H s
89 -0.699404 4 H s 86 -0.645717 3 C dyz
78 0.608160 3 C dxz 9 -0.581677 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.172590D+00
MO Center= 4.1D-01, -2.7D-01, 4.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.153140 2 C s 64 2.152243 3 C s
68 -1.941529 3 C s 82 1.856033 3 C dxx
139 -1.835204 9 H s 54 1.509819 2 C dxy
72 -1.439249 3 C s 39 -1.426833 2 C s
83 1.137809 3 C dxy 89 -1.129065 4 H s
Vector 106 Occ=0.000000D+00 E= 3.206280D+00
MO Center= -3.6D-02, 1.1D-01, 3.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.976814 1 C s 40 2.953822 2 C px
119 -2.403400 7 H s 41 1.869912 2 C py
69 -1.511880 3 C px 70 -1.457167 3 C py
99 -1.444155 5 H s 89 -1.410054 4 H s
11 1.273249 1 C px 85 -1.189228 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.228333D+00
MO Center= -5.0D-01, 1.4D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.128074 3 C s 14 1.505000 1 C s
89 1.435914 4 H s 43 -1.302143 2 C s
28 -1.080305 1 C dyz 25 -0.946627 1 C dxy
70 0.930168 3 C py 99 -0.886518 5 H s
45 0.769024 2 C py 40 -0.724014 2 C px
Vector 108 Occ=0.000000D+00 E= 3.242800D+00
MO Center= 2.0D-02, -8.5D-02, 6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.095448 3 C s 43 -2.259852 2 C s
41 2.128785 2 C py 69 -1.848814 3 C px
10 1.663620 1 C s 25 -1.554970 1 C dxy
83 -1.561102 3 C dxy 72 1.487912 3 C s
40 1.471139 2 C px 39 -1.265192 2 C s
Vector 109 Occ=0.000000D+00 E= 3.391655D+00
MO Center= 4.5D-01, -1.8D-01, 5.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.757242 1 C s 40 4.801609 2 C px
72 4.304602 3 C s 39 -3.112060 2 C s
11 2.606443 1 C px 43 -2.468064 2 C s
45 2.283437 2 C py 68 -2.020044 3 C s
85 -1.786279 3 C dyy 119 -1.744687 7 H s
Vector 110 Occ=0.000000D+00 E= 3.413105D+00
MO Center= -1.4D-01, 2.6D-01, -4.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.680113 3 C s 43 -2.228283 2 C s
10 1.997354 1 C s 68 -1.760873 3 C s
109 1.200946 6 H s 11 1.145853 1 C px
6 -1.133728 1 C s 40 1.075692 2 C px
27 -1.024365 1 C dyy 26 0.964000 1 C dxz
Vector 111 Occ=0.000000D+00 E= 3.439599D+00
MO Center= -6.2D-02, 1.8D-01, -1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.378103 3 C s 68 -3.883384 3 C s
43 -2.955121 2 C s 99 2.529466 5 H s
44 -2.456474 2 C px 41 -2.264725 2 C py
6 -1.949352 1 C s 39 1.952015 2 C s
109 1.812764 6 H s 74 1.727396 3 C py
Vector 112 Occ=0.000000D+00 E= 3.479369D+00
MO Center= 1.9D-01, -3.0D-01, 3.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.970481 9 H s 64 -1.969319 3 C s
65 -1.922812 3 C px 145 -1.694329 9 H px
82 -1.623183 3 C dxx 25 1.346017 1 C dxy
10 -1.020766 1 C s 85 -0.978627 3 C dyy
14 -0.947516 1 C s 140 0.932767 9 H s
Vector 113 Occ=0.000000D+00 E= 3.523985D+00
MO Center= -2.8D-01, 1.7D-01, -6.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.755380 1 C pz 129 -1.695197 8 H s
89 1.667353 4 H s 99 1.607336 5 H s
55 1.455034 2 C dxz 64 1.424241 3 C s
28 1.329193 1 C dyz 26 1.200728 1 C dxz
85 1.151954 3 C dyy 27 -1.068047 1 C dyy
Vector 114 Occ=0.000000D+00 E= 3.545230D+00
MO Center= -3.2D-01, 8.2D-02, 1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.990966 4 H s 129 -2.625058 8 H s
64 2.525558 3 C s 68 -1.968994 3 C s
8 1.885664 1 C py 85 1.762341 3 C dyy
12 1.646591 1 C py 139 -1.612602 9 H s
83 1.421290 3 C dxy 39 1.364787 2 C s
Vector 115 Occ=0.000000D+00 E= 3.595775D+00
MO Center= -8.9D-01, 2.9D-01, -9.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -3.403577 6 H s 9 3.174396 1 C pz
99 2.907780 5 H s 28 2.521301 1 C dyz
13 2.297518 1 C pz 43 1.632507 2 C s
26 -1.422070 1 C dxz 39 -1.295017 2 C s
72 -1.253851 3 C s 5 -1.236569 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.606000D+00
MO Center= 7.3D-03, 3.7D-02, -1.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.711309 2 C s 43 -2.352999 2 C s
119 -2.182488 7 H s 53 2.064070 2 C dxx
11 -1.919819 1 C px 14 1.801928 1 C s
66 -1.760007 3 C py 89 -1.751091 4 H s
35 1.714622 2 C s 99 1.679898 5 H s
Vector 117 Occ=0.000000D+00 E= 3.664520D+00
MO Center= -9.1D-02, -1.1D-02, -1.7D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.376016 3 C s 39 4.344113 2 C s
43 -4.233475 2 C s 129 4.250754 8 H s
85 -3.602940 3 C dyy 53 3.096116 2 C dxx
139 3.072240 9 H s 82 -2.950557 3 C dxx
14 2.611274 1 C s 35 2.324558 2 C s
Vector 118 Occ=0.000000D+00 E= 3.678550D+00
MO Center= 4.3D-01, -8.9D-02, 4.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.930801 2 C s 43 -1.570292 2 C s
89 1.382829 4 H s 72 1.278776 3 C s
41 -1.157139 2 C py 57 1.114258 2 C dyz
64 -1.100616 3 C s 68 -1.096574 3 C s
86 1.098736 3 C dyz 51 -1.039562 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.747526D+00
MO Center= 7.5D-02, 9.9D-02, -3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.708933 2 C dxy 83 -3.142069 3 C dxy
72 -2.373350 3 C s 37 2.292900 2 C py
119 -2.234185 7 H s 66 2.032628 3 C py
14 2.018743 1 C s 25 1.865310 1 C dxy
129 1.866233 8 H s 70 1.513212 3 C py
Vector 120 Occ=0.000000D+00 E= 3.794043D+00
MO Center= -7.4D-01, 1.4D-01, -1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.218104 1 C s 44 1.886970 2 C px
139 1.880950 9 H s 68 1.796027 3 C s
83 -1.654264 3 C dxy 41 1.621041 2 C py
129 1.503742 8 H s 40 -1.344438 2 C px
72 -1.348707 3 C s 6 -1.243429 1 C s
Vector 121 Occ=0.000000D+00 E= 3.818358D+00
MO Center= -5.3D-01, 6.0D-02, 6.2D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.321103 2 C dyy 119 -2.295983 7 H s
129 -2.193608 8 H s 43 1.860245 2 C s
14 -1.760130 1 C s 6 1.748077 1 C s
29 1.672313 1 C dzz 44 -1.607411 2 C px
83 1.566125 3 C dxy 40 1.543318 2 C px
Vector 122 Occ=0.000000D+00 E= 3.828840D+00
MO Center= 3.2D-01, -2.6D-01, 2.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.501149 9 H s 119 -4.336900 7 H s
82 -4.076557 3 C dxx 54 3.376770 2 C dxy
56 3.053150 2 C dyy 65 -2.320067 3 C px
37 1.746713 2 C py 68 1.670158 3 C s
35 1.631821 2 C s 145 -1.577853 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935955D+00
MO Center= 9.3D-01, -1.2D-01, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.831570 2 C s 72 -0.763331 3 C s
124 -0.696539 7 H pz 144 -0.659408 9 H pz
55 -0.633470 2 C dxz 134 -0.595589 8 H pz
127 0.572069 7 H pz 137 0.517935 8 H pz
49 0.503267 2 C dxz 86 0.504597 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.950813D+00
MO Center= -9.5D-01, 2.6D-01, 1.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.935317 3 C s 26 0.915937 1 C dxz
68 -0.784666 3 C s 109 0.754030 6 H s
43 0.723546 2 C s 112 0.668167 6 H px
9 -0.642208 1 C pz 102 -0.629729 5 H px
117 -0.591867 6 H pz 20 -0.581822 1 C dxz
Vector 125 Occ=0.000000D+00 E= 3.990848D+00
MO Center= 6.9D-01, -5.5D-01, 5.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.069639 2 C s 14 -1.721240 1 C s
10 -1.101880 1 C s 53 -0.854343 2 C dxx
56 0.843716 2 C dyy 143 -0.804113 9 H py
12 0.682631 1 C py 90 0.683995 4 H s
129 -0.634369 8 H s 119 -0.561553 7 H s
Vector 126 Occ=0.000000D+00 E= 3.996557D+00
MO Center= 1.2D+00, -3.7D-01, 2.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -0.912673 2 C s 14 0.895967 1 C s
84 -0.896430 3 C dxz 144 -0.884769 9 H pz
78 0.841843 3 C dxz 147 0.782298 9 H pz
57 0.494823 2 C dyz 55 0.456245 2 C dxz
127 -0.433728 7 H pz 124 0.418076 7 H pz
Vector 127 Occ=0.000000D+00 E= 4.010493D+00
MO Center= -2.4D-01, 1.3D-01, -6.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.154808 3 C s 43 -2.159011 2 C s
45 1.617286 2 C py 68 -1.555747 3 C s
10 1.356129 1 C s 54 -1.337198 2 C dxy
40 1.291478 2 C px 39 1.205564 2 C s
73 -0.987599 3 C px 56 -0.981399 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.021279D+00
MO Center= 1.1D-01, 1.0D-01, -4.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.821985 3 C s 43 -2.509951 2 C s
45 1.371882 2 C py 10 1.170852 1 C s
54 -1.159327 2 C dxy 40 1.054879 2 C px
56 -0.880452 2 C dyy 39 0.810467 2 C s
68 -0.800303 3 C s 73 -0.795507 3 C px
Vector 129 Occ=0.000000D+00 E= 4.050530D+00
MO Center= -5.8D-01, 2.0D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.472701 1 C s 72 -2.953279 3 C s
39 -2.904477 2 C s 68 1.539095 3 C s
129 -1.470532 8 H s 36 -1.317107 2 C px
119 1.316777 7 H s 89 -1.260406 4 H s
7 -1.204819 1 C px 27 1.175836 1 C dyy
Vector 130 Occ=0.000000D+00 E= 4.117639D+00
MO Center= -1.3D+00, 8.6D-02, -3.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.968687 1 C pz 94 0.885896 4 H pz
28 -0.848501 1 C dyz 97 -0.847889 4 H pz
14 -0.805182 1 C s 22 0.576951 1 C dyz
119 -0.569925 7 H s 9 -0.530364 1 C pz
20 0.532597 1 C dxz 103 0.532613 5 H py
Vector 131 Occ=0.000000D+00 E= 4.131315D+00
MO Center= -1.4D+00, 7.2D-01, 3.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.234786 1 C py 39 1.172017 2 C s
72 -0.854585 3 C s 116 -0.849813 6 H py
113 0.835486 6 H py 10 -0.805236 1 C s
41 -0.792298 2 C py 54 -0.713724 2 C dxy
27 0.636001 1 C dyy 8 -0.626693 1 C py
Vector 132 Occ=0.000000D+00 E= 4.150469D+00
MO Center= -1.1D-01, -1.5D-01, -5.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.783845 2 C s 119 3.362587 7 H s
10 -3.063457 1 C s 43 -2.975325 2 C s
56 -2.886973 2 C dyy 14 2.657158 1 C s
35 -2.451854 2 C s 82 1.896529 3 C dxx
54 -1.870549 2 C dxy 40 -1.704405 2 C px
Vector 133 Occ=0.000000D+00 E= 4.199366D+00
MO Center= 4.1D-01, -4.9D-01, 6.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.577207 3 C s 39 -3.265077 2 C s
72 -2.917181 3 C s 43 2.636697 2 C s
64 -1.797850 3 C s 70 1.789175 3 C py
10 -1.754903 1 C s 40 -1.541341 2 C px
56 1.469773 2 C dyy 35 1.446997 2 C s
Vector 134 Occ=0.000000D+00 E= 4.259533D+00
MO Center= -2.7D-01, 6.8D-01, -5.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.943593 3 C s 39 -3.350568 2 C s
41 2.297936 2 C py 53 1.991581 2 C dxx
72 -1.968081 3 C s 85 -1.742876 3 C dyy
14 1.588014 1 C s 129 1.342941 8 H s
43 1.307374 2 C s 40 -1.225694 2 C px
Vector 135 Occ=0.000000D+00 E= 4.442056D+00
MO Center= 8.7D-03, 4.4D-02, 5.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.443999 1 C s 39 3.221067 2 C s
139 2.756557 9 H s 43 -2.462087 2 C s
68 -2.314701 3 C s 119 -2.147728 7 H s
82 -2.090185 3 C dxx 129 1.789015 8 H s
54 1.356162 2 C dxy 64 -1.293406 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642986D+00
MO Center= 7.3D-01, -3.4D-01, 9.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.312426 1 C s 43 -3.752404 2 C s
129 -2.438774 8 H s 53 -2.003170 2 C dxx
85 2.007199 3 C dyy 68 1.947388 3 C s
44 1.908149 2 C px 35 -1.895669 2 C s
139 -1.843524 9 H s 6 1.707905 1 C s
Vector 137 Occ=0.000000D+00 E= 4.912833D+00
MO Center= 6.1D-02, 3.6D-01, -7.9D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.224516 1 C s 53 -2.176597 2 C dxx
10 -1.915718 1 C s 139 -1.892191 9 H s
24 1.738625 1 C dxx 7 1.664205 1 C px
36 1.523889 2 C px 64 1.408455 3 C s
82 1.413039 3 C dxx 29 1.374869 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.058225D+00
MO Center= -3.5D-01, -1.6D-01, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.334680 1 C s 44 1.249262 2 C px
43 -1.161768 2 C s 73 -1.063585 3 C px
22 0.893231 1 C dyz 66 0.871663 3 C py
130 -0.871312 8 H s 9 0.768564 1 C pz
45 0.712647 2 C py 140 0.713951 9 H s
Vector 139 Occ=0.000000D+00 E= 5.067066D+00
MO Center= -7.6D-01, 1.5D-01, 3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.346120 2 C px 9 1.269897 1 C pz
14 -1.128241 1 C s 72 1.093883 3 C s
109 -0.869294 6 H s 74 0.854873 3 C py
20 -0.802073 1 C dxz 22 0.787031 1 C dyz
66 -0.726348 3 C py 130 0.679567 8 H s
Vector 140 Occ=0.000000D+00 E= 5.180467D+00
MO Center= 8.9D-02, -1.2D-01, 4.3D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.168291 2 C s 54 -3.079391 2 C dxy
37 -2.531283 2 C py 119 2.481438 7 H s
72 -2.469005 3 C s 66 -2.347684 3 C py
139 -1.778698 9 H s 83 1.690971 3 C dxy
39 -1.511979 2 C s 129 -1.402874 8 H s
Vector 141 Occ=0.000000D+00 E= 5.211334D+00
MO Center= 8.9D-03, -2.7D-02, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.484542 2 C dyy 82 -1.819523 3 C dxx
119 -1.816634 7 H s 35 1.730445 2 C s
54 1.449226 2 C dxy 64 -1.421491 3 C s
45 1.263617 2 C py 65 1.187031 3 C px
8 1.148803 1 C py 73 -1.110291 3 C px
Vector 142 Occ=0.000000D+00 E= 8.654243D+00
MO Center= 7.0D-01, -2.1D-01, 8.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.367292 3 C s 43 5.212116 2 C s
39 -4.728977 2 C s 35 -4.445867 2 C s
68 -3.490625 3 C s 14 -2.787020 1 C s
76 2.294047 3 C dxx 79 2.264928 3 C dyy
81 2.270368 3 C dzz 47 2.222625 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.812137D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.122350 1 C s 6 6.670300 1 C s
21 -3.165160 1 C dyy 23 -3.176340 1 C dzz
18 -3.132011 1 C dxx 27 -2.497236 1 C dyy
24 -2.391939 1 C dxx 29 -2.401912 1 C dzz
43 -2.246122 2 C s 2 -1.796611 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948893D+00
MO Center= 6.3D-01, -1.6D-01, 7.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.750728 2 C s 68 -5.903515 3 C s
35 4.405346 2 C s 64 -4.271237 3 C s
43 -3.696739 2 C s 72 3.700448 3 C s
50 -2.315252 2 C dyy 52 -2.304585 2 C dzz
47 -2.270358 2 C dxx 79 2.195331 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.464883D+01
MO Center= 6.8D-01, -2.6D-01, 8.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.030841 2 C s 64 -5.077817 3 C s
39 -4.985533 2 C s 68 -4.778858 3 C s
35 -3.420850 2 C s 14 -3.338210 1 C s
60 3.337491 3 C s 31 2.818558 2 C s
81 2.010294 3 C dzz 53 1.999085 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532071D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.640230 1 C s 6 5.692560 1 C s
2 -4.385195 1 C s 39 -3.551709 2 C s
27 -2.764844 1 C dyy 23 -2.691674 1 C dzz
21 -2.674288 1 C dyy 18 -2.631741 1 C dxx
24 -2.608342 1 C dxx 29 -2.579208 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561855D+01
MO Center= 5.9D-01, -1.3D-01, 6.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.814500 2 C s 68 -6.694181 3 C s
43 -5.424263 2 C s 72 4.825539 3 C s
35 4.169512 2 C s 64 -3.660265 3 C s
31 -3.350482 2 C s 60 3.016640 3 C s
53 -2.490670 2 C dxx 58 -2.259550 2 C dzz
center of mass
--------------
x = 0.05154997 y = -0.00257095 z = 0.00589578
moments of inertia (a.u.)
------------------
69.498462973739 59.562135221307 -19.476894223663
59.562135221307 165.269627169843 9.823807818338
-19.476894223663 9.823807818338 218.182212369291
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.136269 -0.068134 -0.068134 0.000000
1 0 1 0 0.087814 0.043907 0.043907 -0.000000
1 0 0 1 -0.012300 -0.006150 -0.006150 -0.000000
2 2 0 0 -14.582177 -57.999682 -57.999682 101.417187
2 1 1 0 0.032258 17.771596 17.771596 -35.510934
2 1 0 1 0.193919 -6.032240 -6.032240 12.258400
2 0 2 0 -14.282182 -28.820610 -28.820610 43.359039
2 0 1 1 -0.130313 3.017393 3.017393 -6.165098
2 0 0 2 -16.345808 -11.809035 -11.809035 7.272263
Task times cpu: 17.5s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17399738 0.38203754 -0.14264371
2 C 6.0000 0.31640763 0.35207654 0.00655829
3 C 6.0000 1.05025363 -0.74406646 0.15815929
4 H 1.0000 -1.56536938 -0.60408446 -0.40276471
5 H 1.0000 -1.47012638 1.05850654 -0.94858871
6 H 1.0000 -1.66127838 0.71322454 0.77406629
7 H 1.0000 0.81588463 1.31625454 -0.00425871
8 H 1.0000 0.60047063 -1.72945046 0.17746029
9 H 1.0000 2.12443563 -0.69473646 0.27164229
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8656377355
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22838
12 Bend 2 1 5 110.81265
13 Bend 2 1 6 111.53986
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62063
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12106
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -16.58222
24 Torsion 3 2 1 5 -135.00216
25 Torsion 3 2 1 6 104.48324
26 Torsion 4 1 2 7 163.97581
27 Torsion 5 1 2 7 45.55587
28 Torsion 6 1 2 7 -74.95873
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17399738 0.38203754 -0.14264371
C 0.31640763 0.35207654 0.00655829
C 1.05025363 -0.74406646 0.15815929
H -1.56536938 -0.60408446 -0.40276471
H -1.47012638 1.05850654 -0.94858871
H -1.66127838 0.71322454 0.77406629
H 0.81588463 1.31625454 -0.00425871
H 0.60047063 -1.72945046 0.17746029
H 2.12443563 -0.69473646 0.27164229
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 905.5
Time prior to 1st pass: 905.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9509589019 -1.89D+02 4.02D-04 8.15D-03 909.7
d= 0,ls=0.0,diis 2 -117.9524632738 -1.50D-03 5.43D-05 5.36D-05 913.9
d= 0,ls=0.0,diis 3 -117.9524786970 -1.54D-05 1.01D-05 1.53D-06 918.1
d= 0,ls=0.0,diis 4 -117.9524785606 1.36D-07 5.50D-06 2.80D-06 922.3
Total DFT energy = -117.952478560618
One electron energy = -297.145804491208
Coulomb energy = 126.836407081920
Exchange-Corr. energy = -18.508718886793
Nuclear repulsion energy = 70.865637735464
Numeric. integr. density = 24.000004900856
Total iterative time = 16.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017909D+01
MO Center= 3.2D-01, 3.5D-01, 6.7D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564829 2 C s 31 0.452875 2 C s
39 0.068416 2 C s 43 -0.054709 2 C s
72 0.032317 3 C s 35 0.030025 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016937D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452968 1 C s
10 0.058643 1 C s 6 0.035738 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016315D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564846 3 C s 60 0.452958 3 C s
68 0.058007 3 C s 64 0.036705 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910419D-01
MO Center= 8.1D-02, 6.1D-02, 3.6D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343935 2 C s 64 0.256593 3 C s
6 0.252637 1 C s 39 0.139117 2 C s
31 -0.128665 2 C s 68 0.098317 3 C s
60 -0.096755 3 C s 2 -0.093388 1 C s
30 -0.086649 2 C s 10 0.080183 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897368D-01
MO Center= -2.6D-01, 1.0D-02, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342187 1 C s 64 -0.306977 3 C s
10 0.149008 1 C s 2 -0.126191 1 C s
68 -0.118122 3 C s 36 -0.111934 2 C px
60 0.110437 3 C s 1 -0.084193 1 C s
99 0.084362 5 H s 109 0.081313 6 H s
Vector 6 Occ=2.000000D+00 E=-5.578279D-01
MO Center= 3.8D-01, -7.9D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300980 2 C s 64 -0.232629 3 C s
119 0.140237 7 H s 39 0.133157 2 C s
6 -0.129360 1 C s 129 -0.116625 8 H s
66 0.115082 3 C py 118 0.114453 7 H s
68 -0.110683 3 C s 31 -0.101755 2 C s
Vector 7 Occ=2.000000D+00 E=-4.709364D-01
MO Center= 4.8D-01, -6.7D-02, 3.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206289 3 C px 139 0.173240 9 H s
37 0.159998 2 C py 61 0.152336 3 C px
138 0.126043 9 H s 119 0.122888 7 H s
8 0.122133 1 C py 33 0.118288 2 C py
69 0.098768 3 C px 7 -0.093029 1 C px
Vector 8 Occ=2.000000D+00 E=-4.266623D-01
MO Center= 3.5D-02, -3.7D-01, 1.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.226995 3 C py 129 -0.181499 8 H s
36 0.174218 2 C px 62 0.166848 3 C py
7 -0.160780 1 C px 37 -0.125186 2 C py
128 -0.124905 8 H s 89 0.123507 4 H s
32 0.122269 2 C px 70 0.117570 3 C py
Vector 9 Occ=2.000000D+00 E=-4.200857D-01
MO Center= -1.2D+00, 5.0D-01, -1.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276186 1 C pz 109 0.216185 6 H s
5 0.197274 1 C pz 13 0.165137 1 C pz
99 -0.158004 5 H s 108 0.152933 6 H s
98 -0.110825 5 H s 38 0.103591 2 C pz
110 0.094159 6 H s 89 -0.073192 4 H s
Vector 10 Occ=2.000000D+00 E=-3.745382D-01
MO Center= -5.6D-01, 1.4D-01, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.227785 1 C py 89 -0.172764 4 H s
99 0.167890 5 H s 4 0.163801 1 C py
65 -0.154012 3 C px 12 0.151575 1 C py
37 -0.123746 2 C py 98 0.119646 5 H s
139 -0.119738 9 H s 88 -0.118260 4 H s
Vector 11 Occ=2.000000D+00 E=-3.496278D-01
MO Center= 3.3D-01, -4.2D-02, 2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.178556 7 H s 7 0.176044 1 C px
36 -0.168105 2 C px 129 -0.144542 8 H s
139 0.134816 9 H s 118 -0.131913 7 H s
37 -0.130584 2 C py 3 0.121799 1 C px
65 0.118405 3 C px 32 -0.115409 2 C px
Vector 12 Occ=2.000000D+00 E=-2.633002D-01
MO Center= 5.3D-01, -1.7D-01, 8.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274486 3 C pz 38 0.253642 2 C pz
71 0.235617 3 C pz 42 0.211633 2 C pz
63 0.183130 3 C pz 34 0.167988 2 C pz
109 -0.102393 6 H s 110 -0.089436 6 H s
9 -0.077862 1 C pz 99 0.076817 5 H s
Vector 13 Occ=0.000000D+00 E=-4.597243D-03
MO Center= -6.0D-01, 4.9D-01, -7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.052359 1 C s 43 -3.678010 2 C s
72 2.468303 3 C s 44 1.802160 2 C px
121 -1.608935 7 H s 45 1.252386 2 C py
131 -1.054787 8 H s 101 -1.043463 5 H s
111 -1.007300 6 H s 91 -0.965242 4 H s
Vector 14 Occ=0.000000D+00 E=-7.207426D-04
MO Center= 5.2D-01, -3.3D-01, 9.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.037280 3 C s 43 -0.869061 2 C s
46 -0.835536 2 C pz 75 0.741908 3 C pz
111 0.631968 6 H s 91 -0.521711 4 H s
42 -0.416819 2 C pz 45 0.413899 2 C py
71 0.355731 3 C pz 16 -0.284081 1 C py
Vector 15 Occ=0.000000D+00 E= 1.548838D-02
MO Center= 5.1D-01, 3.5D-01, -8.6D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.066643 1 C s 121 2.296782 7 H s
72 -1.932124 3 C s 141 1.787396 9 H s
43 -1.593162 2 C s 91 -1.561347 4 H s
45 -0.982067 2 C py 111 -0.761785 6 H s
101 -0.604474 5 H s 73 -0.569485 3 C px
Vector 16 Occ=0.000000D+00 E= 1.750353D-02
MO Center= 5.0D-01, -9.9D-01, 1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.380236 3 C s 43 -3.799412 2 C s
131 -2.530870 8 H s 101 1.264876 5 H s
141 -1.193505 9 H s 121 1.110487 7 H s
111 0.647812 6 H s 15 0.488171 1 C px
73 -0.386919 3 C px 74 -0.323769 3 C py
Vector 17 Occ=0.000000D+00 E= 3.489867D-02
MO Center= -1.4D+00, 1.3D+00, 3.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.493818 2 C s 72 -4.226822 3 C s
111 -3.930151 6 H s 101 2.992497 5 H s
17 1.725285 1 C pz 45 -1.550991 2 C py
91 1.129500 4 H s 73 1.116422 3 C px
14 -0.852451 1 C s 74 -0.569400 3 C py
Vector 18 Occ=0.000000D+00 E= 4.516072D-02
MO Center= 7.9D-01, -1.3D-01, 3.9D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.792357 9 H s 121 -5.181257 7 H s
131 -4.580291 8 H s 73 -3.719935 3 C px
43 3.180461 2 C s 44 3.054771 2 C px
45 2.683451 2 C py 74 -2.549301 3 C py
101 1.608659 5 H s 111 1.066899 6 H s
Vector 19 Occ=0.000000D+00 E= 5.592816D-02
MO Center= -8.9D-01, -9.6D-01, -4.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 5.232136 4 H s 131 -3.838859 8 H s
101 -2.793341 5 H s 72 -2.040909 3 C s
141 1.983746 9 H s 16 1.834102 1 C py
44 1.519078 2 C px 43 1.404621 2 C s
74 -1.374191 3 C py 111 -1.249611 6 H s
Vector 20 Occ=0.000000D+00 E= 7.896355D-02
MO Center= -4.7D-01, 1.3D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.785257 2 C s 72 -8.575797 3 C s
14 -7.765934 1 C s 121 4.132795 7 H s
45 -3.837644 2 C py 15 -3.607504 1 C px
44 -2.871947 2 C px 111 -2.491348 6 H s
16 2.340460 1 C py 73 2.250968 3 C px
Vector 21 Occ=0.000000D+00 E= 8.789311D-02
MO Center= 5.6D-01, -4.1D-01, 1.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.355727 2 C s 72 -7.392267 3 C s
14 -5.107683 1 C s 45 -3.442537 2 C py
121 2.576797 7 H s 73 2.379420 3 C px
101 -2.043020 5 H s 15 -1.488853 1 C px
44 -1.446252 2 C px 16 1.294427 1 C py
Vector 22 Occ=0.000000D+00 E= 9.090613D-02
MO Center= -5.8D-01, -2.3D-01, 1.8D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.373053 2 C s 72 -10.348885 3 C s
45 -4.608444 2 C py 14 -3.688155 1 C s
17 -3.059754 1 C pz 101 -2.630019 5 H s
16 2.524862 1 C py 74 -2.468754 3 C py
91 2.411200 4 H s 46 2.307775 2 C pz
Vector 23 Occ=0.000000D+00 E= 1.000096D-01
MO Center= -4.0D-01, 1.1D+00, 8.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.272503 2 C s 14 -16.729356 1 C s
72 -10.872399 3 C s 73 5.462382 3 C px
45 -5.403620 2 C py 44 -5.187714 2 C px
15 -4.848843 1 C px 121 4.810215 7 H s
141 -4.519719 9 H s 131 3.620458 8 H s
Vector 24 Occ=0.000000D+00 E= 1.130220D-01
MO Center= 4.6D-01, -3.8D-02, 7.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.731484 2 C s 14 -11.110239 1 C s
44 -6.009266 2 C px 73 3.956407 3 C px
15 -2.194437 1 C px 141 -2.009892 9 H s
74 -1.774998 3 C py 121 1.764143 7 H s
46 -1.542721 2 C pz 68 1.536068 3 C s
Vector 25 Occ=0.000000D+00 E= 1.222249D-01
MO Center= -8.4D-01, 5.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.061730 1 C s 72 3.830235 3 C s
91 -3.455710 4 H s 44 3.431964 2 C px
43 -3.202629 2 C s 101 -2.954292 5 H s
141 -2.298530 9 H s 45 2.269378 2 C py
111 -2.239263 6 H s 121 -1.924679 7 H s
Vector 26 Occ=0.000000D+00 E= 1.376647D-01
MO Center= 2.7D-01, 6.5D-02, 9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.214087 1 C s 72 -14.895960 3 C s
44 12.112139 2 C px 15 6.999089 1 C px
74 -6.290283 3 C py 121 -4.920151 7 H s
111 3.037570 6 H s 16 -2.549943 1 C py
131 -2.471542 8 H s 101 2.142089 5 H s
Vector 27 Occ=0.000000D+00 E= 1.381193D-01
MO Center= 2.8D-01, -5.8D-02, -7.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.011921 1 C s 72 -7.504002 3 C s
43 -6.122974 2 C s 44 5.447399 2 C px
74 -4.574992 3 C py 131 -4.297037 8 H s
121 3.802412 7 H s 91 -3.560888 4 H s
15 2.603475 1 C px 45 -2.426379 2 C py
Vector 28 Occ=0.000000D+00 E= 1.439231D-01
MO Center= 3.1D-01, -4.7D-01, -3.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.785498 3 C s 101 4.263620 5 H s
14 -3.756628 1 C s 131 -3.281703 8 H s
111 -3.129041 6 H s 141 -2.849815 9 H s
17 2.722793 1 C pz 91 2.251567 4 H s
68 -2.079377 3 C s 43 -1.670377 2 C s
Vector 29 Occ=0.000000D+00 E= 1.464602D-01
MO Center= 3.9D-01, -1.1D+00, 6.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 6.753347 2 C px 131 -6.727927 8 H s
14 6.687782 1 C s 43 -5.109402 2 C s
74 -4.265577 3 C py 91 4.013097 4 H s
15 3.285681 1 C px 111 2.731646 6 H s
72 2.540412 3 C s 16 2.474590 1 C py
Vector 30 Occ=0.000000D+00 E= 1.598235D-01
MO Center= 6.7D-01, 2.3D-01, 9.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.475072 3 C s 45 11.734020 2 C py
14 -10.644255 1 C s 73 -10.163758 3 C px
121 -9.349492 7 H s 141 9.115916 9 H s
131 -6.030847 8 H s 15 -3.599384 1 C px
16 -3.089328 1 C py 91 -2.731335 4 H s
Vector 31 Occ=0.000000D+00 E= 1.654638D-01
MO Center= -1.7D-01, 1.2D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 50.997335 3 C s 43 -39.082134 2 C s
44 -15.744818 2 C px 45 15.255754 2 C py
74 13.752473 3 C py 14 -11.666601 1 C s
91 -8.918589 4 H s 16 -6.538130 1 C py
131 6.269538 8 H s 111 5.071934 6 H s
Vector 32 Occ=0.000000D+00 E= 1.837971D-01
MO Center= -9.0D-01, 3.8D-01, -6.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 3.625591 8 H s 101 3.601671 5 H s
43 3.428373 2 C s 91 -3.350209 4 H s
72 -2.626161 3 C s 121 -2.628623 7 H s
73 2.410289 3 C px 100 -2.401923 5 H s
141 -2.232355 9 H s 16 -1.846817 1 C py
Vector 33 Occ=0.000000D+00 E= 2.033444D-01
MO Center= -1.8D-01, 2.7D-01, 7.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.375735 3 C s 14 -11.999963 1 C s
43 -9.975502 2 C s 44 -7.276843 2 C px
73 -5.640097 3 C px 45 4.445633 2 C py
15 -3.675270 1 C px 141 3.586336 9 H s
74 3.492068 3 C py 110 2.446920 6 H s
Vector 34 Occ=0.000000D+00 E= 2.085357D-01
MO Center= 1.2D-01, -2.5D-01, 1.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.442904 1 C s 43 -22.042592 2 C s
44 14.945381 2 C px 15 8.825774 1 C px
74 -5.516128 3 C py 72 -5.069829 3 C s
131 -4.036551 8 H s 130 -3.688370 8 H s
68 3.610626 3 C s 45 -2.744321 2 C py
Vector 35 Occ=0.000000D+00 E= 2.218191D-01
MO Center= 3.3D-01, -2.5D-02, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.842021 2 C s 72 -54.916129 3 C s
14 -23.348363 1 C s 45 -19.118857 2 C py
74 -9.432574 3 C py 73 6.823177 3 C px
121 6.364015 7 H s 15 -5.646105 1 C px
16 4.892966 1 C py 39 -4.303050 2 C s
Vector 36 Occ=0.000000D+00 E= 2.602630D-01
MO Center= -1.5D-01, 2.7D-01, 2.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.249991 1 C s 44 15.337585 2 C px
72 -11.298099 3 C s 74 -6.777683 3 C py
15 6.715191 1 C px 43 -6.534753 2 C s
121 -6.534086 7 H s 73 -5.898782 3 C px
131 -5.528297 8 H s 141 5.474281 9 H s
Vector 37 Occ=0.000000D+00 E= 2.870379D-01
MO Center= -1.2D+00, 2.5D-01, -2.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.908274 1 C s 72 -16.533527 3 C s
10 8.058391 1 C s 45 -7.677650 2 C py
73 7.132287 3 C px 39 -5.520852 2 C s
110 -5.297734 6 H s 100 -4.900579 5 H s
90 -4.637132 4 H s 121 4.145560 7 H s
Vector 38 Occ=0.000000D+00 E= 3.488126D-01
MO Center= 3.2D-01, -1.7D-01, 3.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.868628 1 C s 43 -18.623376 2 C s
44 12.912300 2 C px 72 12.871764 3 C s
73 -12.785899 3 C px 45 12.069519 2 C py
121 -8.290337 7 H s 131 -7.178666 8 H s
141 7.178363 9 H s 10 5.718397 1 C s
Vector 39 Occ=0.000000D+00 E= 3.728507D-01
MO Center= 3.4D-01, -3.6D-01, -3.2D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.478743 3 C s 68 8.935276 3 C s
39 -7.631927 2 C s 14 6.458048 1 C s
44 5.679339 2 C px 74 -4.667177 3 C py
43 4.575800 2 C s 41 4.056679 2 C py
70 3.925066 3 C py 45 -2.896377 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060280D-01
MO Center= 1.6D-01, -3.6D-02, 4.8D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.653436 2 C s 72 -6.352151 3 C s
68 -6.239706 3 C s 14 -5.673110 1 C s
45 -4.519930 2 C py 121 2.562401 7 H s
44 -2.525127 2 C px 15 -2.277753 1 C px
64 2.213969 3 C s 10 1.933444 1 C s
Vector 41 Occ=0.000000D+00 E= 4.322572D-01
MO Center= -4.9D-01, 1.1D-01, -2.1D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.016910 2 C s 14 -8.642943 1 C s
39 -5.432748 2 C s 73 -3.559922 3 C px
10 -3.511167 1 C s 141 3.182823 9 H s
110 2.448954 6 H s 35 2.369532 2 C s
130 -2.317709 8 H s 131 -2.200453 8 H s
Vector 42 Occ=0.000000D+00 E= 4.418098D-01
MO Center= -2.9D-01, 1.6D-01, 7.6D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.618226 2 C s 72 -10.964070 3 C s
14 -9.638245 1 C s 10 -5.553087 1 C s
45 -3.873224 2 C py 74 -3.537925 3 C py
100 3.128062 5 H s 131 -2.347065 8 H s
141 2.284801 9 H s 120 2.128766 7 H s
Vector 43 Occ=0.000000D+00 E= 4.639171D-01
MO Center= 3.8D-01, 3.9D-02, 8.7D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.690290 2 C s 39 -5.922325 2 C s
14 3.383123 1 C s 44 2.958225 2 C px
120 -2.500458 7 H s 74 -2.357532 3 C py
121 -2.341885 7 H s 72 -2.145250 3 C s
17 2.010617 1 C pz 35 1.771675 2 C s
Vector 44 Occ=0.000000D+00 E= 4.703342D-01
MO Center= -1.0D+00, 4.5D-01, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.607639 3 C s 43 -9.005241 2 C s
45 6.811048 2 C py 16 -4.878991 1 C py
68 4.372414 3 C s 91 -4.380979 4 H s
74 3.735341 3 C py 44 -3.625650 2 C px
10 3.361695 1 C s 131 3.109845 8 H s
Vector 45 Occ=0.000000D+00 E= 5.078309D-01
MO Center= 2.2D-02, -7.0D-02, -1.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.802447 2 C s 72 -17.271824 3 C s
10 -9.919134 1 C s 45 -4.895754 2 C py
14 -4.722462 1 C s 39 3.665139 2 C s
6 3.097054 1 C s 73 2.379605 3 C px
130 2.129647 8 H s 100 1.872916 5 H s
Vector 46 Occ=0.000000D+00 E= 5.138589D-01
MO Center= -2.1D-01, 2.4D-02, 2.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.554895 1 C s 39 -4.135024 2 C s
14 3.164059 1 C s 6 -2.924827 1 C s
43 -2.587733 2 C s 110 -2.321747 6 H s
68 2.225299 3 C s 130 -1.828486 8 H s
120 1.813377 7 H s 13 1.705094 1 C pz
Vector 47 Occ=0.000000D+00 E= 5.261447D-01
MO Center= 5.3D-01, -1.7D-02, 3.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.315973 3 C s 45 2.691795 2 C py
68 1.685514 3 C s 43 -1.524304 2 C s
10 -1.494970 1 C s 120 -1.397485 7 H s
14 -1.323845 1 C s 121 -1.205932 7 H s
100 1.065524 5 H s 13 0.970871 1 C pz
Vector 48 Occ=0.000000D+00 E= 5.390573D-01
MO Center= 3.5D-01, -5.9D-01, 1.1D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.096669 3 C s 68 -11.123425 3 C s
39 8.531197 2 C s 43 -8.010318 2 C s
10 -5.145730 1 C s 64 3.608125 3 C s
44 -3.497884 2 C px 14 -3.230841 1 C s
35 -2.944378 2 C s 121 2.576599 7 H s
Vector 49 Occ=0.000000D+00 E= 5.514995D-01
MO Center= 1.3D-01, 1.1D-01, 1.2D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.465839 2 C s 72 -11.262664 3 C s
10 8.323829 1 C s 68 -5.515855 3 C s
140 3.458056 9 H s 39 -2.961503 2 C s
14 -2.826939 1 C s 6 -2.752266 1 C s
74 -2.705722 3 C py 45 -2.624638 2 C py
Vector 50 Occ=0.000000D+00 E= 5.603594D-01
MO Center= -2.2D-01, 3.7D-01, 4.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.617464 1 C s 43 -7.086683 2 C s
39 5.678638 2 C s 10 3.958325 1 C s
44 3.788732 2 C px 110 -2.700659 6 H s
111 2.409205 6 H s 120 -2.387484 7 H s
15 2.359288 1 C px 13 1.761572 1 C pz
Vector 51 Occ=0.000000D+00 E= 5.638365D-01
MO Center= -1.6D-01, 1.2D-01, -5.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.820083 1 C s 72 -6.479699 3 C s
44 6.278032 2 C px 68 5.619152 3 C s
100 -2.950124 5 H s 15 2.889639 1 C px
43 -2.705832 2 C s 101 2.583259 5 H s
10 2.557014 1 C s 74 -2.469402 3 C py
Vector 52 Occ=0.000000D+00 E= 5.830797D-01
MO Center= -6.5D-01, -5.3D-01, -1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.358587 2 C s 72 -13.735397 3 C s
10 -9.375189 1 C s 45 -4.698772 2 C py
68 4.716908 3 C s 14 -4.648633 1 C s
90 4.307352 4 H s 39 -3.549525 2 C s
131 2.620338 8 H s 6 2.572266 1 C s
Vector 53 Occ=0.000000D+00 E= 5.994790D-01
MO Center= -6.8D-02, 1.4D-01, 2.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.295504 2 C s 72 -6.018399 3 C s
39 -5.911112 2 C s 14 -3.148503 1 C s
10 2.921827 1 C s 111 -2.133683 6 H s
68 2.051013 3 C s 101 1.830806 5 H s
13 -1.641040 1 C pz 15 -1.635764 1 C px
Vector 54 Occ=0.000000D+00 E= 6.043202D-01
MO Center= -7.5D-02, 1.3D-01, -3.1D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.682195 2 C s 72 -16.052572 3 C s
39 -14.057427 2 C s 10 8.895754 1 C s
45 -5.519406 2 C py 14 -4.747414 1 C s
15 -3.470152 1 C px 35 3.454464 2 C s
68 3.450854 3 C s 44 -3.403955 2 C px
Vector 55 Occ=0.000000D+00 E= 6.431767D-01
MO Center= 4.1D-01, 3.0D-03, 3.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.715802 1 C s 43 3.422471 2 C s
39 -3.281556 2 C s 72 -3.006117 3 C s
110 -2.192421 6 H s 13 1.879560 1 C pz
6 -1.330121 1 C s 14 1.132670 1 C s
35 1.010302 2 C s 40 0.991449 2 C px
Vector 56 Occ=0.000000D+00 E= 6.754805D-01
MO Center= 4.6D-01, -8.3D-02, 1.5D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -4.690560 2 C s 14 4.580437 1 C s
39 3.071291 2 C s 10 -2.784750 1 C s
44 2.217045 2 C px 72 1.871817 3 C s
73 -1.602839 3 C px 45 1.327217 2 C py
130 -1.292110 8 H s 42 -1.199443 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.885671D-01
MO Center= 8.7D-01, -2.6D-01, 7.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.804367 1 C s 43 -14.330782 2 C s
44 10.652870 2 C px 73 -9.216024 3 C px
45 8.607127 2 C py 72 7.989920 3 C s
120 -6.327447 7 H s 121 -5.852227 7 H s
130 -5.813027 8 H s 10 4.821279 1 C s
Vector 58 Occ=0.000000D+00 E= 7.040721D-01
MO Center= -8.8D-01, 2.1D-01, -8.8D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.243291 1 C s 43 -10.196475 2 C s
10 -9.475047 1 C s 72 -6.478467 3 C s
44 5.698105 2 C px 15 4.718457 1 C px
40 -4.327337 2 C px 39 4.238393 2 C s
11 -3.937124 1 C px 110 -2.907978 6 H s
Vector 59 Occ=0.000000D+00 E= 7.239952D-01
MO Center= 7.3D-01, -1.9D-01, 5.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.676751 3 C s 43 21.538291 2 C s
39 -15.498463 2 C s 68 15.535085 3 C s
45 -6.962093 2 C py 41 6.690340 2 C py
74 -6.618862 3 C py 70 6.486524 3 C py
44 5.822201 2 C px 40 -5.156184 2 C px
Vector 60 Occ=0.000000D+00 E= 7.885461D-01
MO Center= 1.2D-01, 2.1D-01, -5.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.433092 1 C s 41 4.826257 2 C py
72 -4.587858 3 C s 68 4.448458 3 C s
45 -3.472946 2 C py 119 -2.944107 7 H s
39 -2.776020 2 C s 121 2.685478 7 H s
73 2.431746 3 C px 69 -2.363870 3 C px
Vector 61 Occ=0.000000D+00 E= 7.930130D-01
MO Center= -1.8D-01, 5.9D-03, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.953548 1 C s 39 5.264771 2 C s
43 -4.883862 2 C s 10 -4.223677 1 C s
40 -2.950042 2 C px 69 2.929909 3 C px
44 2.666298 2 C px 139 -2.174794 9 H s
11 -1.676082 1 C px 12 -1.623604 1 C py
Vector 62 Occ=0.000000D+00 E= 8.666482D-01
MO Center= -1.1D+00, 2.3D-01, -8.9D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.864034 3 C px 40 1.847015 2 C px
41 1.346609 2 C py 14 1.097741 1 C s
10 1.089844 1 C s 72 -0.953947 3 C s
70 -0.870795 3 C py 120 -0.864835 7 H s
139 0.859781 9 H s 129 -0.791235 8 H s
Vector 63 Occ=0.000000D+00 E= 9.162014D-01
MO Center= 1.1D+00, -9.8D-01, 1.7D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.183776 1 C s 69 3.543260 3 C px
43 -3.064705 2 C s 40 -3.040586 2 C px
44 2.657145 2 C px 70 2.116369 3 C py
39 2.044312 2 C s 139 -1.679983 9 H s
72 -1.496221 3 C s 129 1.371173 8 H s
Vector 64 Occ=0.000000D+00 E= 9.389092D-01
MO Center= 1.1D-01, 7.5D-02, 1.6D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.599352 2 C s 10 -2.864333 1 C s
72 -2.223265 3 C s 68 -2.154826 3 C s
43 1.763238 2 C s 41 -1.744638 2 C py
69 1.279356 3 C px 40 -1.272036 2 C px
45 -1.250536 2 C py 42 1.152789 2 C pz
Vector 65 Occ=0.000000D+00 E= 9.425135D-01
MO Center= 1.4D-01, -1.8D-02, 1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.451970 1 C s 39 -5.873525 2 C s
40 5.649460 2 C px 72 5.603556 3 C s
11 3.209263 1 C px 14 -3.171257 1 C s
45 2.644041 2 C py 120 -1.635496 7 H s
69 -1.594228 3 C px 68 -1.285693 3 C s
Vector 66 Occ=0.000000D+00 E= 9.941377D-01
MO Center= -3.3D-02, 3.8D-01, 5.1D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.979770 1 C s 10 1.713067 1 C s
39 -1.656696 2 C s 28 1.354279 1 C dyz
99 1.161634 5 H s 6 -0.955073 1 C s
27 -0.851154 1 C dyy 26 -0.837914 1 C dxz
127 -0.821242 7 H pz 100 -0.724848 5 H s
Vector 67 Occ=0.000000D+00 E= 1.012038D+00
MO Center= 7.7D-01, -6.3D-01, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.463490 1 C s 39 -2.168889 2 C s
71 -1.529610 3 C pz 42 1.453534 2 C pz
72 1.327877 3 C s 137 1.213075 8 H pz
40 0.900107 2 C px 13 -0.845530 1 C pz
127 -0.806061 7 H pz 41 0.732948 2 C py
Vector 68 Occ=0.000000D+00 E= 1.052984D+00
MO Center= -4.1D-02, -4.8D-03, -5.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.641052 2 C s 10 -5.532279 1 C s
41 -4.515730 2 C py 43 -3.774948 2 C s
35 -3.230088 2 C s 72 3.202924 3 C s
68 -2.832974 3 C s 58 -2.070629 2 C dzz
6 1.900328 1 C s 27 1.739695 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.095607D+00
MO Center= -8.2D-01, 6.6D-02, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.980985 2 C s 72 -5.984721 3 C s
14 -4.945319 1 C s 45 -3.485267 2 C py
68 -3.272472 3 C s 12 -2.892328 1 C py
16 2.146261 1 C py 10 -1.989189 1 C s
89 -1.852058 4 H s 39 -1.693320 2 C s
Vector 70 Occ=0.000000D+00 E= 1.105586D+00
MO Center= -1.5D-01, -1.3D-01, -5.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.847789 2 C s 10 -3.466700 1 C s
43 -2.734086 2 C s 13 2.176724 1 C pz
68 2.141666 3 C s 35 -2.034707 2 C s
72 1.698331 3 C s 40 -1.553228 2 C px
99 1.529219 5 H s 109 -1.461418 6 H s
Vector 71 Occ=0.000000D+00 E= 1.140291D+00
MO Center= 9.0D-02, -2.7D-01, 2.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.652758 1 C s 43 -4.347791 2 C s
68 3.515067 3 C s 70 3.514637 3 C py
40 -3.252492 2 C px 41 3.098768 2 C py
44 2.573775 2 C px 12 -2.150932 1 C py
35 -2.107028 2 C s 10 -1.711023 1 C s
Vector 72 Occ=0.000000D+00 E= 1.159024D+00
MO Center= -5.4D-01, 1.0D-01, -2.2D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.974511 2 C s 14 -3.081287 1 C s
13 2.970723 1 C pz 72 -2.555209 3 C s
12 2.066968 1 C py 68 -1.507216 3 C s
109 -1.440859 6 H s 41 -1.393310 2 C py
89 1.371904 4 H s 44 -1.266557 2 C px
Vector 73 Occ=0.000000D+00 E= 1.183717D+00
MO Center= -8.8D-01, 2.1D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.808348 1 C s 43 -5.461683 2 C s
72 5.062565 3 C s 11 4.220549 1 C px
35 -2.740199 2 C s 56 -2.398373 2 C dyy
64 2.387403 3 C s 14 1.830573 1 C s
53 -1.732355 2 C dxx 85 1.678254 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.199510D+00
MO Center= -2.4D-01, 1.3D-01, 9.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.965894 1 C s 68 4.435196 3 C s
39 -3.275056 2 C s 64 -2.543413 3 C s
12 -2.267172 1 C py 82 -2.157248 3 C dxx
40 1.754206 2 C px 120 -1.691470 7 H s
45 1.652774 2 C py 87 -1.446026 3 C dzz
Vector 75 Occ=0.000000D+00 E= 1.221645D+00
MO Center= -4.0D-02, 9.1D-02, 5.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.461902 3 C s 39 -3.097998 2 C s
64 -2.846141 3 C s 69 -2.440402 3 C px
43 -2.372808 2 C s 85 -2.010180 3 C dyy
41 1.849948 2 C py 87 -1.688938 3 C dzz
82 -1.679753 3 C dxx 109 -1.623728 6 H s
Vector 76 Occ=0.000000D+00 E= 1.271108D+00
MO Center= 3.2D-01, 4.0D-02, -1.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.802908 3 C s 64 -2.404988 3 C s
72 -1.930778 3 C s 85 -1.813757 3 C dyy
69 -1.749696 3 C px 87 -1.669581 3 C dzz
82 -1.648023 3 C dxx 83 -1.565054 3 C dxy
41 1.477850 2 C py 130 -1.466633 8 H s
Vector 77 Occ=0.000000D+00 E= 1.301285D+00
MO Center= 6.1D-02, -7.9D-02, 4.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.535901 3 C s 72 -7.953060 3 C s
10 -7.600789 1 C s 43 6.109971 2 C s
39 -4.945028 2 C s 40 -4.170244 2 C px
70 3.496396 3 C py 11 -3.378734 1 C px
41 2.849330 2 C py 29 2.318965 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.306556D+00
MO Center= -3.7D-01, 6.8D-01, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.936378 1 C s 40 6.815082 2 C px
68 -6.381986 3 C s 72 5.890445 3 C s
43 -4.275173 2 C s 41 -2.286273 2 C py
70 -2.276367 3 C py 44 -1.840550 2 C px
11 1.685079 1 C px 45 1.473604 2 C py
Vector 79 Occ=0.000000D+00 E= 1.384777D+00
MO Center= -1.4D-01, 7.7D-02, -9.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.026042 2 C s 43 -13.961127 2 C s
72 10.557245 3 C s 68 -6.369914 3 C s
41 -4.005789 2 C py 35 -3.172798 2 C s
58 -2.981426 2 C dzz 69 2.761039 3 C px
45 2.614784 2 C py 70 -2.437432 3 C py
Vector 80 Occ=0.000000D+00 E= 1.389542D+00
MO Center= -3.5D-01, 3.9D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.749786 2 C s 43 -8.990868 2 C s
72 6.567686 3 C s 68 -5.651988 3 C s
35 -2.530743 2 C s 56 -2.212291 2 C dyy
58 -2.095375 2 C dzz 24 -2.025665 1 C dxx
41 -1.896748 2 C py 6 -1.714393 1 C s
Vector 81 Occ=0.000000D+00 E= 1.411515D+00
MO Center= -5.7D-01, 1.4D-01, 1.2D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.254096 3 C s 43 -6.523511 2 C s
89 -2.585218 4 H s 45 2.490432 2 C py
74 2.378607 3 C py 44 -2.315865 2 C px
27 2.152072 1 C dyy 41 -1.951314 2 C py
12 -1.893722 1 C py 13 -1.857777 1 C pz
Vector 82 Occ=0.000000D+00 E= 1.418602D+00
MO Center= 3.4D-01, 1.1D-01, 1.3D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.607749 3 C s 10 -3.869863 1 C s
70 3.003688 3 C py 41 2.558728 2 C py
129 2.115915 8 H s 83 -1.942541 3 C dxy
72 -1.866502 3 C s 25 -1.780018 1 C dxy
139 -1.577059 9 H s 130 1.556388 8 H s
Vector 83 Occ=0.000000D+00 E= 1.443593D+00
MO Center= -5.1D-01, 1.7D-01, -1.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.993672 1 C dyz 99 2.412752 5 H s
41 -2.366126 2 C py 109 -2.210818 6 H s
57 -2.172123 2 C dyz 10 -2.151133 1 C s
44 -1.958345 2 C px 13 1.879916 1 C pz
68 -1.771181 3 C s 70 -1.690038 3 C py
Vector 84 Occ=0.000000D+00 E= 1.449623D+00
MO Center= -4.3D-01, -2.1D-01, -9.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.853500 1 C s 39 -7.334580 2 C s
72 -5.583746 3 C s 43 4.929791 2 C s
29 -4.499089 1 C dzz 68 4.215697 3 C s
6 -3.963258 1 C s 24 -3.272698 1 C dxx
99 2.549704 5 H s 44 2.360816 2 C px
Vector 85 Occ=0.000000D+00 E= 1.479523D+00
MO Center= 4.7D-01, -3.7D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.764947 3 C s 10 8.986021 1 C s
72 -7.000400 3 C s 39 -6.660025 2 C s
85 -4.764497 3 C dyy 64 -4.221186 3 C s
35 3.676831 2 C s 6 -3.448883 1 C s
82 -3.038800 3 C dxx 27 -2.996310 1 C dyy
Vector 86 Occ=0.000000D+00 E= 1.510264D+00
MO Center= 6.0D-01, -1.1D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.234798 1 C s 68 7.497111 3 C s
43 -5.993240 2 C s 44 5.981326 2 C px
130 -3.935661 8 H s 39 -3.850590 2 C s
10 3.140467 1 C s 73 -3.140013 3 C px
45 2.843123 2 C py 121 -2.835646 7 H s
Vector 87 Occ=0.000000D+00 E= 1.520253D+00
MO Center= 1.2D-01, 3.3D-01, 5.6D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.359005 2 C s 43 -4.166727 2 C s
14 4.046640 1 C s 26 -3.515047 1 C dxz
44 3.017697 2 C px 109 -2.827358 6 H s
73 -2.733371 3 C px 120 -2.746983 7 H s
45 2.502647 2 C py 55 -2.016979 2 C dxz
Vector 88 Occ=0.000000D+00 E= 1.538190D+00
MO Center= 4.6D-01, 2.6D-01, -4.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.562627 2 C s 39 9.262716 2 C s
14 7.340190 1 C s 72 5.474359 3 C s
45 4.489358 2 C py 73 -4.160221 3 C px
44 3.915237 2 C px 120 -3.518637 7 H s
68 -3.394102 3 C s 70 -2.729358 3 C py
Vector 89 Occ=0.000000D+00 E= 1.550175D+00
MO Center= -6.1D-01, -1.3D-01, -5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.443364 1 C s 10 7.951777 1 C s
43 -7.217104 2 C s 90 -2.895006 4 H s
72 2.866114 3 C s 129 2.521496 8 H s
139 -2.347533 9 H s 24 -2.223414 1 C dxx
83 -2.118717 3 C dxy 39 2.007802 2 C s
Vector 90 Occ=0.000000D+00 E= 1.590023D+00
MO Center= -8.0D-01, 1.6D-01, -6.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.664952 1 C s 6 6.300544 1 C s
72 -6.202466 3 C s 10 -4.475569 1 C s
27 4.163900 1 C dyy 29 3.637825 1 C dzz
99 -3.529643 5 H s 11 -2.881572 1 C px
109 -2.851982 6 H s 45 -2.662155 2 C py
Vector 91 Occ=0.000000D+00 E= 1.710390D+00
MO Center= -2.8D-01, 4.8D-01, -1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.786628 1 C s 54 5.159506 2 C dxy
25 4.252834 1 C dxy 10 -4.136705 1 C s
43 -3.932538 2 C s 89 -3.409375 4 H s
6 3.333581 1 C s 39 3.347706 2 C s
27 2.906324 1 C dyy 56 -2.813134 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.857691D+00
MO Center= 1.7D-01, 1.4D-03, 3.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.783631 7 H s 56 7.120147 2 C dyy
82 -6.638327 3 C dxx 139 6.459392 9 H s
10 6.106639 1 C s 54 5.590503 2 C dxy
35 3.972961 2 C s 72 3.263961 3 C s
64 -2.914620 3 C s 43 -2.582648 2 C s
Vector 93 Occ=0.000000D+00 E= 1.991279D+00
MO Center= 4.3D-01, -2.6D-02, 5.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.612748 2 C dxx 64 -6.486333 3 C s
129 6.396120 8 H s 14 -6.125351 1 C s
85 -5.953305 3 C dyy 6 -5.914826 1 C s
43 5.810283 2 C s 10 5.613314 1 C s
82 -5.314977 3 C dxx 35 4.698957 2 C s
Vector 94 Occ=0.000000D+00 E= 2.591417D+00
MO Center= -9.2D-01, 4.6D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.262840 2 C s 72 -3.600838 3 C s
99 -2.968246 5 H s 109 1.934937 6 H s
13 -1.554385 1 C pz 39 -1.276808 2 C s
45 -1.209878 2 C py 17 1.174304 1 C pz
98 1.103499 5 H s 14 -0.967594 1 C s
Vector 95 Occ=0.000000D+00 E= 2.677168D+00
MO Center= -1.0D+00, -1.6D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.636574 2 C s 89 3.575645 4 H s
68 -3.454492 3 C s 10 -3.114145 1 C s
139 -2.650609 9 H s 82 2.336817 3 C dxx
35 -2.103269 2 C s 12 2.087763 1 C py
56 -2.035268 2 C dyy 64 1.997624 3 C s
Vector 96 Occ=0.000000D+00 E= 2.747779D+00
MO Center= 6.0D-01, -8.0D-02, 6.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.885309 7 H s 129 -3.603952 8 H s
39 2.815406 2 C s 35 -2.563572 2 C s
56 -2.409060 2 C dyy 64 1.993907 3 C s
68 -1.799078 3 C s 10 -1.779746 1 C s
41 -1.771273 2 C py 6 1.465179 1 C s
Vector 97 Occ=0.000000D+00 E= 2.762980D+00
MO Center= 3.5D-01, 4.1D-02, 3.8D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.551329 5 H s 38 1.103792 2 C pz
109 -0.986176 6 H s 67 0.964817 3 C pz
43 -0.953227 2 C s 39 -0.899414 2 C s
34 -0.892119 2 C pz 68 0.844446 3 C s
72 0.832030 3 C s 26 -0.822200 1 C dxz
Vector 98 Occ=0.000000D+00 E= 2.812479D+00
MO Center= 5.7D-01, -1.9D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.723116 3 C s 139 3.717133 9 H s
14 -3.159666 1 C s 43 -3.089353 2 C s
129 2.810714 8 H s 68 -2.578971 3 C s
45 2.376086 2 C py 109 -2.234653 6 H s
39 2.063858 2 C s 41 -1.948240 2 C py
Vector 99 Occ=0.000000D+00 E= 2.896517D+00
MO Center= 7.0D-01, -3.2D-01, 8.3D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.273245 2 C pz 67 -1.249670 3 C pz
72 0.955229 3 C s 63 0.878109 3 C pz
43 -0.864349 2 C s 34 -0.854370 2 C pz
86 -0.692816 3 C dyz 89 0.668031 4 H s
26 -0.539187 1 C dxz 57 -0.524264 2 C dyz
Vector 100 Occ=0.000000D+00 E= 2.948152D+00
MO Center= 5.1D-01, -2.9D-01, 9.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.784612 9 H s 39 -3.035073 2 C s
69 -2.942364 3 C px 6 -2.855441 1 C s
89 2.665493 4 H s 35 2.249852 2 C s
119 -2.259570 7 H s 53 2.197289 2 C dxx
109 2.204149 6 H s 64 -1.900476 3 C s
Vector 101 Occ=0.000000D+00 E= 3.037824D+00
MO Center= -4.0D-01, 9.3D-02, -5.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.735182 1 C s 43 -4.566743 2 C s
129 4.031516 8 H s 64 -3.782434 3 C s
99 3.688061 5 H s 6 -3.471595 1 C s
109 3.484125 6 H s 89 2.895251 4 H s
85 -2.799980 3 C dyy 82 -2.659169 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.111069D+00
MO Center= -1.3D-01, 1.3D-01, -8.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.787089 5 H s 89 -1.153205 4 H s
12 -1.114515 1 C py 10 -0.916263 1 C s
54 -0.867614 2 C dxy 13 0.842586 1 C pz
51 -0.832834 2 C dyz 109 -0.831856 6 H s
28 0.772843 1 C dyz 78 -0.772630 3 C dxz
Vector 103 Occ=0.000000D+00 E= 3.155026D+00
MO Center= -2.3D-01, 5.7D-02, 5.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.933946 1 C s 109 -2.182122 6 H s
119 -1.878910 7 H s 40 1.617553 2 C px
53 1.592029 2 C dxx 35 1.436618 2 C s
70 -1.244211 3 C py 72 1.198455 3 C s
14 -1.018207 1 C s 139 0.953301 9 H s
Vector 104 Occ=0.000000D+00 E= 3.162466D+00
MO Center= 3.5D-01, -3.2D-01, 7.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.494800 6 H s 26 1.252632 1 C dxz
13 -1.176304 1 C pz 80 1.025435 3 C dyz
89 -0.998312 4 H s 10 0.868192 1 C s
99 -0.805290 5 H s 49 0.768031 2 C dxz
40 0.740776 2 C px 82 0.663401 3 C dxx
Vector 105 Occ=0.000000D+00 E= 3.171730D+00
MO Center= 4.4D-01, -3.1D-01, 5.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.188373 2 C s 64 1.891866 3 C s
68 -1.705965 3 C s 82 1.690415 3 C dxx
139 -1.677993 9 H s 72 -1.541903 3 C s
39 -1.387403 2 C s 54 1.357667 2 C dxy
10 1.235125 1 C s 109 -1.081475 6 H s
Vector 106 Occ=0.000000D+00 E= 3.202431D+00
MO Center= 2.3D-04, 8.4D-02, 3.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.677606 1 C s 40 2.686566 2 C px
119 -2.412527 7 H s 41 1.776728 2 C py
68 1.629770 3 C s 69 -1.570782 3 C px
99 -1.540749 5 H s 70 -1.251293 3 C py
85 -1.213738 3 C dyy 11 1.155562 1 C px
Vector 107 Occ=0.000000D+00 E= 3.231009D+00
MO Center= -5.2D-01, 9.1D-02, -1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.254284 3 C s 43 -1.762266 2 C s
89 1.713729 4 H s 14 1.679837 1 C s
25 -1.430921 1 C dxy 41 1.126495 2 C py
39 -1.068712 2 C s 28 -1.060727 1 C dyz
45 0.998611 2 C py 72 0.998880 3 C s
Vector 108 Occ=0.000000D+00 E= 3.249542D+00
MO Center= 6.3D-02, -4.6D-02, 6.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.128376 3 C s 41 1.761344 2 C py
69 -1.663415 3 C px 40 1.648436 2 C px
43 -1.631447 2 C s 10 1.620588 1 C s
83 -1.462670 3 C dxy 119 -1.225919 7 H s
72 1.068360 3 C s 26 -1.062046 1 C dxz
Vector 109 Occ=0.000000D+00 E= 3.390019D+00
MO Center= 4.8D-01, -4.7D-02, 5.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.035232 1 C s 40 4.395401 2 C px
72 3.558434 3 C s 39 -3.191177 2 C s
11 2.269968 1 C px 45 2.084457 2 C py
43 -1.858349 2 C s 85 -1.867237 3 C dyy
120 -1.756901 7 H s 119 -1.630534 7 H s
Vector 110 Occ=0.000000D+00 E= 3.408371D+00
MO Center= -1.5D-01, 1.4D-01, -3.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.752673 1 C s 72 3.747586 3 C s
43 -2.971692 2 C s 68 -2.395165 3 C s
40 2.145206 2 C px 11 1.780604 1 C px
6 -1.483955 1 C s 27 -1.385260 1 C dyy
109 1.075327 6 H s 70 -1.030066 3 C py
Vector 111 Occ=0.000000D+00 E= 3.437713D+00
MO Center= -5.8D-02, 1.5D-01, -9.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.853959 3 C s 68 3.823803 3 C s
43 2.472280 2 C s 99 -2.323468 5 H s
44 2.295465 2 C px 41 2.116029 2 C py
6 1.764699 1 C s 39 -1.765349 2 C s
10 -1.735973 1 C s 14 1.635928 1 C s
Vector 112 Occ=0.000000D+00 E= 3.479384D+00
MO Center= 1.6D-01, -2.8D-01, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.970649 9 H s 64 -1.995773 3 C s
65 -1.893953 3 C px 145 -1.689630 9 H px
82 -1.616023 3 C dxx 25 1.358790 1 C dxy
85 -1.036865 3 C dyy 129 0.932859 8 H s
140 0.935278 9 H s 10 -0.923286 1 C s
Vector 113 Occ=0.000000D+00 E= 3.522534D+00
MO Center= -2.7D-01, 1.6D-01, -5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.909085 1 C pz 89 1.862350 4 H s
99 1.865950 5 H s 129 -1.845741 8 H s
64 1.548073 3 C s 55 1.466773 2 C dxz
43 1.339785 2 C s 27 -1.296605 1 C dyy
85 1.237374 3 C dyy 6 -1.224164 1 C s
Vector 114 Occ=0.000000D+00 E= 3.550003D+00
MO Center= -3.6D-01, 9.4D-02, 8.1D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.783926 4 H s 129 -2.268769 8 H s
64 2.214784 3 C s 68 -1.986012 3 C s
8 1.835039 1 C py 12 1.594661 1 C py
85 1.491218 3 C dyy 39 1.422891 2 C s
139 -1.377406 9 H s 83 1.337979 3 C dxy
Vector 115 Occ=0.000000D+00 E= 3.597777D+00
MO Center= -6.0D-01, 1.8D-01, -4.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.307438 6 H s 9 -2.879814 1 C pz
99 -2.406660 5 H s 43 -2.272929 2 C s
28 -2.134894 1 C dyz 13 -2.075309 1 C pz
39 2.070069 2 C s 72 1.473798 3 C s
26 1.350291 1 C dxz 129 -1.354699 8 H s
Vector 116 Occ=0.000000D+00 E= 3.608937D+00
MO Center= -2.3D-01, 1.4D-01, -4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.248992 2 C s 99 2.317280 5 H s
119 -2.003330 7 H s 53 1.968239 2 C dxx
89 -1.929621 4 H s 43 -1.854605 2 C s
8 -1.843541 1 C py 11 -1.825495 1 C px
14 1.829325 1 C s 12 -1.624208 1 C py
Vector 117 Occ=0.000000D+00 E= 3.664104D+00
MO Center= -9.4D-02, -7.7D-03, -5.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 4.443952 3 C s 129 -4.402162 8 H s
39 -4.025158 2 C s 43 4.010235 2 C s
85 3.669868 3 C dyy 53 -3.161128 2 C dxx
139 -3.124321 9 H s 82 2.975858 3 C dxx
14 -2.703096 1 C s 35 -2.373766 2 C s
Vector 118 Occ=0.000000D+00 E= 3.679796D+00
MO Center= 4.5D-01, -9.7D-02, 5.6D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.065914 2 C s 43 -1.623396 2 C s
89 1.592708 4 H s 72 1.389085 3 C s
41 -1.239603 2 C py 64 -1.223662 3 C s
68 -1.189074 3 C s 86 1.094029 3 C dyz
57 1.080129 2 C dyz 51 -1.032566 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.747897D+00
MO Center= -6.3D-02, 1.3D-01, -6.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.667923 2 C dxy 83 -2.796071 3 C dxy
119 -2.340288 7 H s 37 2.247438 2 C py
72 -1.988638 3 C s 25 1.929619 1 C dxy
66 1.829692 3 C py 129 1.597809 8 H s
14 1.536557 1 C s 53 1.324953 2 C dxx
Vector 120 Occ=0.000000D+00 E= 3.788252D+00
MO Center= -3.8D-01, 3.9D-02, -9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.740609 1 C s 68 2.324124 3 C s
44 2.299508 2 C px 139 2.222647 9 H s
83 -2.156075 3 C dxy 41 2.109901 2 C py
129 1.770902 8 H s 72 -1.652664 3 C s
40 -1.593480 2 C px 54 1.553927 2 C dxy
Vector 121 Occ=0.000000D+00 E= 3.819048D+00
MO Center= -5.9D-01, 1.2D-01, -1.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.229600 7 H s 56 -2.887841 2 C dyy
43 -2.234217 2 C s 129 2.017634 8 H s
35 -1.742104 2 C s 39 1.631981 2 C s
54 -1.627276 2 C dxy 6 -1.604136 1 C s
14 1.490544 1 C s 29 -1.475673 1 C dzz
Vector 122 Occ=0.000000D+00 E= 3.829752D+00
MO Center= 1.2D-01, -2.1D-01, -6.4D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.382436 9 H s 82 -3.886488 3 C dxx
119 -3.629276 7 H s 54 2.927226 2 C dxy
56 2.562246 2 C dyy 65 -2.303330 3 C px
64 -1.565445 3 C s 145 -1.558446 9 H px
37 1.437563 2 C py 68 1.366919 3 C s
Vector 123 Occ=0.000000D+00 E= 3.936384D+00
MO Center= 9.7D-01, -2.0D-01, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.027192 2 C s 72 -0.886730 3 C s
124 -0.686315 7 H pz 144 -0.654280 9 H pz
134 -0.633331 8 H pz 55 -0.614799 2 C dxz
127 0.568517 7 H pz 137 0.546629 8 H pz
86 0.516590 3 C dyz 14 -0.509919 1 C s
Vector 124 Occ=0.000000D+00 E= 3.955246D+00
MO Center= -8.6D-01, 2.8D-01, 7.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.176108 3 C s 72 1.168425 3 C s
26 -0.908722 1 C dxz 43 -0.904620 2 C s
109 -0.814130 6 H s 6 0.702590 1 C s
39 -0.671301 2 C s 112 -0.668223 6 H px
117 0.632080 6 H pz 56 0.624449 2 C dyy
Vector 125 Occ=0.000000D+00 E= 3.985537D+00
MO Center= 5.6D-01, -5.2D-01, 5.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.002093 2 C s 14 -1.679718 1 C s
10 -1.073521 1 C s 53 -0.844736 2 C dxx
143 -0.794403 9 H py 56 0.737133 2 C dyy
90 0.656618 4 H s 129 -0.647975 8 H s
12 0.612627 1 C py 146 0.553846 9 H py
Vector 126 Occ=0.000000D+00 E= 3.996886D+00
MO Center= 1.2D+00, -3.8D-01, 2.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.948171 3 C dxz 144 0.893209 9 H pz
78 -0.861552 3 C dxz 147 -0.790305 9 H pz
14 -0.722792 1 C s 43 0.617032 2 C s
57 -0.520609 2 C dyz 127 0.428785 7 H pz
68 -0.416058 3 C s 55 -0.411315 2 C dxz
Vector 127 Occ=0.000000D+00 E= 4.009724D+00
MO Center= -1.0D-02, -1.8D-02, -3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.306626 3 C s 43 -1.487414 2 C s
45 1.184286 2 C py 68 -1.182491 3 C s
54 -0.970861 2 C dxy 10 0.951376 1 C s
40 0.948775 2 C px 39 0.899088 2 C s
73 -0.709570 3 C px 82 0.675376 3 C dxx
Vector 128 Occ=0.000000D+00 E= 4.026075D+00
MO Center= -1.5D-01, 2.3D-01, -1.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.650736 3 C s 43 -3.198913 2 C s
45 1.786839 2 C py 54 -1.538128 2 C dxy
10 1.470552 1 C s 40 1.399017 2 C px
82 1.043420 3 C dxx 73 -1.014393 3 C px
56 -1.002831 2 C dyy 39 0.996271 2 C s
Vector 129 Occ=0.000000D+00 E= 4.049587D+00
MO Center= -6.0D-01, 2.0D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.561037 1 C s 39 -2.848648 2 C s
72 -2.709250 3 C s 68 1.580896 3 C s
129 -1.441816 8 H s 119 1.381563 7 H s
36 -1.311901 2 C px 89 -1.263154 4 H s
7 -1.202504 1 C px 54 -1.207384 2 C dxy
Vector 130 Occ=0.000000D+00 E= 4.117821D+00
MO Center= -1.3D+00, 1.9D-01, -4.7D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -1.006824 1 C s 13 0.986324 1 C pz
94 0.807870 4 H pz 97 -0.766603 4 H pz
43 0.762536 2 C s 119 -0.682626 7 H s
28 -0.661835 1 C dyz 103 0.591424 5 H py
82 -0.586543 3 C dxx 64 -0.549186 3 C s
Vector 131 Occ=0.000000D+00 E= 4.132677D+00
MO Center= -1.4D+00, 6.0D-01, 1.6D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.217662 1 C py 72 -0.929304 3 C s
116 -0.908894 6 H py 113 0.903625 6 H py
43 0.785764 2 C s 41 -0.679944 2 C py
54 -0.635473 2 C dxy 25 -0.618035 1 C dxy
8 -0.572764 1 C py 85 -0.531236 3 C dyy
Vector 132 Occ=0.000000D+00 E= 4.151885D+00
MO Center= 6.1D-02, -1.3D-01, -5.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.891706 2 C s 119 3.270816 7 H s
10 -3.174764 1 C s 56 -2.856105 2 C dyy
43 -2.616901 2 C s 14 2.456637 1 C s
35 -2.367125 2 C s 54 -1.845691 2 C dxy
82 1.806003 3 C dxx 40 -1.787972 2 C px
Vector 133 Occ=0.000000D+00 E= 4.195782D+00
MO Center= 1.7D-01, -4.3D-01, 4.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.238569 3 C s 39 -2.965486 2 C s
72 -2.541555 3 C s 43 2.242196 2 C s
10 -1.814608 1 C s 70 1.686206 3 C py
64 -1.576738 3 C s 40 -1.417251 2 C px
56 1.419411 2 C dyy 41 1.313347 2 C py
Vector 134 Occ=0.000000D+00 E= 4.250880D+00
MO Center= -1.3D-01, 6.5D-01, -3.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.453794 3 C s 39 -3.746631 2 C s
41 2.330645 2 C py 72 -2.128744 3 C s
53 2.106388 2 C dxx 85 -1.895133 3 C dyy
43 1.588640 2 C s 64 -1.502013 3 C s
129 1.429405 8 H s 70 1.377166 3 C py
Vector 135 Occ=0.000000D+00 E= 4.440340D+00
MO Center= 1.3D-02, 3.9D-02, 9.7D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.229108 1 C s 39 3.245033 2 C s
139 2.752632 9 H s 43 -2.393118 2 C s
68 -2.331652 3 C s 119 -2.115130 7 H s
82 -2.081681 3 C dxx 129 1.775600 8 H s
54 1.359509 2 C dxy 64 -1.274293 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642557D+00
MO Center= 7.3D-01, -3.5D-01, 9.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.284522 1 C s 43 -3.775769 2 C s
129 -2.426890 8 H s 53 -1.992186 2 C dxx
85 1.992764 3 C dyy 68 1.977068 3 C s
44 1.895241 2 C px 35 -1.881736 2 C s
139 -1.812841 9 H s 6 1.681649 1 C s
Vector 137 Occ=0.000000D+00 E= 4.911411D+00
MO Center= 5.9D-02, 3.5D-01, -7.8D-04, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.180790 1 C s 53 -2.164502 2 C dxx
10 -1.894710 1 C s 139 -1.870781 9 H s
24 1.718682 1 C dxx 7 1.664227 1 C px
36 1.511088 2 C px 64 1.398839 3 C s
82 1.396878 3 C dxx 29 1.344101 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.058796D+00
MO Center= -1.2D-01, -3.6D-01, -9.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.469755 1 C s 44 1.397520 2 C px
43 -1.313191 2 C s 73 -1.198964 3 C px
130 -0.976615 8 H s 66 0.967119 3 C py
22 0.815146 1 C dyz 140 0.799160 9 H s
45 0.793716 2 C py 8 -0.749115 1 C py
Vector 139 Occ=0.000000D+00 E= 5.069622D+00
MO Center= -1.0D+00, 3.7D-01, 2.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.538373 3 C s 9 1.412535 1 C pz
44 -1.181722 2 C px 43 -1.026212 2 C s
109 -0.946193 6 H s 20 -0.915720 1 C dxz
14 -0.872571 1 C s 74 0.819996 3 C py
22 0.803123 1 C dyz 99 0.755917 5 H s
Vector 140 Occ=0.000000D+00 E= 5.176901D+00
MO Center= -1.9D-01, -1.5D-01, -5.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.234690 2 C dxy 43 3.079366 2 C s
119 2.657818 7 H s 72 -2.382518 3 C s
37 -2.339685 2 C py 66 -2.236904 3 C py
139 -1.836464 9 H s 83 1.504851 3 C dxy
39 -1.391186 2 C s 129 -1.369820 8 H s
Vector 141 Occ=0.000000D+00 E= 5.203484D+00
MO Center= 3.4D-01, -1.2D-02, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.277007 2 C dyy 35 1.752783 2 C s
82 -1.510869 3 C dxx 65 1.413621 3 C px
64 -1.404071 3 C s 83 1.287122 3 C dxy
119 -1.255670 7 H s 37 -1.223657 2 C py
45 1.116659 2 C py 48 -1.100756 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.653396D+00
MO Center= 7.0D-01, -2.1D-01, 8.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.360523 3 C s 43 5.021233 2 C s
39 -4.704604 2 C s 35 -4.456739 2 C s
68 -3.486241 3 C s 14 -2.779684 1 C s
76 2.291625 3 C dxx 79 2.262798 3 C dyy
81 2.268244 3 C dzz 47 2.224612 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811553D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.085962 1 C s 6 6.664031 1 C s
21 -3.163734 1 C dyy 23 -3.174985 1 C dzz
18 -3.130879 1 C dxx 27 -2.497044 1 C dyy
29 -2.404610 1 C dzz 24 -2.390710 1 C dxx
43 -2.236008 2 C s 2 -1.795862 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949022D+00
MO Center= 6.2D-01, -1.6D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.750326 2 C s 68 -5.905774 3 C s
35 4.401692 2 C s 64 -4.277071 3 C s
43 -3.610592 2 C s 72 3.613923 3 C s
50 -2.313062 2 C dyy 52 -2.302330 2 C dzz
47 -2.268146 2 C dxx 10 -2.215676 1 C s
Vector 145 Occ=0.000000D+00 E= 3.464297D+01
MO Center= 6.8D-01, -2.6D-01, 8.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.822569 2 C s 64 -5.054805 3 C s
39 -4.982295 2 C s 68 -4.757211 3 C s
35 -3.444816 2 C s 14 -3.316395 1 C s
60 3.325378 3 C s 31 2.831449 2 C s
53 2.000994 2 C dxx 76 1.993145 3 C dxx
Vector 146 Occ=0.000000D+00 E= 3.531689D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.611946 1 C s 6 5.716930 1 C s
2 -4.398376 1 C s 39 -3.399850 2 C s
27 -2.769831 1 C dyy 23 -2.699413 1 C dzz
21 -2.681927 1 C dyy 18 -2.640349 1 C dxx
24 -2.612175 1 C dxx 29 -2.584434 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561730D+01
MO Center= 6.0D-01, -1.3D-01, 6.9D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.868115 2 C s 68 -6.735058 3 C s
43 -5.312047 2 C s 72 4.748340 3 C s
35 4.174098 2 C s 64 -3.685979 3 C s
31 -3.358397 2 C s 60 3.028085 3 C s
53 -2.482900 2 C dxx 58 -2.267076 2 C dzz
center of mass
--------------
x = 0.05154709 y = -0.00266275 z = 0.00590585
moments of inertia (a.u.)
------------------
69.506541834969 59.574015604900 -19.478454879419
59.574015604900 165.277720474852 9.833681375584
-19.478454879419 9.833681375584 218.180342179372
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137015 -0.068507 -0.068507 -0.000000
1 0 1 0 0.085902 0.042951 0.042951 0.000000
1 0 0 1 -0.009949 -0.004975 -0.004975 -0.000000
2 2 0 0 -14.587427 -58.001855 -58.001855 101.416283
2 1 1 0 0.034322 17.778389 17.778389 -35.522455
2 1 0 1 0.191703 -6.034108 -6.034108 12.259920
2 0 2 0 -14.283795 -28.820936 -28.820936 43.358077
2 0 1 1 -0.135680 3.019591 3.019591 -6.174863
2 0 0 2 -16.341384 -11.811296 -11.811296 7.281207
Task times cpu: 17.4s wall: 17.6s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17399992 0.38192250 -0.14264117
2 C 6.0000 0.31640508 0.35196150 0.00656083
3 C 6.0000 1.05025108 -0.74418150 0.15816183
4 H 1.0000 -1.55636692 -0.58126050 -0.48810617
5 H 1.0000 -1.47493992 1.12315550 -0.88752917
6 H 1.0000 -1.66541392 0.62816750 0.79829483
7 H 1.0000 0.81588208 1.31613950 -0.00425617
8 H 1.0000 0.60046808 -1.72956550 0.17746283
9 H 1.0000 2.12443308 -0.69485150 0.27164483
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8638803290
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81269
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62061
18 Bend 4 1 6 108.32891
19 Bend 5 1 6 108.12101
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -21.58222
24 Torsion 3 2 1 5 -140.00216
25 Torsion 3 2 1 6 99.48327
26 Torsion 4 1 2 7 158.97581
27 Torsion 5 1 2 7 40.55587
28 Torsion 6 1 2 7 -79.95870
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17399992 0.38192250 -0.14264117
C 0.31640508 0.35196150 0.00656083
C 1.05025108 -0.74418150 0.15816183
H -1.55636692 -0.58126050 -0.48810617
H -1.47493992 1.12315550 -0.88752917
H -1.66541392 0.62816750 0.79829483
H 0.81588208 1.31613950 -0.00425617
H 0.60046808 -1.72956550 0.17746283
H 2.12443308 -0.69485150 0.27164483
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 923.1
Time prior to 1st pass: 923.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9506172045 -1.89D+02 3.96D-04 8.14D-03 927.3
d= 0,ls=0.0,diis 2 -117.9521257963 -1.51D-03 5.49D-05 5.39D-05 931.5
d= 0,ls=0.0,diis 3 -117.9521412981 -1.55D-05 1.07D-05 1.92D-06 935.6
d= 0,ls=0.0,diis 4 -117.9521411652 1.33D-07 5.85D-06 3.14D-06 939.8
Total DFT energy = -117.952141165180
One electron energy = -297.143145492757
Coulomb energy = 126.836004143098
Exchange-Corr. energy = -18.508880144539
Nuclear repulsion energy = 70.863880329019
Numeric. integr. density = 24.000006221800
Total iterative time = 16.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017898D+01
MO Center= 3.2D-01, 3.5D-01, 6.7D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564828 2 C s 31 0.452877 2 C s
39 0.068397 2 C s 43 -0.052959 2 C s
72 0.030438 3 C s 35 0.030062 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016923D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452970 1 C s
10 0.058380 1 C s 6 0.035669 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016307D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564845 3 C s 60 0.452957 3 C s
68 0.058138 3 C s 64 0.036669 3 C s
Vector 4 Occ=2.000000D+00 E=-7.909901D-01
MO Center= 8.1D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343992 2 C s 64 0.256606 3 C s
6 0.252814 1 C s 39 0.138597 2 C s
31 -0.128665 2 C s 68 0.098363 3 C s
60 -0.096752 3 C s 2 -0.093393 1 C s
30 -0.086649 2 C s 10 0.080639 1 C s
Vector 5 Occ=2.000000D+00 E=-6.896986D-01
MO Center= -2.6D-01, 9.5D-03, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.342002 1 C s 64 -0.307107 3 C s
10 0.149249 1 C s 2 -0.126172 1 C s
68 -0.117771 3 C s 36 -0.111911 2 C px
60 0.110457 3 C s 99 0.084902 5 H s
1 -0.084181 1 C s 109 0.080831 6 H s
Vector 6 Occ=2.000000D+00 E=-5.577169D-01
MO Center= 3.8D-01, -7.8D-02, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301024 2 C s 64 -0.232692 3 C s
119 0.140025 7 H s 39 0.133368 2 C s
6 -0.129479 1 C s 129 -0.116567 8 H s
66 0.115147 3 C py 118 0.114426 7 H s
68 -0.110644 3 C s 31 -0.101765 2 C s
Vector 7 Occ=2.000000D+00 E=-4.708191D-01
MO Center= 4.9D-01, -6.0D-02, 2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206354 3 C px 139 0.173403 9 H s
37 0.160368 2 C py 61 0.152347 3 C px
138 0.126000 9 H s 119 0.122971 7 H s
8 0.121813 1 C py 33 0.118542 2 C py
69 0.098769 3 C px 99 0.097087 5 H s
Vector 8 Occ=2.000000D+00 E=-4.268232D-01
MO Center= 2.7D-02, -3.5D-01, 1.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.226330 3 C py 129 -0.181249 8 H s
36 0.172842 2 C px 62 0.166323 3 C py
7 -0.160754 1 C px 37 -0.124529 2 C py
128 -0.124672 8 H s 32 0.121356 2 C px
89 0.117741 4 H s 70 0.116745 3 C py
Vector 9 Occ=2.000000D+00 E=-4.201585D-01
MO Center= -1.2D+00, 4.5D-01, 1.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275900 1 C pz 109 0.217452 6 H s
5 0.197097 1 C pz 13 0.165381 1 C pz
108 0.153881 6 H s 99 -0.142983 5 H s
38 0.102351 2 C pz 98 -0.100210 5 H s
89 -0.095441 4 H s 110 0.093838 6 H s
Vector 10 Occ=2.000000D+00 E=-3.744751D-01
MO Center= -5.4D-01, 1.7D-01, -2.0D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.227059 1 C py 99 0.178130 5 H s
89 -0.165662 4 H s 4 0.163106 1 C py
65 -0.154946 3 C px 12 0.151360 1 C py
98 0.127190 5 H s 37 -0.122449 2 C py
139 -0.120594 9 H s 61 -0.113137 3 C px
Vector 11 Occ=2.000000D+00 E=-3.493557D-01
MO Center= 3.2D-01, -3.5D-02, 2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.179564 7 H s 7 0.175235 1 C px
36 -0.166983 2 C px 129 -0.144146 8 H s
139 0.134047 9 H s 118 -0.132318 7 H s
37 -0.131583 2 C py 3 0.121219 1 C px
65 0.116990 3 C px 32 -0.114673 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631088D-01
MO Center= 5.3D-01, -1.8D-01, 8.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274628 3 C pz 38 0.253687 2 C pz
71 0.235670 3 C pz 42 0.212200 2 C pz
63 0.183134 3 C pz 34 0.168011 2 C pz
109 -0.103972 6 H s 110 -0.091764 6 H s
9 -0.078537 1 C pz 99 0.069675 5 H s
Vector 13 Occ=0.000000D+00 E=-4.580976D-03
MO Center= -6.0D-01, 4.9D-01, -5.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.984514 1 C s 43 -3.660665 2 C s
72 2.473694 3 C s 44 1.778493 2 C px
121 -1.579556 7 H s 45 1.223995 2 C py
131 -1.064922 8 H s 101 -1.043940 5 H s
111 -1.013202 6 H s 91 -0.943221 4 H s
Vector 14 Occ=0.000000D+00 E=-1.622259D-03
MO Center= 5.0D-01, -3.4D-01, 7.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.157839 3 C s 43 -0.980901 2 C s
46 -0.804771 2 C pz 75 0.717804 3 C pz
111 0.650160 6 H s 91 -0.626587 4 H s
45 0.474683 2 C py 42 -0.411013 2 C pz
71 0.354260 3 C pz 14 0.345356 1 C s
Vector 15 Occ=0.000000D+00 E= 1.545886D-02
MO Center= 5.2D-01, 3.7D-01, -1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.088113 1 C s 121 2.341038 7 H s
72 -2.065990 3 C s 141 1.769437 9 H s
91 -1.515250 4 H s 43 -1.495062 2 C s
45 -1.058349 2 C py 111 -0.817614 6 H s
101 -0.603905 5 H s 131 -0.558310 8 H s
Vector 16 Occ=0.000000D+00 E= 1.749585D-02
MO Center= 5.0D-01, -9.4D-01, -1.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.989085 3 C s 43 -3.443196 2 C s
131 -2.506753 8 H s 101 1.350000 5 H s
141 -1.231756 9 H s 121 1.150195 7 H s
111 0.509068 6 H s 15 0.492060 1 C px
74 -0.378102 3 C py 44 0.309773 2 C px
Vector 17 Occ=0.000000D+00 E= 3.508812D-02
MO Center= -1.4D+00, 1.1D+00, 5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.400669 2 C s 72 -4.999594 3 C s
111 -4.013860 6 H s 101 2.890578 5 H s
45 -1.774443 2 C py 17 1.765237 1 C pz
73 1.355636 3 C px 91 1.345269 4 H s
14 -1.072214 1 C s 74 -0.643447 3 C py
Vector 18 Occ=0.000000D+00 E= 4.529992D-02
MO Center= 8.1D-01, -1.7D-01, 5.1D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.841942 9 H s 121 -5.095219 7 H s
131 -4.694268 8 H s 43 3.773474 2 C s
73 -3.665686 3 C px 44 3.148743 2 C px
74 -2.696350 3 C py 45 2.448089 2 C py
101 1.565257 5 H s 72 -1.219595 3 C s
Vector 19 Occ=0.000000D+00 E= 5.575060D-02
MO Center= -8.8D-01, -8.7D-01, -5.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.992801 4 H s 131 -3.706448 8 H s
101 -2.993039 5 H s 141 1.870119 9 H s
16 1.706144 1 C py 44 1.432708 2 C px
73 -1.313105 3 C px 74 -1.122096 3 C py
121 0.950897 7 H s 111 -0.923314 6 H s
Vector 20 Occ=0.000000D+00 E= 7.939727D-02
MO Center= -5.1D-01, 9.9D-02, -7.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.559231 2 C s 14 -7.458537 1 C s
72 -6.310602 3 C s 121 3.753895 7 H s
15 -3.653302 1 C px 44 -3.014865 2 C px
45 -2.832974 2 C py 111 -2.620878 6 H s
131 2.068823 8 H s 73 1.842710 3 C px
Vector 21 Occ=0.000000D+00 E= 8.813509D-02
MO Center= 5.0D-01, -3.9D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.823662 2 C s 72 -9.703939 3 C s
14 -7.030088 1 C s 45 -4.520454 2 C py
121 3.474075 7 H s 73 3.126327 3 C px
101 -2.205378 5 H s 15 -2.106818 1 C px
44 -2.052758 2 C px 141 -1.710122 9 H s
Vector 22 Occ=0.000000D+00 E= 8.972628D-02
MO Center= -4.4D-01, -2.4D-01, 2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.471185 2 C s 72 -11.953414 3 C s
45 -5.396569 2 C py 14 -4.626340 1 C s
16 3.005539 1 C py 91 2.782763 4 H s
74 -2.733287 3 C py 121 2.714015 7 H s
73 2.679208 3 C px 101 -2.564478 5 H s
Vector 23 Occ=0.000000D+00 E= 1.010249D-01
MO Center= -4.2D-01, 1.1D+00, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.869074 2 C s 14 -15.841897 1 C s
72 -10.107209 3 C s 73 5.107363 3 C px
45 -5.008526 2 C py 44 -4.806707 2 C px
15 -4.536769 1 C px 121 4.392579 7 H s
141 -4.302214 9 H s 131 3.513713 8 H s
Vector 24 Occ=0.000000D+00 E= 1.136959D-01
MO Center= 3.9D-01, 1.5D-02, 5.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.933209 2 C s 14 -10.768653 1 C s
44 -6.137735 2 C px 73 3.653006 3 C px
15 -2.229149 1 C px 141 -1.981438 9 H s
16 -1.834441 1 C py 46 -1.700051 2 C pz
68 1.499579 3 C s 121 1.456079 7 H s
Vector 25 Occ=0.000000D+00 E= 1.224353D-01
MO Center= -8.3D-01, 5.0D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.660381 1 C s 72 3.529712 3 C s
91 -3.346127 4 H s 44 3.326635 2 C px
101 -3.069194 5 H s 43 -2.668619 2 C s
141 -2.342563 9 H s 111 -2.210096 6 H s
45 1.953858 2 C py 121 -1.720446 7 H s
Vector 26 Occ=0.000000D+00 E= 1.378145D-01
MO Center= 3.1D-01, 3.2D-01, 9.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.703375 1 C s 72 -11.123939 3 C s
44 9.817170 2 C px 15 5.863972 1 C px
121 -5.877120 7 H s 74 -4.581320 3 C py
111 2.984548 6 H s 16 -1.974648 1 C py
101 1.953033 5 H s 46 1.827594 2 C pz
Vector 27 Occ=0.000000D+00 E= 1.380591D-01
MO Center= 2.7D-01, -2.2D-01, -7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.795596 1 C s 72 -12.044176 3 C s
44 8.679352 2 C px 74 -6.155201 3 C py
43 -6.092870 2 C s 131 -4.669792 8 H s
15 4.568421 1 C px 91 -3.394794 4 H s
45 -2.364399 2 C py 121 2.351213 7 H s
Vector 28 Occ=0.000000D+00 E= 1.432638D-01
MO Center= 3.3D-01, -4.7D-01, -3.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.499005 3 C s 14 -5.389711 1 C s
101 4.294890 5 H s 141 -3.192939 9 H s
131 -3.118857 8 H s 111 -3.001848 6 H s
17 2.702455 1 C pz 91 2.137797 4 H s
68 -2.120342 3 C s 44 -1.809287 2 C px
Vector 29 Occ=0.000000D+00 E= 1.465719D-01
MO Center= 3.9D-01, -1.1D+00, 5.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.465880 1 C s 44 8.512161 2 C px
131 -7.091376 8 H s 74 -5.294793 3 C py
91 4.362959 4 H s 43 -4.187805 2 C s
15 3.889309 1 C px 16 3.004016 1 C py
101 -2.433486 5 H s 111 2.369662 6 H s
Vector 30 Occ=0.000000D+00 E= 1.597709D-01
MO Center= 6.2D-01, 1.4D-01, 1.2D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.647488 3 C s 45 12.002462 2 C py
14 -11.436063 1 C s 73 -10.457829 3 C px
141 9.137493 9 H s 121 -9.038305 7 H s
131 -6.207982 8 H s 15 -3.725687 1 C px
16 -2.928371 1 C py 111 2.761594 6 H s
Vector 31 Occ=0.000000D+00 E= 1.650164D-01
MO Center= -1.8D-02, 1.2D-01, 3.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.189817 3 C s 43 -38.987057 2 C s
44 -14.924888 2 C px 45 13.575940 2 C py
74 13.067270 3 C py 14 -10.480346 1 C s
91 -7.591939 4 H s 131 5.451780 8 H s
111 5.276715 6 H s 16 -5.102214 1 C py
Vector 32 Occ=0.000000D+00 E= 1.825871D-01
MO Center= -9.1D-01, 3.1D-01, -7.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.117562 4 H s 131 -3.912560 8 H s
101 -3.739496 5 H s 121 3.344781 7 H s
45 -3.105766 2 C py 16 2.480278 1 C py
100 2.343623 5 H s 141 2.126557 9 H s
74 -1.975326 3 C py 73 -1.955537 3 C px
Vector 33 Occ=0.000000D+00 E= 2.062052D-01
MO Center= -1.8D-01, 2.1D-01, 6.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.827238 1 C s 72 -18.028249 3 C s
44 10.190247 2 C px 15 5.545209 1 C px
73 4.986114 3 C px 45 -4.660595 2 C py
74 -4.550914 3 C py 43 3.944414 2 C s
141 -3.341686 9 H s 110 -2.708735 6 H s
Vector 34 Occ=0.000000D+00 E= 2.089449D-01
MO Center= 8.9D-02, -1.2D-01, -1.4D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.363982 1 C s 43 -18.368036 2 C s
44 12.148419 2 C px 15 6.910273 1 C px
74 -4.907828 3 C py 131 -3.925583 8 H s
72 -3.902299 3 C s 130 -3.721702 8 H s
68 3.059274 3 C s 45 -2.748592 2 C py
Vector 35 Occ=0.000000D+00 E= 2.203117D-01
MO Center= 3.3D-01, -4.8D-02, 1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.078772 2 C s 72 -52.867143 3 C s
14 -25.639727 1 C s 45 -18.109597 2 C py
74 -8.490053 3 C py 73 7.034964 3 C px
15 -6.386146 1 C px 121 6.228537 7 H s
16 4.188460 1 C py 39 -4.174155 2 C s
Vector 36 Occ=0.000000D+00 E= 2.594533D-01
MO Center= -2.4D-01, 2.7D-01, 3.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.159165 1 C s 44 15.410194 2 C px
72 -11.146431 3 C s 43 -7.823138 2 C s
15 6.974625 1 C px 74 -6.675444 3 C py
121 -6.334311 7 H s 73 -5.623246 3 C px
131 -5.401870 8 H s 141 5.233032 9 H s
Vector 37 Occ=0.000000D+00 E= 2.855784D-01
MO Center= -1.2D+00, 2.6D-01, -2.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.700849 1 C s 72 -13.367004 3 C s
10 8.174972 1 C s 45 -7.301987 2 C py
73 7.190913 3 C px 39 -5.734282 2 C s
110 -5.232952 6 H s 100 -4.751225 5 H s
90 -4.643074 4 H s 121 4.589863 7 H s
Vector 38 Occ=0.000000D+00 E= 3.480402D-01
MO Center= 3.1D-01, -1.6D-01, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.103088 1 C s 43 -17.258691 2 C s
44 13.235606 2 C px 73 -12.524068 3 C px
45 11.212112 2 C py 72 11.033243 3 C s
121 -7.963824 7 H s 131 -7.300016 8 H s
141 7.128037 9 H s 74 -6.019604 3 C py
Vector 39 Occ=0.000000D+00 E= 3.703697D-01
MO Center= 3.7D-01, -4.1D-01, -4.7D-03, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.895870 3 C s 68 9.049676 3 C s
39 -7.738088 2 C s 14 6.805794 1 C s
44 5.950710 2 C px 43 4.855683 2 C s
74 -4.805967 3 C py 41 4.153245 2 C py
70 3.938335 3 C py 45 -2.954408 2 C py
Vector 40 Occ=0.000000D+00 E= 4.063815D-01
MO Center= 1.1D-01, 2.6D-02, 3.5D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.898565 2 C s 72 -7.053744 3 C s
68 -6.108988 3 C s 14 -5.264720 1 C s
45 -4.870581 2 C py 121 2.730605 7 H s
44 -2.314329 2 C px 64 2.245064 3 C s
15 -2.108158 1 C px 10 1.905214 1 C s
Vector 41 Occ=0.000000D+00 E= 4.313090D-01
MO Center= -4.0D-01, 9.6D-02, -1.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.108268 2 C s 14 -8.758224 1 C s
39 -5.649048 2 C s 73 -3.867093 3 C px
10 -3.558102 1 C s 141 3.378963 9 H s
35 2.497355 2 C s 130 -2.388898 8 H s
110 2.327609 6 H s 121 -2.298559 7 H s
Vector 42 Occ=0.000000D+00 E= 4.412149D-01
MO Center= -1.2D-01, 1.8D-01, 6.2D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.572822 2 C s 72 -11.499391 3 C s
14 -8.655150 1 C s 10 -5.763149 1 C s
45 -4.286419 2 C py 74 -3.530683 3 C py
100 3.027314 5 H s 120 2.448340 7 H s
121 2.455609 7 H s 131 -2.242725 8 H s
Vector 43 Occ=0.000000D+00 E= 4.659249D-01
MO Center= -1.9D-01, -1.8D-02, -3.4D-04, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.001634 2 C s 72 -8.831439 3 C s
45 -4.299976 2 C py 44 4.184085 2 C px
74 -4.111113 3 C py 68 -3.760369 3 C s
39 -3.576187 2 C s 91 3.270667 4 H s
131 -3.148439 8 H s 16 2.785776 1 C py
Vector 44 Occ=0.000000D+00 E= 4.693533D-01
MO Center= -7.0D-01, 4.9D-01, -6.9D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.449219 3 C s 45 4.610815 2 C py
39 -4.098751 2 C s 16 -3.670520 1 C py
121 -2.617383 7 H s 10 2.594138 1 C s
91 -2.585340 4 H s 68 2.318031 3 C s
120 -2.141870 7 H s 101 1.725418 5 H s
Vector 45 Occ=0.000000D+00 E= 5.079226D-01
MO Center= 1.6D-01, -2.1D-01, -6.6D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.233631 2 C s 72 -19.735446 3 C s
10 -10.635916 1 C s 45 -5.760022 2 C py
14 -5.355105 1 C s 39 3.852399 2 C s
6 3.251019 1 C s 73 2.674323 3 C px
130 2.226464 8 H s 74 -1.947626 3 C py
Vector 46 Occ=0.000000D+00 E= 5.171026D-01
MO Center= -2.7D-01, -2.1D-02, 2.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.687314 1 C s 72 -4.368397 3 C s
39 -3.880426 2 C s 14 2.820449 1 C s
6 -2.654339 1 C s 45 -2.620471 2 C py
110 -2.417499 6 H s 68 2.329863 3 C s
120 1.874907 7 H s 13 1.705124 1 C pz
Vector 47 Occ=0.000000D+00 E= 5.253356D-01
MO Center= 5.4D-01, 9.4D-02, -3.5D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
45 -2.502647 2 C py 10 2.324509 1 C s
72 -1.935081 3 C s 68 -1.910716 3 C s
14 1.845436 1 C s 120 1.719156 7 H s
100 -1.343303 5 H s 121 1.221179 7 H s
13 -1.055372 1 C pz 130 -0.951302 8 H s
Vector 48 Occ=0.000000D+00 E= 5.389549D-01
MO Center= 3.9D-01, -6.0D-01, 1.2D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.828037 3 C s 68 -11.037757 3 C s
39 8.237456 2 C s 43 -7.799380 2 C s
10 -5.470359 1 C s 64 3.649490 3 C s
44 -3.403368 2 C px 14 -3.152489 1 C s
35 -2.899106 2 C s 121 2.552102 7 H s
Vector 49 Occ=0.000000D+00 E= 5.506688D-01
MO Center= -1.0D-01, 1.6D-01, 1.3D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.531913 2 C s 72 -9.553051 3 C s
10 8.887412 1 C s 68 -5.260160 3 C s
140 3.300605 9 H s 6 -2.921804 1 C s
39 -2.570167 2 C s 74 -2.545641 3 C py
14 -2.476567 1 C s 110 -2.421714 6 H s
Vector 50 Occ=0.000000D+00 E= 5.602342D-01
MO Center= -5.0D-02, 4.4D-01, 3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.832656 2 C s 14 8.168093 1 C s
39 6.454046 2 C s 10 3.979262 1 C s
44 3.828334 2 C px 120 -2.616585 7 H s
15 2.481141 1 C px 110 -2.452563 6 H s
111 2.210362 6 H s 73 -1.984880 3 C px
Vector 51 Occ=0.000000D+00 E= 5.650939D-01
MO Center= -1.9D-01, 1.0D-01, -4.7D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.978155 1 C s 72 -6.230424 3 C s
68 6.191114 3 C s 44 5.832647 2 C px
100 -2.913342 5 H s 101 2.690553 5 H s
15 2.555017 1 C px 74 -2.262053 3 C py
43 -2.079668 2 C s 121 -2.027260 7 H s
Vector 52 Occ=0.000000D+00 E= 5.814219D-01
MO Center= -7.1D-01, -4.9D-01, -2.5D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.247602 2 C s 72 -12.623949 3 C s
10 -8.743880 1 C s 68 4.472877 3 C s
90 4.192362 4 H s 14 -4.166374 1 C s
45 -4.122129 2 C py 39 -3.369419 2 C s
131 2.612494 8 H s 6 2.399199 1 C s
Vector 53 Occ=0.000000D+00 E= 5.992342D-01
MO Center= -1.1D-01, 1.1D-01, 3.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.407596 2 C s 39 -8.552861 2 C s
72 -8.487621 3 C s 14 -4.783792 1 C s
10 4.288895 1 C s 68 2.706178 3 C s
44 -2.469896 2 C px 15 -2.411514 1 C px
45 -2.384808 2 C py 11 2.218637 1 C px
Vector 54 Occ=0.000000D+00 E= 6.033094D-01
MO Center= 4.2D-02, 1.1D-01, -3.6D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.484254 2 C s 72 -13.320556 3 C s
39 -12.422131 2 C s 10 7.701049 1 C s
45 -4.930120 2 C py 14 -4.480165 1 C s
44 -3.450136 2 C px 15 -3.215389 1 C px
35 3.050283 2 C s 11 2.909317 1 C px
Vector 55 Occ=0.000000D+00 E= 6.441933D-01
MO Center= 3.9D-01, -4.0D-02, 3.7D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.523788 1 C s 39 -3.828676 2 C s
43 3.734367 2 C s 72 -3.344507 3 C s
110 -2.353772 6 H s 13 1.853732 1 C pz
6 -1.565223 1 C s 14 1.438324 1 C s
35 1.194257 2 C s 40 1.138924 2 C px
Vector 56 Occ=0.000000D+00 E= 6.757398D-01
MO Center= 4.2D-01, -6.2D-02, -7.8D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.645969 2 C s 14 5.545729 1 C s
39 3.854176 2 C s 10 -3.575272 1 C s
44 2.426951 2 C px 72 2.203473 3 C s
73 -1.665139 3 C px 45 1.441024 2 C py
130 -1.303811 8 H s 6 1.195756 1 C s
Vector 57 Occ=0.000000D+00 E= 6.885296D-01
MO Center= 8.9D-01, -2.6D-01, 6.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.291831 1 C s 43 -13.140047 2 C s
44 10.409554 2 C px 73 -9.306936 3 C px
45 8.435040 2 C py 72 7.697295 3 C s
120 -6.276833 7 H s 130 -5.862162 8 H s
121 -5.788032 7 H s 10 5.246021 1 C s
Vector 58 Occ=0.000000D+00 E= 7.034174D-01
MO Center= -8.7D-01, 2.0D-01, -7.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.798159 1 C s 43 -11.336887 2 C s
10 -9.007374 1 C s 44 6.052966 2 C px
72 -5.407160 3 C s 15 4.793596 1 C px
39 4.543215 2 C s 40 -4.160224 2 C px
11 -3.851877 1 C px 110 -2.909054 6 H s
Vector 59 Occ=0.000000D+00 E= 7.234304D-01
MO Center= 7.3D-01, -1.9D-01, 5.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.161002 3 C s 43 -20.864066 2 C s
68 -15.500118 3 C s 39 15.296450 2 C s
41 -6.633576 2 C py 45 6.626725 2 C py
74 6.495861 3 C py 70 -6.415185 3 C py
44 -5.829860 2 C px 40 5.118414 2 C px
Vector 60 Occ=0.000000D+00 E= 7.855832D-01
MO Center= 1.9D-01, -1.1D-01, -4.6D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.658181 2 C s 41 -3.474454 2 C py
69 3.424796 3 C px 68 -3.304161 3 C s
40 -3.233259 2 C px 72 2.888447 3 C s
73 -2.811040 3 C px 45 2.664897 2 C py
10 -2.617933 1 C s 121 -2.392555 7 H s
Vector 61 Occ=0.000000D+00 E= 7.977585D-01
MO Center= -2.9D-01, 3.7D-01, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.691697 1 C s 43 -4.522611 2 C s
41 3.093799 2 C py 10 -2.907181 1 C s
68 2.824530 3 C s 72 -2.661088 3 C s
39 2.385831 2 C s 12 -2.006173 1 C py
45 -1.986717 2 C py 44 1.961104 2 C px
Vector 62 Occ=0.000000D+00 E= 8.699830D-01
MO Center= -1.0D+00, 1.9D-01, -8.1D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 2.008254 2 C px 69 -2.002984 3 C px
41 1.391412 2 C py 14 1.244369 1 C s
72 -1.087393 3 C s 70 -1.009371 3 C py
120 -0.928655 7 H s 139 0.899038 9 H s
129 -0.859638 8 H s 119 -0.818012 7 H s
Vector 63 Occ=0.000000D+00 E= 9.170941D-01
MO Center= 1.1D+00, -9.9D-01, 1.7D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.404486 1 C s 69 3.491260 3 C px
43 -2.767256 2 C s 40 -2.704273 2 C px
44 2.457702 2 C px 39 2.259768 2 C s
70 2.051784 3 C py 139 -1.644132 9 H s
41 -1.424213 2 C py 129 1.421320 8 H s
Vector 64 Occ=0.000000D+00 E= 9.410198D-01
MO Center= 1.8D-01, -8.8D-03, 1.1D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.523266 1 C s 39 -7.317268 2 C s
72 4.898291 3 C s 40 4.349953 2 C px
11 2.674984 1 C px 45 2.456542 2 C py
41 2.234151 2 C py 69 -2.220914 3 C px
14 -1.772180 1 C s 120 -1.774897 7 H s
Vector 65 Occ=0.000000D+00 E= 9.458370D-01
MO Center= -3.0D-02, 3.5D-02, 8.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.155306 1 C s 40 3.715327 2 C px
14 -3.252960 1 C s 72 2.915033 3 C s
39 -2.844197 2 C s 68 -2.449029 3 C s
11 2.056469 1 C px 43 1.440990 2 C s
45 1.166581 2 C py 42 1.129545 2 C pz
Vector 66 Occ=0.000000D+00 E= 9.867021D-01
MO Center= -2.0D-02, 4.4D-01, -7.6D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.529464 1 C s 10 1.708350 1 C s
39 -1.502297 2 C s 28 1.280796 1 C dyz
99 1.223505 5 H s 43 -1.135183 2 C s
6 -1.111174 1 C s 27 -1.012508 1 C dyy
40 -0.937847 2 C px 44 0.899595 2 C px
Vector 67 Occ=0.000000D+00 E= 1.012595D+00
MO Center= 8.0D-01, -7.0D-01, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.844508 1 C s 39 -2.646996 2 C s
72 1.592681 3 C s 71 -1.521195 3 C pz
42 1.336193 2 C pz 137 1.232636 8 H pz
40 1.134253 2 C px 14 -0.954268 1 C s
41 0.947361 2 C py 11 0.830527 1 C px
Vector 68 Occ=0.000000D+00 E= 1.048973D+00
MO Center= -6.2D-02, 7.6D-03, -6.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.458526 2 C s 41 -4.414598 2 C py
43 -4.265508 2 C s 72 3.884350 3 C s
10 -3.721002 1 C s 68 -2.967474 3 C s
35 -2.863165 2 C s 58 -1.829573 2 C dzz
12 1.552556 1 C py 27 1.521703 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.094249D+00
MO Center= -7.8D-01, 7.8D-02, -1.7D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.104544 2 C s 72 -5.791537 3 C s
14 -5.222974 1 C s 68 -4.036777 3 C s
45 -3.316643 2 C py 12 -2.642706 1 C py
10 -2.009729 1 C s 16 1.995353 1 C py
89 -1.796941 4 H s 35 1.689676 2 C s
Vector 70 Occ=0.000000D+00 E= 1.106085D+00
MO Center= -1.3D-01, -9.7D-02, -6.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.448241 2 C s 10 4.244857 1 C s
43 2.316566 2 C s 35 2.213386 2 C s
68 -2.086713 3 C s 13 -1.972692 1 C pz
40 1.708013 2 C px 99 -1.484889 5 H s
58 1.423351 2 C dzz 72 -1.302856 3 C s
Vector 71 Occ=0.000000D+00 E= 1.141781D+00
MO Center= 6.1D-02, -2.6D-01, -3.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.569985 1 C s 70 3.177630 3 C py
41 2.888718 2 C py 40 -2.850249 2 C px
43 -2.769055 2 C s 68 2.742628 3 C s
44 2.116667 2 C px 10 -1.877081 1 C s
35 -1.773115 2 C s 12 -1.734961 1 C py
Vector 72 Occ=0.000000D+00 E= 1.158636D+00
MO Center= -6.1D-01, 1.7D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.200003 2 C s 14 -4.500568 1 C s
13 2.878070 1 C pz 72 -2.831795 3 C s
12 2.636717 1 C py 41 -2.103772 2 C py
44 -1.946362 2 C px 68 -1.929289 3 C s
89 1.721307 4 H s 109 -1.651060 6 H s
Vector 73 Occ=0.000000D+00 E= 1.188179D+00
MO Center= -8.4D-01, 1.7D-01, -6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.442997 1 C s 43 -5.280584 2 C s
72 5.014538 3 C s 11 4.270893 1 C px
35 -2.647432 2 C s 56 -2.327398 2 C dyy
64 2.084538 3 C s 6 -1.753007 1 C s
14 1.745799 1 C s 53 -1.687120 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.199330D+00
MO Center= -2.7D-01, 1.6D-01, 6.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.886301 3 C s 10 4.003820 1 C s
39 -3.624834 2 C s 64 -3.338572 3 C s
82 -2.573605 3 C dxx 40 2.087842 2 C px
12 -2.040191 1 C py 85 -1.868042 3 C dyy
87 -1.849391 3 C dzz 45 1.727280 2 C py
Vector 75 Occ=0.000000D+00 E= 1.218272D+00
MO Center= -1.3D-02, 7.6D-02, 6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.199075 3 C s 43 -3.100611 2 C s
69 -2.417845 3 C px 10 -2.175632 1 C s
39 -2.125111 2 C s 64 -2.110385 3 C s
26 -1.789336 1 C dxz 72 1.742002 3 C s
41 1.726771 2 C py 109 -1.610261 6 H s
Vector 76 Occ=0.000000D+00 E= 1.276919D+00
MO Center= 4.6D-01, 3.0D-02, -6.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.809613 3 C s 64 -2.071504 3 C s
72 -1.765296 3 C s 85 -1.710897 3 C dyy
83 -1.649345 3 C dxy 130 -1.578703 8 H s
82 -1.491085 3 C dxx 87 -1.420430 3 C dzz
69 -1.359980 3 C px 74 -1.293056 3 C py
Vector 77 Occ=0.000000D+00 E= 1.304074D+00
MO Center= -1.3D-01, -2.7D-02, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.132604 3 C s 10 -9.225407 1 C s
72 -8.816917 3 C s 43 6.614911 2 C s
40 -5.257568 2 C px 39 -4.735994 2 C s
70 3.947267 3 C py 11 -3.456888 1 C px
41 3.297168 2 C py 29 2.603272 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.310808D+00
MO Center= -3.4D-01, 5.9D-01, -1.2D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.586731 1 C s 40 6.021172 2 C px
68 -4.761719 3 C s 72 4.209965 3 C s
43 -3.034814 2 C s 41 -1.910125 2 C py
70 -1.902563 3 C py 44 -1.575693 2 C px
27 -1.352204 1 C dyy 14 -1.219694 1 C s
Vector 79 Occ=0.000000D+00 E= 1.381491D+00
MO Center= -2.7D-01, 1.8D-01, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.174189 2 C s 43 -9.742580 2 C s
72 7.364983 3 C s 68 -3.569775 3 C s
41 -3.069925 2 C py 69 2.268767 3 C px
45 2.072091 2 C py 58 -2.038306 2 C dzz
10 -2.020921 1 C s 35 -1.985638 2 C s
Vector 80 Occ=0.000000D+00 E= 1.388782D+00
MO Center= -2.2D-01, 2.6D-01, -6.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.620773 2 C s 43 -12.458718 2 C s
72 9.112987 3 C s 68 -8.018667 3 C s
35 -3.418432 2 C s 41 -3.179975 2 C py
58 -2.927381 2 C dzz 56 -2.782786 2 C dyy
24 -2.578566 1 C dxx 6 -2.275591 1 C s
Vector 81 Occ=0.000000D+00 E= 1.409731D+00
MO Center= -5.3D-01, 1.3D-01, 7.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.386879 3 C s 43 -6.394317 2 C s
68 -2.695588 3 C s 45 2.579711 2 C py
70 -2.272514 3 C py 89 -2.240608 4 H s
74 2.168207 3 C py 41 -2.102567 2 C py
13 -2.016860 1 C pz 83 1.911996 3 C dxy
Vector 82 Occ=0.000000D+00 E= 1.416834D+00
MO Center= 2.6D-01, 1.3D-01, 2.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.901974 3 C s 10 -4.168753 1 C s
43 -2.408138 2 C s 70 2.087811 3 C py
129 1.975373 8 H s 27 1.939241 1 C dyy
39 1.806365 2 C s 140 -1.718192 9 H s
25 -1.660473 1 C dxy 41 1.558566 2 C py
Vector 83 Occ=0.000000D+00 E= 1.444344D+00
MO Center= -4.4D-01, 1.8D-01, -9.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.034666 1 C dyz 99 2.831288 5 H s
41 -2.648189 2 C py 57 -2.175007 2 C dyz
44 -2.044574 2 C px 89 -1.826649 4 H s
70 -1.756234 3 C py 120 1.694539 7 H s
13 1.652833 1 C pz 83 1.657651 3 C dxy
Vector 84 Occ=0.000000D+00 E= 1.448013D+00
MO Center= -3.7D-01, -1.6D-01, -2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.759840 1 C s 39 -7.660807 2 C s
72 -5.569620 3 C s 43 4.905944 2 C s
68 4.800123 3 C s 29 -4.542381 1 C dzz
6 -4.048032 1 C s 24 -3.309924 1 C dxx
109 2.715411 6 H s 44 2.625745 2 C px
Vector 85 Occ=0.000000D+00 E= 1.480095D+00
MO Center= 4.4D-01, -3.4D-01, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.773072 3 C s 10 9.060120 1 C s
39 -6.922659 2 C s 72 -6.857447 3 C s
85 -4.758065 3 C dyy 64 -4.251012 3 C s
35 3.717035 2 C s 6 -3.440869 1 C s
82 -3.052599 3 C dxx 87 -2.955273 3 C dzz
Vector 86 Occ=0.000000D+00 E= 1.509258D+00
MO Center= 6.1D-01, -1.1D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.156784 1 C s 68 7.643697 3 C s
44 5.964377 2 C px 43 -5.646861 2 C s
39 -4.011630 2 C s 130 -3.972835 8 H s
73 -3.083773 3 C px 129 -2.882819 8 H s
10 2.818982 1 C s 121 -2.815721 7 H s
Vector 87 Occ=0.000000D+00 E= 1.519380D+00
MO Center= 1.1D-01, 3.3D-01, 7.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.363826 2 C s 14 3.952212 1 C s
43 -3.688495 2 C s 26 -3.564310 1 C dxz
44 2.926906 2 C px 109 -2.936584 6 H s
120 -2.658923 7 H s 73 -2.527292 3 C px
45 2.169427 2 C py 55 -1.999843 2 C dxz
Vector 88 Occ=0.000000D+00 E= 1.539489D+00
MO Center= 3.0D-01, 3.1D-01, -7.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.979765 2 C s 39 -9.658785 2 C s
14 -8.959081 1 C s 72 -5.922277 3 C s
45 -4.511285 2 C py 44 -4.323378 2 C px
73 4.232664 3 C px 68 3.807532 3 C s
10 -3.663295 1 C s 120 3.543963 7 H s
Vector 89 Occ=0.000000D+00 E= 1.547587D+00
MO Center= -5.5D-01, -2.2D-01, -2.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.309476 1 C s 14 7.177724 1 C s
43 -4.916421 2 C s 90 -2.833647 4 H s
129 2.446400 8 H s 83 -2.370964 3 C dxy
139 -2.236105 9 H s 110 -2.146677 6 H s
24 -1.997178 1 C dxx 11 -1.829392 1 C px
Vector 90 Occ=0.000000D+00 E= 1.589178D+00
MO Center= -7.1D-01, 1.4D-01, -5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.523404 1 C s 6 6.286028 1 C s
72 -4.998019 3 C s 10 -4.969726 1 C s
27 4.211705 1 C dyy 99 -3.671821 5 H s
29 3.617174 1 C dzz 11 -2.741888 1 C px
109 -2.594861 6 H s 24 2.536750 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.704269D+00
MO Center= -3.1D-01, 4.6D-01, 2.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.003680 1 C s 54 5.112166 2 C dxy
10 -4.288769 1 C s 25 4.128762 1 C dxy
6 3.578612 1 C s 89 -3.373679 4 H s
43 -3.274630 2 C s 27 3.044575 1 C dyy
39 2.875420 2 C s 56 -2.770863 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.860750D+00
MO Center= 1.7D-01, -1.4D-02, 4.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -7.882760 7 H s 56 7.212113 2 C dyy
82 -6.690535 3 C dxx 139 6.495952 9 H s
10 5.919558 1 C s 54 5.663457 2 C dxy
35 4.067349 2 C s 72 3.042620 3 C s
64 -2.982296 3 C s 39 -2.753869 2 C s
Vector 93 Occ=0.000000D+00 E= 1.986856D+00
MO Center= 4.4D-01, -2.8D-02, 5.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.614632 2 C dxx 64 -6.446248 3 C s
129 6.416467 8 H s 85 -5.955747 3 C dyy
43 5.861983 2 C s 6 -5.824343 1 C s
14 -5.849642 1 C s 10 5.518567 1 C s
82 -5.252223 3 C dxx 35 4.672709 2 C s
Vector 94 Occ=0.000000D+00 E= 2.602429D+00
MO Center= -9.1D-01, 4.8D-01, -1.9D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.007188 2 C s 72 -4.123159 3 C s
99 -3.141454 5 H s 109 1.773016 6 H s
13 -1.477730 1 C pz 39 -1.442067 2 C s
45 -1.361045 2 C py 14 -1.239006 1 C s
17 1.168974 1 C pz 98 1.136773 5 H s
Vector 95 Occ=0.000000D+00 E= 2.669162D+00
MO Center= -1.0D+00, -1.4D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.530983 2 C s 89 3.449388 4 H s
68 -3.381197 3 C s 10 -2.917070 1 C s
139 -2.492932 9 H s 82 2.269254 3 C dxx
109 -2.101193 6 H s 35 -2.065719 2 C s
56 -2.029273 2 C dyy 119 2.011592 7 H s
Vector 96 Occ=0.000000D+00 E= 2.749846D+00
MO Center= 6.0D-01, -1.5D-01, 6.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.640603 7 H s 129 -3.755999 8 H s
39 2.634558 2 C s 35 -2.394460 2 C s
56 -2.235910 2 C dyy 64 1.968483 3 C s
10 -1.933887 1 C s 41 -1.603803 2 C py
68 -1.492930 3 C s 70 -1.386654 3 C py
Vector 97 Occ=0.000000D+00 E= 2.764486D+00
MO Center= 3.7D-01, 3.1D-02, 8.7D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.500066 5 H s 43 -1.144459 2 C s
38 1.114346 2 C pz 72 1.014858 3 C s
67 0.970069 3 C pz 34 -0.895948 2 C pz
68 0.892721 3 C s 109 -0.892501 6 H s
39 -0.870386 2 C s 26 -0.832707 1 C dxz
Vector 98 Occ=0.000000D+00 E= 2.814397D+00
MO Center= 6.7D-01, -1.6D-01, 1.6D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.811584 3 C s 139 3.882046 9 H s
43 -3.276282 2 C s 14 -2.861188 1 C s
68 -2.608850 3 C s 45 2.494348 2 C py
129 2.479158 8 H s 39 2.170116 2 C s
109 -2.157293 6 H s 119 2.092195 7 H s
Vector 99 Occ=0.000000D+00 E= 2.894859D+00
MO Center= 6.8D-01, -3.2D-01, 7.6D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.258225 2 C pz 67 -1.247686 3 C pz
72 1.175718 3 C s 43 -1.098497 2 C s
89 0.912747 4 H s 63 0.872887 3 C pz
34 -0.846309 2 C pz 139 0.723454 9 H s
86 -0.670797 3 C dyz 41 -0.581907 2 C py
Vector 100 Occ=0.000000D+00 E= 2.953992D+00
MO Center= 4.4D-01, -2.2D-01, 9.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.603816 9 H s 39 3.406449 2 C s
69 2.942405 3 C px 6 2.880250 1 C s
89 -2.699886 4 H s 119 2.500719 7 H s
35 -2.353906 2 C s 109 -2.316019 6 H s
53 -2.192901 2 C dxx 41 -2.095497 2 C py
Vector 101 Occ=0.000000D+00 E= 3.028570D+00
MO Center= -4.7D-01, 8.8D-02, -5.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.089149 1 C s 43 -4.448673 2 C s
129 4.096029 8 H s 99 3.859506 5 H s
64 -3.752909 3 C s 109 3.627169 6 H s
6 -3.565051 1 C s 89 2.986352 4 H s
82 -2.666507 3 C dxx 85 -2.658229 3 C dyy
Vector 102 Occ=0.000000D+00 E= 3.108630D+00
MO Center= -9.1D-02, 8.4D-02, -8.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.571280 5 H s 89 1.482153 4 H s
12 1.339040 1 C py 10 0.995022 1 C s
54 0.987556 2 C dxy 119 -0.879637 7 H s
139 0.877349 9 H s 35 0.853591 2 C s
51 0.851759 2 C dyz 78 0.759040 3 C dxz
Vector 103 Occ=0.000000D+00 E= 3.155367D+00
MO Center= -8.8D-02, 5.1D-03, 5.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.955616 1 C s 119 -1.929872 7 H s
109 -1.831760 6 H s 40 1.723650 2 C px
53 1.702559 2 C dxx 35 1.512127 2 C s
72 1.379501 3 C s 70 -1.367079 3 C py
85 -1.210590 3 C dyy 14 -1.008501 1 C s
Vector 104 Occ=0.000000D+00 E= 3.161825D+00
MO Center= 7.1D-02, -1.8D-01, 4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.570116 6 H s 89 -1.275926 4 H s
13 -1.246113 1 C pz 10 1.238780 1 C s
26 1.178091 1 C dxz 39 -1.149276 2 C s
43 1.031213 2 C s 82 1.001816 3 C dxx
40 0.971795 2 C px 99 -0.905331 5 H s
Vector 105 Occ=0.000000D+00 E= 3.170963D+00
MO Center= 4.9D-01, -3.6D-01, 6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.006401 2 C s 109 -1.557318 6 H s
72 -1.536173 3 C s 64 1.434753 3 C s
139 -1.335273 9 H s 68 -1.311276 3 C s
82 1.285197 3 C dxx 10 1.277920 1 C s
39 -1.129175 2 C s 54 1.063622 2 C dxy
Vector 106 Occ=0.000000D+00 E= 3.199196D+00
MO Center= 6.1D-02, 5.6D-02, 3.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.287819 1 C s 119 -2.409423 7 H s
40 2.371804 2 C px 68 2.137348 3 C s
41 1.636857 2 C py 69 -1.613332 3 C px
99 -1.583146 5 H s 64 -1.525982 3 C s
85 -1.228529 3 C dyy 53 1.130113 2 C dxx
Vector 107 Occ=0.000000D+00 E= 3.230758D+00
MO Center= -4.8D-01, 5.6D-02, -1.2D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.567507 3 C s 89 1.782072 4 H s
43 -1.755905 2 C s 14 1.573470 1 C s
25 -1.521068 1 C dxy 41 1.321592 2 C py
39 -1.142268 2 C s 28 -1.069516 1 C dyz
69 -1.012389 3 C px 72 0.991533 3 C s
Vector 108 Occ=0.000000D+00 E= 3.260711D+00
MO Center= 4.3D-02, -1.4D-02, 4.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.482404 3 C s 40 1.695747 2 C px
69 -1.532394 3 C px 10 1.521606 1 C s
41 1.466022 2 C py 83 -1.378421 3 C dxy
43 -1.260075 2 C s 119 -1.239810 7 H s
26 -1.023086 1 C dxz 85 -0.890641 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.387240D+00
MO Center= 4.7D-01, 1.2D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.881457 1 C s 40 3.734886 2 C px
39 -3.155234 2 C s 72 2.608789 3 C s
85 -1.910697 3 C dyy 45 1.816122 2 C py
11 1.784286 1 C px 120 -1.730932 7 H s
129 1.632590 8 H s 53 1.604261 2 C dxx
Vector 110 Occ=0.000000D+00 E= 3.405197D+00
MO Center= -1.3D-01, -1.2D-02, -2.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.301733 1 C s 72 4.416531 3 C s
43 -3.384715 2 C s 40 3.089832 2 C px
68 -2.773124 3 C s 11 2.266663 1 C px
6 -1.658709 1 C s 27 -1.572928 1 C dyy
70 -1.367065 3 C py 45 1.291416 2 C py
Vector 111 Occ=0.000000D+00 E= 3.435260D+00
MO Center= -3.6D-02, 1.3D-01, -4.5D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.856804 3 C s 72 -3.502104 3 C s
44 2.171651 2 C px 43 2.128809 2 C s
99 -2.105682 5 H s 41 1.999546 2 C py
10 -1.964637 1 C s 6 1.642348 1 C s
39 -1.598757 2 C s 14 1.569643 1 C s
Vector 112 Occ=0.000000D+00 E= 3.480449D+00
MO Center= 9.2D-02, -2.3D-01, 9.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.972205 9 H s 64 -2.002838 3 C s
65 -1.847132 3 C px 145 -1.672053 9 H px
82 -1.615956 3 C dxx 25 1.408236 1 C dxy
85 -1.078851 3 C dyy 129 1.022398 8 H s
39 0.940629 2 C s 140 0.905066 9 H s
Vector 113 Occ=0.000000D+00 E= 3.521037D+00
MO Center= -2.7D-01, 1.5D-01, -5.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.007531 1 C pz 99 1.988469 5 H s
89 1.960745 4 H s 129 -1.864700 8 H s
43 1.640753 2 C s 64 1.534322 3 C s
55 1.474527 2 C dxz 27 -1.450286 1 C dyy
9 1.385457 1 C pz 72 -1.381683 3 C s
Vector 114 Occ=0.000000D+00 E= 3.555559D+00
MO Center= -3.8D-01, 1.0D-01, -1.8D-04, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.641699 4 H s 68 -2.053735 3 C s
129 -1.951909 8 H s 64 1.917650 3 C s
8 1.771081 1 C py 12 1.556658 1 C py
39 1.560496 2 C s 26 -1.436504 1 C dxz
9 1.269050 1 C pz 83 1.267688 3 C dxy
Vector 115 Occ=0.000000D+00 E= 3.599039D+00
MO Center= -3.4D-01, 7.9D-02, -6.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.143422 6 H s 9 -2.581292 1 C pz
43 -2.585415 2 C s 39 2.471693 2 C s
99 -1.955954 5 H s 13 -1.853571 1 C pz
28 -1.683137 1 C dyz 129 -1.621218 8 H s
66 -1.603201 3 C py 72 1.471409 3 C s
Vector 116 Occ=0.000000D+00 E= 3.613372D+00
MO Center= -4.2D-01, 2.3D-01, -6.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.782885 2 C s 99 2.748571 5 H s
8 -2.140927 1 C py 28 2.048049 1 C dyz
89 -2.055889 4 H s 12 -1.895280 1 C py
14 1.861227 1 C s 53 1.829838 2 C dxx
119 -1.739262 7 H s 11 -1.655321 1 C px
Vector 117 Occ=0.000000D+00 E= 3.663925D+00
MO Center= -1.0D-01, -4.2D-03, -9.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.573329 8 H s 64 4.531071 3 C s
43 3.848607 2 C s 39 -3.765050 2 C s
85 3.754752 3 C dyy 53 -3.256760 2 C dxx
139 -3.186673 9 H s 82 3.016161 3 C dxx
14 -2.785105 1 C s 119 2.536660 7 H s
Vector 118 Occ=0.000000D+00 E= 3.679607D+00
MO Center= 4.6D-01, -1.1D-01, 6.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.950358 2 C s 89 1.661501 4 H s
43 -1.497832 2 C s 72 1.302454 3 C s
64 -1.279716 3 C s 41 -1.133799 2 C py
68 -1.091568 3 C s 86 1.084182 3 C dyz
139 1.053783 9 H s 57 1.039939 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.747385D+00
MO Center= -2.1D-01, 1.7D-01, -9.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.570243 2 C dxy 119 -2.505241 7 H s
83 -2.296185 3 C dxy 37 2.182757 2 C py
25 1.974714 1 C dxy 72 -1.621509 3 C s
66 1.532610 3 C py 12 1.274505 1 C py
129 1.206714 8 H s 53 1.093648 2 C dxx
Vector 120 Occ=0.000000D+00 E= 3.783380D+00
MO Center= -1.1D-01, -2.6D-02, -4.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.999471 1 C s 68 2.680932 3 C s
83 -2.546196 3 C dxy 44 2.488929 2 C px
41 2.430053 2 C py 139 2.361768 9 H s
54 2.189623 2 C dxy 129 1.887893 8 H s
70 1.833252 3 C py 72 -1.811487 3 C s
Vector 121 Occ=0.000000D+00 E= 3.817836D+00
MO Center= -5.5D-01, 1.4D-01, -3.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.625592 7 H s 56 -3.164926 2 C dyy
43 -2.510158 2 C s 54 -1.917327 2 C dxy
129 1.923106 8 H s 35 -1.892301 2 C s
39 1.805665 2 C s 72 1.591067 3 C s
6 -1.560378 1 C s 14 1.533316 1 C s
Vector 122 Occ=0.000000D+00 E= 3.831393D+00
MO Center= -8.0D-02, -1.6D-01, -3.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.110263 9 H s 82 -3.607268 3 C dxx
119 -3.049237 7 H s 54 2.483666 2 C dxy
56 2.239071 2 C dyy 65 -2.180521 3 C px
64 -1.494309 3 C s 145 -1.472099 9 H px
37 1.167676 2 C py 35 1.010971 2 C s
Vector 123 Occ=0.000000D+00 E= 3.936697D+00
MO Center= 9.8D-01, -2.6D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.118887 2 C s 72 -0.928054 3 C s
124 -0.676010 7 H pz 134 -0.654391 8 H pz
144 -0.649110 9 H pz 14 -0.618041 1 C s
55 -0.598419 2 C dxz 127 0.562482 7 H pz
137 0.562505 8 H pz 86 0.522290 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.959300D+00
MO Center= -6.6D-01, 2.3D-01, 9.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.497347 3 C s 72 1.239365 3 C s
26 -0.887827 1 C dxz 43 -0.871699 2 C s
39 -0.847608 2 C s 6 0.829813 1 C s
56 0.805042 2 C dyy 109 -0.785721 6 H s
10 -0.744222 1 C s 29 0.695586 1 C dzz
Vector 125 Occ=0.000000D+00 E= 3.979016D+00
MO Center= 3.6D-01, -4.9D-01, 6.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.938745 2 C s 14 -1.569303 1 C s
10 -0.970952 1 C s 53 -0.796206 2 C dxx
143 -0.745118 9 H py 129 -0.633498 8 H s
90 0.598404 4 H s 56 0.566680 2 C dyy
132 -0.535932 8 H px 146 0.515885 9 H py
Vector 126 Occ=0.000000D+00 E= 3.997392D+00
MO Center= 1.2D+00, -4.3D-01, 2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.972768 3 C dxz 144 0.876822 9 H pz
78 -0.865893 3 C dxz 147 -0.776135 9 H pz
14 -0.638138 1 C s 68 -0.547126 3 C s
57 -0.524846 2 C dyz 43 0.479886 2 C s
86 0.416396 3 C dyz 127 0.395290 7 H pz
Vector 127 Occ=0.000000D+00 E= 4.008300D+00
MO Center= 1.8D-01, -7.1D-02, -2.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.707412 3 C s 43 -1.109770 2 C s
45 0.863738 2 C py 68 -0.807880 3 C s
124 0.714562 7 H pz 54 -0.678412 2 C dxy
134 -0.675193 8 H pz 40 0.649151 2 C px
10 0.627568 1 C s 39 0.619737 2 C s
Vector 128 Occ=0.000000D+00 E= 4.033760D+00
MO Center= -3.6D-01, 3.3D-01, -1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.101084 3 C s 43 -3.538027 2 C s
45 2.000261 2 C py 54 -1.692047 2 C dxy
40 1.574554 2 C px 10 1.531086 1 C s
82 1.134532 3 C dxx 73 -1.111978 3 C px
39 1.065533 2 C s 6 -0.958103 1 C s
Vector 129 Occ=0.000000D+00 E= 4.048459D+00
MO Center= -6.1D-01, 1.9D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.662035 1 C s 39 -2.792232 2 C s
72 -2.373034 3 C s 68 1.639411 3 C s
119 1.442339 7 H s 129 -1.398833 8 H s
36 -1.305132 2 C px 54 -1.297789 2 C dxy
89 -1.243715 4 H s 139 -1.234108 9 H s
Vector 130 Occ=0.000000D+00 E= 4.117332D+00
MO Center= -1.3D+00, 3.2D-01, -5.2D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.145455 1 C s 13 -0.998511 1 C pz
43 -0.936882 2 C s 119 0.763101 7 H s
94 -0.700537 4 H pz 97 0.658368 4 H pz
64 0.642446 3 C s 56 -0.637385 2 C dyy
82 0.638742 3 C dxx 103 -0.610631 5 H py
Vector 131 Occ=0.000000D+00 E= 4.133780D+00
MO Center= -1.3D+00, 3.7D-01, 2.0D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.142118 1 C py 72 -0.956974 3 C s
43 0.949510 2 C s 113 0.904705 6 H py
116 -0.906629 6 H py 64 -0.717558 3 C s
28 0.705613 1 C dyz 25 -0.677440 1 C dxy
85 -0.647598 3 C dyy 54 -0.524340 2 C dxy
Vector 132 Occ=0.000000D+00 E= 4.154304D+00
MO Center= 2.3D-01, -9.7D-02, -4.4D-03, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.897057 2 C s 10 -3.123444 1 C s
119 3.134800 7 H s 56 -2.816576 2 C dyy
35 -2.214796 2 C s 43 -2.187349 2 C s
14 2.170640 1 C s 54 -1.828031 2 C dxy
40 -1.814410 2 C px 82 1.704250 3 C dxx
Vector 133 Occ=0.000000D+00 E= 4.191416D+00
MO Center= -2.2D-01, -2.2D-01, -2.5D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.666636 3 C s 39 -2.302657 2 C s
10 -2.067347 1 C s 72 -2.049104 3 C s
43 1.649507 2 C s 70 1.504181 3 C py
40 -1.354504 2 C px 41 1.215147 2 C py
64 -1.177830 3 C s 11 -1.163046 1 C px
Vector 134 Occ=0.000000D+00 E= 4.243816D+00
MO Center= 6.3D-02, 5.4D-01, -8.3D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.065958 3 C s 39 -4.287876 2 C s
41 2.399763 2 C py 72 -2.312263 3 C s
53 2.199377 2 C dxx 85 -2.027120 3 C dyy
43 1.900737 2 C s 64 -1.879902 3 C s
70 1.618823 3 C py 35 1.588598 2 C s
Vector 135 Occ=0.000000D+00 E= 4.438563D+00
MO Center= 1.7D-02, 3.2D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.266574 2 C s 14 2.994725 1 C s
139 2.751496 9 H s 68 -2.349566 3 C s
43 -2.328522 2 C s 82 -2.074718 3 C dxx
119 -2.078907 7 H s 129 1.760708 8 H s
54 1.365841 2 C dxy 64 -1.253124 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642116D+00
MO Center= 7.3D-01, -3.5D-01, 9.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.265699 1 C s 43 -3.796435 2 C s
129 -2.413697 8 H s 68 2.024289 3 C s
53 -1.976373 2 C dxx 85 1.974299 3 C dyy
44 1.886072 2 C px 35 -1.861598 2 C s
139 -1.778392 9 H s 6 1.649863 1 C s
Vector 137 Occ=0.000000D+00 E= 4.909753D+00
MO Center= 5.8D-02, 3.5D-01, 4.7D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.148357 2 C dxx 6 2.125554 1 C s
10 -1.858278 1 C s 139 -1.847075 9 H s
24 1.692376 1 C dxx 7 1.663547 1 C px
36 1.495564 2 C px 64 1.387816 3 C s
82 1.379520 3 C dxx 29 1.306650 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.059486D+00
MO Center= 1.4D-02, -4.9D-01, -7.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.548565 1 C s 44 1.521247 2 C px
43 -1.319689 2 C s 73 -1.279590 3 C px
130 -1.043345 8 H s 66 1.016276 3 C py
140 0.857340 9 H s 45 0.814744 2 C py
8 -0.809069 1 C py 121 -0.770663 7 H s
Vector 139 Occ=0.000000D+00 E= 5.072793D+00
MO Center= -1.2D+00, 5.2D-01, 2.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.934827 3 C s 43 -1.561068 2 C s
9 1.490065 1 C pz 20 -0.988886 1 C dxz
109 -0.991496 6 H s 44 -0.979328 2 C px
99 0.842725 5 H s 114 0.808568 6 H pz
22 0.759635 1 C dyz 74 0.755222 3 C py
Vector 140 Occ=0.000000D+00 E= 5.170063D+00
MO Center= -4.8D-01, -1.8D-01, -1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.255464 2 C dxy 43 -2.723475 2 C s
119 -2.715131 7 H s 72 2.061097 3 C s
66 1.984273 3 C py 37 1.955018 2 C py
139 1.780127 9 H s 82 -1.417488 3 C dxx
8 1.336199 1 C py 129 1.247421 8 H s
Vector 141 Occ=0.000000D+00 E= 5.197141D+00
MO Center= 7.0D-01, 1.7D-03, 5.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 1.944878 2 C dyy 37 -1.755830 2 C py
35 1.729635 2 C s 65 1.647259 3 C px
83 1.599014 3 C dxy 66 -1.449008 3 C py
64 -1.355185 3 C s 48 -1.225237 2 C dxy
82 -1.077965 3 C dxx 39 -1.049690 2 C s
Vector 142 Occ=0.000000D+00 E= 8.652542D+00
MO Center= 7.0D-01, -2.1D-01, 8.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.353512 3 C s 43 -4.819637 2 C s
39 4.680064 2 C s 35 4.466973 2 C s
68 3.478753 3 C s 14 2.772554 1 C s
76 -2.289172 3 C dxx 79 -2.260782 3 C dyy
81 -2.266242 3 C dzz 47 -2.226456 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811088D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.052614 1 C s 6 6.655028 1 C s
21 -3.162026 1 C dyy 23 -3.173279 1 C dzz
18 -3.129510 1 C dxx 27 -2.497848 1 C dyy
29 -2.408253 1 C dzz 24 -2.390263 1 C dxx
43 -2.238109 2 C s 2 -1.794927 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949298D+00
MO Center= 6.2D-01, -1.6D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.754892 2 C s 68 -5.908507 3 C s
35 4.397319 2 C s 64 -4.282343 3 C s
43 -3.520992 2 C s 72 3.525828 3 C s
50 -2.310929 2 C dyy 52 -2.300121 2 C dzz
10 -2.260235 1 C s 47 -2.266010 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463717D+01
MO Center= 6.8D-01, -2.5D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.605443 2 C s 64 -5.029039 3 C s
39 -4.983131 2 C s 68 -4.729231 3 C s
35 -3.470350 2 C s 14 -3.296335 1 C s
60 3.311882 3 C s 31 2.845965 2 C s
53 2.004035 2 C dxx 81 1.994463 3 C dzz
Vector 146 Occ=0.000000D+00 E= 3.531339D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.584952 1 C s 6 5.741862 1 C s
2 -4.412339 1 C s 39 -3.224857 2 C s
27 -2.775913 1 C dyy 23 -2.707657 1 C dzz
21 -2.690046 1 C dyy 18 -2.649621 1 C dxx
24 -2.617388 1 C dxx 29 -2.590363 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561690D+01
MO Center= 6.2D-01, -1.3D-01, 7.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.933684 2 C s 68 -6.781544 3 C s
43 -5.194332 2 C s 72 4.667402 3 C s
35 4.178195 2 C s 64 -3.712909 3 C s
31 -3.367225 2 C s 60 3.039638 3 C s
53 -2.473693 2 C dxx 58 -2.276455 2 C dzz
center of mass
--------------
x = 0.05154505 y = -0.00275509 z = 0.00590789
moments of inertia (a.u.)
------------------
69.514405531408 59.585950481836 -19.479044668339
59.585950481836 165.284264935600 9.844591005350
-19.479044668339 9.844591005350 218.180246069718
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137959 -0.068979 -0.068979 -0.000000
1 0 1 0 0.083400 0.041700 0.041700 0.000000
1 0 0 1 -0.008189 -0.004095 -0.004095 -0.000000
2 2 0 0 -14.594291 -58.004942 -58.004942 101.415593
2 1 1 0 0.036969 17.785499 17.785499 -35.534029
2 1 0 1 0.189617 -6.035441 -6.035441 12.260500
2 0 2 0 -14.284339 -28.821497 -28.821497 43.358655
2 0 1 1 -0.140630 3.022513 3.022513 -6.185657
2 0 0 2 -16.337127 -11.812764 -11.812764 7.288402
Task times cpu: 17.4s wall: 17.6s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17400150 0.38180763 -0.14264863
2 C 6.0000 0.31640350 0.35184663 0.00655338
3 C 6.0000 1.05024950 -0.74429638 0.15815438
4 H 1.0000 -1.54744850 -0.55104538 -0.57112763
5 H 1.0000 -1.48040150 1.18222363 -0.82110563
6 H 1.0000 -1.66883750 0.54129663 0.81504938
7 H 1.0000 0.81588050 1.31602463 -0.00426362
8 H 1.0000 0.60046650 -1.72968038 0.17745538
9 H 1.0000 2.12443150 -0.69496638 0.27163738
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8619703772
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81265
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62065
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12103
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -26.58220
24 Torsion 3 2 1 5 -145.00217
25 Torsion 3 2 1 6 94.48326
26 Torsion 4 1 2 7 153.97583
27 Torsion 5 1 2 7 35.55586
28 Torsion 6 1 2 7 -84.95871
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17400150 0.38180763 -0.14264863
C 0.31640350 0.35184663 0.00655338
C 1.05024950 -0.74429638 0.15815438
H -1.54744850 -0.55104538 -0.57112763
H -1.48040150 1.18222363 -0.82110563
H -1.66883750 0.54129663 0.81504938
H 0.81588050 1.31602463 -0.00426362
H 0.60046650 -1.72968038 0.17745538
H 2.12443150 -0.69496638 0.27163738
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 940.7
Time prior to 1st pass: 940.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9502221275 -1.89D+02 3.92D-04 8.13D-03 945.0
d= 0,ls=0.0,diis 2 -117.9517358502 -1.51D-03 5.51D-05 5.43D-05 949.5
d= 0,ls=0.0,diis 3 -117.9517514409 -1.56D-05 1.19D-05 2.39D-06 953.7
d= 0,ls=0.0,diis 4 -117.9517513226 1.18D-07 6.14D-06 3.49D-06 957.9
Total DFT energy = -117.951751322591
One electron energy = -297.140432873139
Coulomb energy = 126.835788133618
Exchange-Corr. energy = -18.509076960271
Nuclear repulsion energy = 70.861970377201
Numeric. integr. density = 24.000004347761
Total iterative time = 17.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017885D+01
MO Center= 3.2D-01, 3.5D-01, 6.6D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564827 2 C s 31 0.452879 2 C s
39 0.068445 2 C s 43 -0.051370 2 C s
35 0.030087 2 C s 72 0.028700 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016907D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452972 1 C s
10 0.058220 1 C s 6 0.035585 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016298D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564844 3 C s 60 0.452955 3 C s
68 0.058268 3 C s 64 0.036630 3 C s
Vector 4 Occ=2.000000D+00 E=-7.909317D-01
MO Center= 8.1D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.344018 2 C s 64 0.256623 3 C s
6 0.253025 1 C s 39 0.138154 2 C s
31 -0.128665 2 C s 68 0.098319 3 C s
60 -0.096747 3 C s 2 -0.093400 1 C s
30 -0.086649 2 C s 10 0.081116 1 C s
Vector 5 Occ=2.000000D+00 E=-6.896540D-01
MO Center= -2.6D-01, 8.8D-03, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341794 1 C s 64 -0.307259 3 C s
10 0.149490 1 C s 2 -0.126149 1 C s
68 -0.117330 3 C s 36 -0.111883 2 C px
60 0.110481 3 C s 99 0.085424 5 H s
1 -0.084167 1 C s 32 -0.080142 2 C px
Vector 6 Occ=2.000000D+00 E=-5.575922D-01
MO Center= 3.8D-01, -7.8D-02, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301092 2 C s 64 -0.232772 3 C s
119 0.139758 7 H s 39 0.133527 2 C s
6 -0.129610 1 C s 129 -0.116511 8 H s
66 0.115217 3 C py 118 0.114399 7 H s
68 -0.110516 3 C s 31 -0.101777 2 C s
Vector 7 Occ=2.000000D+00 E=-4.706965D-01
MO Center= 4.9D-01, -5.1D-02, 2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206393 3 C px 139 0.173561 9 H s
37 0.160786 2 C py 61 0.152333 3 C px
138 0.125932 9 H s 119 0.122992 7 H s
8 0.121534 1 C py 33 0.118820 2 C py
99 0.102538 5 H s 69 0.098643 3 C px
Vector 8 Occ=2.000000D+00 E=-4.270173D-01
MO Center= 1.8D-02, -3.4D-01, 1.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225508 3 C py 129 -0.181012 8 H s
36 0.171490 2 C px 62 0.165684 3 C py
7 -0.160405 1 C px 128 -0.124445 8 H s
37 -0.123653 2 C py 32 0.120457 2 C px
70 0.115825 3 C py 89 0.111238 4 H s
Vector 9 Occ=2.000000D+00 E=-4.201767D-01
MO Center= -1.2D+00, 4.0D-01, 2.9D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275455 1 C pz 109 0.217121 6 H s
5 0.196806 1 C pz 13 0.165577 1 C pz
108 0.153681 6 H s 99 -0.126810 5 H s
89 -0.115531 4 H s 38 0.101392 2 C pz
110 0.092952 6 H s 98 -0.088792 5 H s
Vector 10 Occ=2.000000D+00 E=-3.744581D-01
MO Center= -5.3D-01, 2.0D-01, -2.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226137 1 C py 99 0.187168 5 H s
4 0.162248 1 C py 89 -0.157157 4 H s
65 -0.155914 3 C px 12 0.151060 1 C py
98 0.133884 5 H s 37 -0.121171 2 C py
139 -0.121464 9 H s 61 -0.113956 3 C px
Vector 11 Occ=2.000000D+00 E=-3.490447D-01
MO Center= 3.1D-01, -2.7D-02, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.180698 7 H s 7 0.174302 1 C px
36 -0.165776 2 C px 129 -0.143730 8 H s
37 -0.132612 2 C py 118 -0.132735 7 H s
139 0.133242 9 H s 3 0.120544 1 C px
65 0.115482 3 C px 32 -0.113886 2 C px
Vector 12 Occ=2.000000D+00 E=-2.628753D-01
MO Center= 5.3D-01, -1.9D-01, 9.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274773 3 C pz 38 0.253719 2 C pz
71 0.235722 3 C pz 42 0.212833 2 C pz
63 0.183132 3 C pz 34 0.168028 2 C pz
109 -0.104623 6 H s 110 -0.092982 6 H s
9 -0.079394 1 C pz 108 -0.068029 6 H s
Vector 13 Occ=0.000000D+00 E=-4.567463D-03
MO Center= -6.0D-01, 4.8D-01, -2.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.908091 1 C s 43 -3.629245 2 C s
72 2.460661 3 C s 44 1.750953 2 C px
121 -1.540856 7 H s 45 1.184344 2 C py
131 -1.073436 8 H s 101 -1.042079 5 H s
111 -1.030682 6 H s 91 -0.908350 4 H s
Vector 14 Occ=0.000000D+00 E=-2.615162D-03
MO Center= 4.7D-01, -3.4D-01, 4.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.221914 3 C s 43 -1.074752 2 C s
46 -0.767350 2 C pz 91 -0.716238 4 H s
75 0.694886 3 C pz 111 0.635305 6 H s
14 0.580436 1 C s 45 0.511719 2 C py
42 -0.404069 2 C pz 71 0.352020 3 C pz
Vector 15 Occ=0.000000D+00 E= 1.541909D-02
MO Center= 5.2D-01, 3.9D-01, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.119637 1 C s 121 2.392731 7 H s
72 -2.186888 3 C s 141 1.744554 9 H s
91 -1.468602 4 H s 43 -1.414610 2 C s
45 -1.137494 2 C py 111 -0.875030 6 H s
101 -0.604407 5 H s 131 -0.559991 8 H s
Vector 16 Occ=0.000000D+00 E= 1.747545D-02
MO Center= 5.0D-01, -8.8D-01, -3.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.562726 3 C s 43 -3.036215 2 C s
131 -2.471611 8 H s 101 1.438745 5 H s
141 -1.281494 9 H s 121 1.184627 7 H s
15 0.493795 1 C px 74 -0.433571 3 C py
111 0.371305 6 H s 44 0.334846 2 C px
Vector 17 Occ=0.000000D+00 E= 3.542360D-02
MO Center= -1.5D+00, 9.7D-01, 6.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.992531 2 C s 72 -5.456006 3 C s
111 -4.067983 6 H s 101 2.796808 5 H s
45 -1.870191 2 C py 17 1.781703 1 C pz
73 1.522940 3 C px 91 1.506120 4 H s
14 -1.246608 1 C s 141 -0.710729 9 H s
Vector 18 Occ=0.000000D+00 E= 4.542005D-02
MO Center= 8.3D-01, -2.1D-01, 6.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.891357 9 H s 121 -5.019867 7 H s
131 -4.799142 8 H s 43 4.311337 2 C s
73 -3.622272 3 C px 44 3.235023 2 C px
74 -2.827597 3 C py 45 2.240103 2 C py
72 -1.774430 3 C s 101 1.510469 5 H s
Vector 19 Occ=0.000000D+00 E= 5.538182D-02
MO Center= -8.6D-01, -7.5D-01, -6.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.739547 4 H s 131 -3.576964 8 H s
101 -3.201048 5 H s 141 1.760478 9 H s
16 1.612061 1 C py 73 -1.459699 3 C px
44 1.355271 2 C px 43 -1.242627 2 C s
121 0.896748 7 H s 74 -0.872128 3 C py
Vector 20 Occ=0.000000D+00 E= 7.975329D-02
MO Center= -5.7D-01, 5.2D-02, -8.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.805997 1 C s 43 -6.505929 2 C s
15 3.589761 1 C px 72 3.383830 3 C s
121 -3.172281 7 H s 44 3.080088 2 C px
111 2.656536 6 H s 131 -2.082322 8 H s
45 1.514160 2 C py 17 -1.383926 1 C pz
Vector 21 Occ=0.000000D+00 E= 8.849564D-02
MO Center= 4.9D-01, -2.6D-01, 1.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.766672 2 C s 72 -9.857569 3 C s
14 -8.197076 1 C s 45 -4.621220 2 C py
121 3.880415 7 H s 73 3.396504 3 C px
15 -2.640294 1 C px 44 -2.598652 2 C px
101 -1.981922 5 H s 141 -1.988269 9 H s
Vector 22 Occ=0.000000D+00 E= 8.877210D-02
MO Center= -3.3D-01, -3.2D-01, 3.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.687606 2 C s 72 -14.071619 3 C s
14 -6.556665 1 C s 45 -6.438689 2 C py
121 3.632325 7 H s 16 3.477323 1 C py
73 3.364561 3 C px 91 3.103865 4 H s
74 -2.954212 3 C py 101 -2.719274 5 H s
Vector 23 Occ=0.000000D+00 E= 1.022924D-01
MO Center= -4.3D-01, 1.1D+00, 2.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 20.200731 2 C s 14 -14.697882 1 C s
72 -9.311522 3 C s 73 4.674897 3 C px
45 -4.604668 2 C py 44 -4.295568 2 C px
15 -4.128407 1 C px 141 -4.017756 9 H s
121 3.907719 7 H s 131 3.351826 8 H s
Vector 24 Occ=0.000000D+00 E= 1.142689D-01
MO Center= 3.2D-01, 7.0D-02, 3.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.150097 2 C s 14 10.335482 1 C s
44 6.188462 2 C px 73 -3.333481 3 C px
16 2.335713 1 C py 15 2.201807 1 C px
72 -2.165269 3 C s 141 1.916670 9 H s
46 1.758475 2 C pz 68 -1.468383 3 C s
Vector 25 Occ=0.000000D+00 E= 1.226630D-01
MO Center= -8.3D-01, 4.9D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.187787 1 C s 72 3.220772 3 C s
91 -3.236333 4 H s 44 3.187599 2 C px
101 -3.177939 5 H s 141 -2.401914 9 H s
111 -2.198150 6 H s 43 -2.057021 2 C s
45 1.606097 2 C py 121 -1.483275 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377996D-01
MO Center= 3.6D-01, 5.2D-01, -2.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 6.277052 7 H s 45 -3.259435 2 C py
43 -2.901171 2 C s 91 -2.681094 4 H s
44 -2.659469 2 C px 15 -1.929772 1 C px
141 1.902781 9 H s 14 1.892428 1 C s
111 -1.850174 6 H s 131 -1.574935 8 H s
Vector 27 Occ=0.000000D+00 E= 1.381322D-01
MO Center= 2.4D-01, -3.2D-01, 4.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.206530 1 C s 72 -16.088191 3 C s
44 12.546081 2 C px 74 -7.524312 3 C py
15 7.089703 1 C px 43 -5.037488 2 C s
131 -4.387317 8 H s 46 3.152101 2 C pz
111 2.889969 6 H s 16 -2.782009 1 C py
Vector 28 Occ=0.000000D+00 E= 1.425964D-01
MO Center= 3.5D-01, -4.6D-01, -3.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.329482 3 C s 14 -7.136044 1 C s
101 4.341648 5 H s 141 -3.481377 9 H s
131 -2.966302 8 H s 111 -2.864889 6 H s
44 -2.735356 2 C px 17 2.624885 1 C pz
68 -2.145763 3 C s 91 1.950353 4 H s
Vector 29 Occ=0.000000D+00 E= 1.465163D-01
MO Center= 4.1D-01, -1.0D+00, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.621613 1 C s 44 10.433737 2 C px
131 -7.353131 8 H s 74 -6.428247 3 C py
72 -5.703935 3 C s 91 4.735859 4 H s
15 4.601558 1 C px 16 3.437351 1 C py
45 -3.365435 2 C py 43 -2.898217 2 C s
Vector 30 Occ=0.000000D+00 E= 1.596062D-01
MO Center= 5.8D-01, 2.7D-03, 1.4D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.208525 3 C s 45 11.922008 2 C py
14 -11.836903 1 C s 73 -10.779554 3 C px
141 9.203707 9 H s 121 -8.566869 7 H s
131 -6.598424 8 H s 15 -3.733115 1 C px
111 3.070282 6 H s 16 -2.465747 1 C py
Vector 31 Occ=0.000000D+00 E= 1.649966D-01
MO Center= 9.1D-02, 1.1D-01, 3.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 46.555069 3 C s 43 -38.595052 2 C s
44 -13.724979 2 C px 74 12.149704 3 C py
45 11.586364 2 C py 14 -8.792484 1 C s
91 -6.112879 4 H s 111 5.347397 6 H s
17 -4.526638 1 C pz 131 4.528872 8 H s
Vector 32 Occ=0.000000D+00 E= 1.818009D-01
MO Center= -9.2D-01, 2.9D-01, -7.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -4.652029 4 H s 45 4.540529 2 C py
72 4.391396 3 C s 121 -3.958807 7 H s
131 3.923670 8 H s 101 3.719120 5 H s
16 -2.909889 1 C py 74 2.684173 3 C py
100 -2.294299 5 H s 141 -1.885570 9 H s
Vector 33 Occ=0.000000D+00 E= 2.077694D-01
MO Center= -9.5D-02, -2.5D-01, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.366743 1 C s 72 -18.334669 3 C s
44 14.563328 2 C px 15 7.885492 1 C px
74 -6.714531 3 C py 45 -5.909110 2 C py
43 -4.294649 2 C s 68 3.602699 3 C s
73 2.696569 3 C px 110 -2.407978 6 H s
Vector 34 Occ=0.000000D+00 E= 2.102997D-01
MO Center= -1.0D-02, 3.8D-01, -4.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.231043 2 C s 14 -4.525313 1 C s
73 4.489009 3 C px 120 -3.113123 7 H s
141 -3.014728 9 H s 131 2.792778 8 H s
44 -2.755294 2 C px 130 2.735747 8 H s
72 -2.645509 3 C s 39 1.955963 2 C s
Vector 35 Occ=0.000000D+00 E= 2.190787D-01
MO Center= 3.1D-01, -7.3D-02, 1.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 67.493526 2 C s 72 -50.764507 3 C s
14 -27.929925 1 C s 45 -16.962640 2 C py
73 7.429731 3 C px 74 -7.446672 3 C py
15 -7.134766 1 C px 121 6.039328 7 H s
39 -3.946831 2 C s 44 -3.785185 2 C px
Vector 36 Occ=0.000000D+00 E= 2.585207D-01
MO Center= -3.5D-01, 2.7D-01, 4.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.984304 1 C s 44 15.450999 2 C px
72 -10.494238 3 C s 43 -9.573383 2 C s
15 7.250572 1 C px 74 -6.525317 3 C py
121 -6.139758 7 H s 73 -5.437703 3 C px
131 -5.329716 8 H s 141 5.006854 9 H s
Vector 37 Occ=0.000000D+00 E= 2.852160D-01
MO Center= -1.1D+00, 2.7D-01, -2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.788525 1 C s 72 -10.131241 3 C s
10 8.227664 1 C s 73 7.176704 3 C px
45 -6.924482 2 C py 39 -5.901050 2 C s
43 -5.772399 2 C s 110 -5.139278 6 H s
121 5.025247 7 H s 141 -4.764195 9 H s
Vector 38 Occ=0.000000D+00 E= 3.474156D-01
MO Center= 2.9D-01, -1.6D-01, 3.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.353520 1 C s 43 -16.074407 2 C s
44 13.535465 2 C px 73 -12.289476 3 C px
45 10.399461 2 C py 72 9.381904 3 C s
121 -7.635288 7 H s 131 -7.418011 8 H s
141 7.074236 9 H s 74 -6.359966 3 C py
Vector 39 Occ=0.000000D+00 E= 3.676678D-01
MO Center= 3.9D-01, -4.5D-01, -5.1D-04, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.405702 3 C s 68 -9.136586 3 C s
39 7.832879 2 C s 14 -6.991454 1 C s
44 -6.176047 2 C px 43 -5.299528 2 C s
74 4.924001 3 C py 41 -4.243456 2 C py
70 -3.946876 3 C py 45 3.069506 2 C py
Vector 40 Occ=0.000000D+00 E= 4.069940D-01
MO Center= 7.8D-02, 9.1D-02, 1.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.212085 2 C s 72 -7.858040 3 C s
68 -6.009455 3 C s 45 -5.262569 2 C py
14 -4.775833 1 C s 121 2.906546 7 H s
64 2.286986 3 C s 44 -2.088001 2 C px
73 2.078714 3 C px 15 -1.921285 1 C px
Vector 41 Occ=0.000000D+00 E= 4.307329D-01
MO Center= -3.3D-01, 7.1D-02, -1.8D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.513403 2 C s 14 -8.933073 1 C s
39 -5.750099 2 C s 73 -4.046785 3 C px
10 -3.637494 1 C s 141 3.527237 9 H s
35 2.580289 2 C s 130 -2.434862 8 H s
121 -2.378754 7 H s 110 2.215438 6 H s
Vector 42 Occ=0.000000D+00 E= 4.401747D-01
MO Center= -1.5D-02, 1.9D-01, 4.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.713258 3 C s 43 11.434003 2 C s
14 -7.341735 1 C s 10 -5.835311 1 C s
45 -4.472874 2 C py 74 -3.516727 3 C py
100 2.902281 5 H s 121 2.694785 7 H s
120 2.604277 7 H s 39 2.141476 2 C s
Vector 43 Occ=0.000000D+00 E= 4.639384D-01
MO Center= -7.8D-01, 2.8D-01, -9.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.724507 2 C s 72 -9.947662 3 C s
45 -5.495465 2 C py 68 -4.297761 3 C s
44 3.796288 2 C px 74 -3.806963 3 C py
91 3.726068 4 H s 16 3.504954 1 C py
131 -2.851020 8 H s 17 2.753709 1 C pz
Vector 44 Occ=0.000000D+00 E= 4.727333D-01
MO Center= -2.8D-01, 1.8D-01, 3.7D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.388122 2 C s 39 -4.577538 2 C s
16 -2.503544 1 C py 121 -2.061458 7 H s
120 -1.968757 7 H s 45 1.893360 2 C py
73 1.895753 3 C px 101 1.831527 5 H s
141 -1.651900 9 H s 140 -1.597173 9 H s
Vector 45 Occ=0.000000D+00 E= 5.068280D-01
MO Center= 2.4D-01, -3.1D-01, 2.1D-03, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.769509 2 C s 72 -21.802393 3 C s
10 -9.786633 1 C s 45 -6.689157 2 C py
14 -5.574775 1 C s 39 3.381410 2 C s
73 2.935510 3 C px 6 2.905183 1 C s
74 -2.229066 3 C py 121 2.165150 7 H s
Vector 46 Occ=0.000000D+00 E= 5.198434D-01
MO Center= -2.4D-01, -6.5D-02, 1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.755202 1 C s 72 -4.773215 3 C s
39 -4.222092 2 C s 14 3.715413 1 C s
45 -3.333908 2 C py 6 -3.019727 1 C s
110 -2.482030 6 H s 120 2.434464 7 H s
68 2.045746 3 C s 130 -2.014883 8 H s
Vector 47 Occ=0.000000D+00 E= 5.256126D-01
MO Center= 5.5D-01, 1.8D-01, -3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.665572 2 C s 68 2.272863 3 C s
14 -2.094683 1 C s 10 -2.077544 1 C s
72 -1.961506 3 C s 120 -1.624052 7 H s
100 1.561420 5 H s 13 1.344401 1 C pz
45 1.168168 2 C py 64 -1.105744 3 C s
Vector 48 Occ=0.000000D+00 E= 5.390232D-01
MO Center= 4.2D-01, -6.2D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.541601 3 C s 68 -11.047131 3 C s
39 7.941364 2 C s 43 -7.547030 2 C s
10 -5.780460 1 C s 64 3.731063 3 C s
44 -3.289034 2 C px 14 -3.142596 1 C s
35 -2.859008 2 C s 121 2.507497 7 H s
Vector 49 Occ=0.000000D+00 E= 5.500512D-01
MO Center= -2.9D-01, 1.8D-01, 1.3D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.399033 1 C s 43 9.307607 2 C s
72 -7.393656 3 C s 68 -5.064090 3 C s
140 3.121573 9 H s 6 -3.069314 1 C s
110 -2.449126 6 H s 74 -2.301755 3 C py
14 -2.239737 1 C s 39 -2.245718 2 C s
Vector 50 Occ=0.000000D+00 E= 5.601325D-01
MO Center= 1.4D-01, 4.6D-01, 3.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.179049 2 C s 14 -7.993192 1 C s
39 -7.059005 2 C s 10 -3.805227 1 C s
44 -3.478324 2 C px 72 -2.793472 3 C s
120 2.705271 7 H s 15 -2.406482 1 C px
73 2.184878 3 C px 110 2.186410 6 H s
Vector 51 Occ=0.000000D+00 E= 5.664435D-01
MO Center= -2.8D-01, 1.5D-01, -4.3D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.665376 1 C s 68 6.792863 3 C s
72 -6.083658 3 C s 44 5.673734 2 C px
100 -2.963562 5 H s 101 2.825162 5 H s
15 2.385077 1 C px 74 -2.178482 3 C py
121 -2.143889 7 H s 12 2.024635 1 C py
Vector 52 Occ=0.000000D+00 E= 5.798445D-01
MO Center= -7.9D-01, -4.4D-01, -3.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.278333 2 C s 72 -11.415110 3 C s
10 -8.070467 1 C s 68 4.075076 3 C s
90 4.059981 4 H s 14 -3.954651 1 C s
45 -3.590245 2 C py 39 -3.195114 2 C s
91 -2.552677 4 H s 131 2.561972 8 H s
Vector 53 Occ=0.000000D+00 E= 5.989290D-01
MO Center= -1.5D-01, 8.2D-02, 3.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.476318 2 C s 39 -10.676532 2 C s
72 -10.100223 3 C s 14 -6.218142 1 C s
10 5.477184 1 C s 44 -3.425897 2 C px
68 3.107065 3 C s 15 -3.088467 1 C px
45 -3.054186 2 C py 11 2.757031 1 C px
Vector 54 Occ=0.000000D+00 E= 6.027583D-01
MO Center= 1.8D-01, 7.5D-02, -3.4D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.562603 2 C s 39 -10.433923 2 C s
72 -10.234021 3 C s 10 6.564662 1 C s
45 -4.173601 2 C py 14 -3.732330 1 C s
44 -3.269641 2 C px 15 -2.798186 1 C px
35 2.566172 2 C s 11 2.491413 1 C px
Vector 55 Occ=0.000000D+00 E= 6.447146D-01
MO Center= 3.8D-01, -9.2D-02, 3.9D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.186258 1 C s 39 -4.300498 2 C s
43 3.827141 2 C s 72 -3.501076 3 C s
110 -2.452818 6 H s 13 1.801573 1 C pz
6 -1.753334 1 C s 14 1.708811 1 C s
35 1.345502 2 C s 40 1.266717 2 C px
Vector 56 Occ=0.000000D+00 E= 6.762918D-01
MO Center= 3.6D-01, -2.6D-02, -3.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.671377 1 C s 43 -6.584628 2 C s
39 4.584674 2 C s 10 -4.323082 1 C s
44 2.454577 2 C px 72 2.404169 3 C s
73 -1.478992 3 C px 45 1.399339 2 C py
6 1.373899 1 C s 15 1.286180 1 C px
Vector 57 Occ=0.000000D+00 E= 6.882611D-01
MO Center= 9.1D-01, -2.7D-01, 7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.833418 1 C s 43 -11.950643 2 C s
44 10.225670 2 C px 73 -9.413561 3 C px
45 8.233363 2 C py 72 7.328086 3 C s
120 -6.251054 7 H s 130 -5.929172 8 H s
121 -5.715216 7 H s 10 5.465075 1 C s
Vector 58 Occ=0.000000D+00 E= 7.026182D-01
MO Center= -8.3D-01, 1.8D-01, -5.4D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.218009 1 C s 43 -12.314534 2 C s
10 -8.379052 1 C s 44 6.396893 2 C px
15 4.847470 1 C px 39 4.742656 2 C s
72 -4.428684 3 C s 40 -3.965634 2 C px
11 -3.734393 1 C px 110 -2.893007 6 H s
Vector 59 Occ=0.000000D+00 E= 7.228455D-01
MO Center= 7.4D-01, -1.9D-01, 5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.712807 3 C s 43 -20.277483 2 C s
68 -15.422713 3 C s 39 15.039816 2 C s
41 -6.542562 2 C py 74 6.374214 3 C py
45 6.314360 2 C py 70 -6.337288 3 C py
44 -5.820924 2 C px 40 5.086265 2 C px
Vector 60 Occ=0.000000D+00 E= 7.820163D-01
MO Center= 1.8D-01, -1.4D-01, -5.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.154837 2 C s 69 3.394931 3 C px
40 -3.303792 2 C px 41 -2.805916 2 C py
73 -2.713563 3 C px 68 -2.480828 3 C s
45 2.265353 2 C py 121 -2.238864 7 H s
44 2.197990 2 C px 141 2.203717 9 H s
Vector 61 Occ=0.000000D+00 E= 8.049076D-01
MO Center= -3.3D-01, 4.4D-01, -2.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.393079 1 C s 43 -4.212418 2 C s
68 3.519730 3 C s 41 3.479664 2 C py
72 -2.793738 3 C s 10 -2.715011 1 C s
45 -2.200497 2 C py 12 -1.946158 1 C py
119 -1.750711 7 H s 44 1.614211 2 C px
Vector 62 Occ=0.000000D+00 E= 8.727125D-01
MO Center= -9.2D-01, 1.5D-01, -8.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.986473 2 C px 69 -1.990365 3 C px
14 1.424447 1 C s 41 1.376474 2 C py
72 -1.252375 3 C s 39 1.183428 2 C s
70 -1.082873 3 C py 120 -0.912478 7 H s
129 -0.877965 8 H s 119 -0.842720 7 H s
Vector 63 Occ=0.000000D+00 E= 9.175459D-01
MO Center= 1.1D+00, -1.0D+00, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.512915 1 C s 69 3.460279 3 C px
39 2.452384 2 C s 43 -2.446765 2 C s
40 -2.415556 2 C px 44 2.237033 2 C px
70 1.994147 3 C py 139 -1.636979 9 H s
41 -1.481216 2 C py 73 -1.473849 3 C px
Vector 64 Occ=0.000000D+00 E= 9.409731D-01
MO Center= 1.1D-01, -3.2D-02, 6.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.718839 2 C s 10 8.481675 1 C s
72 4.963204 3 C s 40 4.895823 2 C px
11 3.106406 1 C px 14 -2.818028 1 C s
41 2.595999 2 C py 69 -2.500673 3 C px
45 2.399494 2 C py 120 -1.915039 7 H s
Vector 65 Occ=0.000000D+00 E= 9.508587D-01
MO Center= -1.1D-01, 3.1D-02, 1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.851484 1 C s 68 -2.728391 3 C s
14 -2.642493 1 C s 40 2.545847 2 C px
72 1.744625 3 C s 43 1.719552 2 C s
39 -1.636779 2 C s 11 1.366537 1 C px
41 -1.303467 2 C py 42 1.302569 2 C pz
Vector 66 Occ=0.000000D+00 E= 9.795764D-01
MO Center= 4.6D-02, 4.5D-01, -1.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.248258 1 C s 43 -1.806786 2 C s
40 -1.443076 2 C px 99 1.312518 5 H s
28 1.250734 1 C dyz 10 1.163976 1 C s
6 -1.146024 1 C s 44 1.132820 2 C px
68 1.089993 3 C s 27 -1.081080 1 C dyy
Vector 67 Occ=0.000000D+00 E= 1.012990D+00
MO Center= 8.1D-01, -7.3D-01, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -3.161558 2 C s 10 3.054048 1 C s
72 1.598493 3 C s 71 -1.505681 3 C pz
41 1.259453 2 C py 137 1.233891 8 H pz
42 1.218039 2 C pz 40 1.178022 2 C px
14 -1.130447 1 C s 11 0.891245 1 C px
Vector 68 Occ=0.000000D+00 E= 1.043574D+00
MO Center= -8.4D-02, 3.1D-02, -6.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.953418 2 C s 43 -4.660815 2 C s
72 4.622294 3 C s 41 -4.172304 2 C py
68 -3.057359 3 C s 35 -2.429466 2 C s
45 1.752895 2 C py 10 -1.700356 1 C s
12 1.690258 1 C py 58 -1.545083 2 C dzz
Vector 69 Occ=0.000000D+00 E= 1.092695D+00
MO Center= -6.8D-01, 7.4D-02, -1.6D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.247916 2 C s 72 -5.566194 3 C s
14 -5.398735 1 C s 68 -4.853467 3 C s
45 -3.123782 2 C py 12 -2.347047 1 C py
35 1.884274 2 C s 16 1.773426 1 C py
89 -1.683717 4 H s 10 -1.656781 1 C s
Vector 70 Occ=0.000000D+00 E= 1.107858D+00
MO Center= -1.3D-01, -6.5D-02, -7.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.777178 2 C s 10 4.610020 1 C s
35 2.173315 2 C s 13 -1.780950 1 C pz
68 -1.710548 3 C s 43 1.661896 2 C s
40 1.575662 2 C px 41 1.456866 2 C py
6 -1.410184 1 C s 58 1.409639 2 C dzz
Vector 71 Occ=0.000000D+00 E= 1.142375D+00
MO Center= -6.2D-02, -1.9D-01, -1.1D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.230843 1 C s 70 2.696822 3 C py
41 2.507374 2 C py 40 -2.417091 2 C px
13 2.215590 1 C pz 10 -2.110293 1 C s
68 1.931920 3 C s 45 -1.908801 2 C py
72 -1.895733 3 C s 64 1.542357 3 C s
Vector 72 Occ=0.000000D+00 E= 1.160379D+00
MO Center= -5.6D-01, 1.6D-01, -8.5D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.765939 2 C s 14 5.477861 1 C s
12 -2.981736 1 C py 41 2.659474 2 C py
72 2.639386 3 C s 13 -2.586524 1 C pz
44 2.421328 2 C px 68 2.007239 3 C s
89 -1.907284 4 H s 70 1.764917 3 C py
Vector 73 Occ=0.000000D+00 E= 1.191371D+00
MO Center= -5.2D-01, 5.4D-02, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.414133 1 C s 43 -5.209940 2 C s
72 4.838449 3 C s 11 3.443303 1 C px
39 -2.501305 2 C s 40 2.283157 2 C px
12 -2.000086 1 C py 6 -1.864747 1 C s
27 -1.820473 1 C dyy 14 1.810384 1 C s
Vector 74 Occ=0.000000D+00 E= 1.196961D+00
MO Center= -6.2D-01, 2.6D-01, -8.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.991000 3 C s 64 -4.240124 3 C s
82 -2.972256 3 C dxx 39 -2.926541 2 C s
35 2.651437 2 C s 85 -2.634052 3 C dyy
11 -2.620872 1 C px 87 -2.248214 3 C dzz
56 2.124436 2 C dyy 72 -1.639352 3 C s
Vector 75 Occ=0.000000D+00 E= 1.219502D+00
MO Center= 9.6D-03, 6.6D-02, 6.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.826932 3 C s 43 -3.539717 2 C s
10 -3.283382 1 C s 69 -2.231222 3 C px
26 -1.854692 1 C dxz 72 1.820998 3 C s
6 1.668495 1 C s 41 1.586279 2 C py
110 1.508357 6 H s 140 1.412481 9 H s
Vector 76 Occ=0.000000D+00 E= 1.281172D+00
MO Center= 5.5D-01, 1.7D-02, 5.0D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.675231 3 C s 64 -1.705763 3 C s
83 -1.694976 3 C dxy 130 -1.632809 8 H s
85 -1.576987 3 C dyy 72 -1.516859 3 C s
53 -1.378748 2 C dxx 129 1.309433 8 H s
82 -1.288585 3 C dxx 74 -1.249824 3 C py
Vector 77 Occ=0.000000D+00 E= 1.307118D+00
MO Center= -2.5D-01, 4.1D-02, 1.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.340682 3 C s 10 -10.523415 1 C s
72 -9.505709 3 C s 43 7.086686 2 C s
40 -6.208501 2 C px 39 -4.535784 2 C s
70 4.386308 3 C py 41 3.704267 2 C py
11 -3.385195 1 C px 29 2.774161 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.315712D+00
MO Center= -3.1D-01, 4.8D-01, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.164740 1 C s 40 5.030654 2 C px
68 -2.812293 3 C s 72 2.276829 3 C s
39 -1.939905 2 C s 43 -1.567752 2 C s
70 -1.450192 3 C py 41 -1.440640 2 C py
14 -1.423073 1 C s 27 -1.315614 1 C dyy
Vector 79 Occ=0.000000D+00 E= 1.375838D+00
MO Center= -3.1D-01, 2.2D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.323959 2 C s 43 -7.283352 2 C s
72 5.405379 3 C s 41 -2.311542 2 C py
10 -2.239424 1 C s 69 1.872775 3 C px
45 1.792925 2 C py 100 1.712921 5 H s
57 1.613286 2 C dyz 54 -1.550463 2 C dxy
Vector 80 Occ=0.000000D+00 E= 1.388530D+00
MO Center= -1.7D-01, 2.1D-01, -3.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.784806 2 C s 43 -13.054114 2 C s
72 9.565787 3 C s 68 -8.911402 3 C s
41 -3.653819 2 C py 35 -3.554307 2 C s
58 -3.093910 2 C dzz 56 -2.820453 2 C dyy
24 -2.795471 1 C dxx 6 -2.559578 1 C s
Vector 81 Occ=0.000000D+00 E= 1.406733D+00
MO Center= -5.1D-01, 1.6D-01, 6.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.618780 3 C s 43 -5.280000 2 C s
68 -3.044317 3 C s 45 2.396721 2 C py
70 -2.164019 3 C py 83 1.995135 3 C dxy
13 -1.982484 1 C pz 89 -1.929824 4 H s
74 1.778433 3 C py 40 1.721871 2 C px
Vector 82 Occ=0.000000D+00 E= 1.416744D+00
MO Center= 1.9D-01, 1.3D-01, 2.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.022837 2 C s 10 3.987478 1 C s
39 -3.926411 2 C s 72 -3.872774 3 C s
68 -3.003697 3 C s 27 -1.980010 1 C dyy
129 -1.842166 8 H s 140 1.840583 9 H s
13 1.718746 1 C pz 110 -1.679446 6 H s
Vector 83 Occ=0.000000D+00 E= 1.444814D+00
MO Center= -6.4D-01, 1.1D-01, -3.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.194593 1 C dyz 10 3.813486 1 C s
39 -3.574442 2 C s 99 3.478883 5 H s
72 -3.156711 3 C s 43 2.776566 2 C s
89 -2.701412 4 H s 12 -2.516033 1 C py
57 -2.156887 2 C dyz 68 2.100147 3 C s
Vector 84 Occ=0.000000D+00 E= 1.447034D+00
MO Center= -3.4D-02, -3.0D-02, -3.0D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.538492 1 C s 39 -6.963487 2 C s
68 4.698805 3 C s 72 -4.299692 3 C s
29 -4.168389 1 C dzz 43 3.811614 2 C s
6 -3.645307 1 C s 44 3.544083 2 C px
41 3.168497 2 C py 109 3.171918 6 H s
Vector 85 Occ=0.000000D+00 E= 1.480824D+00
MO Center= 4.0D-01, -3.0D-01, 1.1D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.671999 3 C s 10 9.178734 1 C s
39 -7.228519 2 C s 72 -6.637769 3 C s
85 -4.749716 3 C dyy 64 -4.279618 3 C s
35 3.761617 2 C s 6 -3.472738 1 C s
82 -3.060541 3 C dxx 87 -2.917462 3 C dzz
Vector 86 Occ=0.000000D+00 E= 1.508460D+00
MO Center= 6.0D-01, -1.1D+00, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.123050 1 C s 68 7.806461 3 C s
44 5.942239 2 C px 43 -5.325239 2 C s
39 -4.186348 2 C s 130 -3.980834 8 H s
73 -3.012408 3 C px 129 -2.927841 8 H s
121 -2.792901 7 H s 45 2.654173 2 C py
Vector 87 Occ=0.000000D+00 E= 1.519147D+00
MO Center= 6.6D-02, 3.1D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.348305 2 C s 14 4.076013 1 C s
26 -3.605064 1 C dxz 43 -3.484159 2 C s
109 -3.039182 6 H s 44 2.858974 2 C px
120 -2.533822 7 H s 73 -2.336579 3 C px
55 -1.956315 2 C dxz 45 1.876577 2 C py
Vector 88 Occ=0.000000D+00 E= 1.539066D+00
MO Center= 9.8D-04, 2.9D-01, -1.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.896252 2 C s 14 -10.395461 1 C s
39 -9.280788 2 C s 72 -5.917791 3 C s
10 -5.468274 1 C s 44 -4.513805 2 C px
45 -4.148969 2 C py 73 3.969684 3 C px
68 3.849179 3 C s 120 3.258104 7 H s
Vector 89 Occ=0.000000D+00 E= 1.546203D+00
MO Center= -3.3D-01, -2.5D-01, 1.2D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.237926 1 C s 14 5.025755 1 C s
39 -3.173219 2 C s 90 -2.571727 4 H s
83 -2.515191 3 C dxy 129 2.284567 8 H s
110 -2.225905 6 H s 70 2.025515 3 C py
139 -1.972006 9 H s 11 -1.911308 1 C px
Vector 90 Occ=0.000000D+00 E= 1.589808D+00
MO Center= -6.1D-01, 1.2D-01, -4.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.617544 1 C s 6 6.221649 1 C s
10 -5.328065 1 C s 27 4.221023 1 C dyy
99 -3.787841 5 H s 29 3.594158 1 C dzz
72 -3.590653 3 C s 39 3.288627 2 C s
11 -2.574641 1 C px 24 2.577176 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.698602D+00
MO Center= -3.3D-01, 4.3D-01, 1.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.202490 1 C s 54 5.044128 2 C dxy
10 -4.427689 1 C s 25 3.993697 1 C dxy
6 3.820899 1 C s 89 -3.302723 4 H s
27 3.178770 1 C dyy 68 2.813280 3 C s
56 -2.728609 2 C dyy 43 -2.675208 2 C s
Vector 92 Occ=0.000000D+00 E= 1.864837D+00
MO Center= 1.7D-01, -3.2D-02, 4.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -8.005268 7 H s 56 7.315650 2 C dyy
82 -6.756256 3 C dxx 139 6.542657 9 H s
54 5.765443 2 C dxy 10 5.713787 1 C s
35 4.177064 2 C s 39 -3.188158 2 C s
64 -3.059975 3 C s 72 2.796784 3 C s
Vector 93 Occ=0.000000D+00 E= 1.982283D+00
MO Center= 4.6D-01, -2.9D-02, 5.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.613023 2 C dxx 129 6.435633 8 H s
64 -6.399551 3 C s 85 -5.956739 3 C dyy
43 5.903114 2 C s 6 -5.719473 1 C s
14 -5.582332 1 C s 10 5.395455 1 C s
82 -5.180570 3 C dxx 35 4.637264 2 C s
Vector 94 Occ=0.000000D+00 E= 2.614169D+00
MO Center= -9.1D-01, 5.1D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.500285 2 C s 72 -4.387493 3 C s
99 -3.318191 5 H s 109 1.586846 6 H s
14 -1.506140 1 C s 39 -1.475727 2 C s
45 -1.419127 2 C py 13 -1.355069 1 C pz
119 1.199093 7 H s 12 1.182833 1 C py
Vector 95 Occ=0.000000D+00 E= 2.659404D+00
MO Center= -1.0D+00, -1.1D-01, -1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.368188 2 C s 89 3.308064 4 H s
68 -3.247280 3 C s 10 -2.665958 1 C s
139 -2.290233 9 H s 109 -2.225555 6 H s
82 2.152107 3 C dxx 43 -2.106479 2 C s
35 -1.978386 2 C s 56 -1.974748 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.749575D+00
MO Center= 5.5D-01, -2.2D-01, 8.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.359304 7 H s 129 -3.859694 8 H s
39 2.491681 2 C s 35 -2.226943 2 C s
10 -2.184760 1 C s 56 -2.056875 2 C dyy
64 1.964415 3 C s 41 -1.440511 2 C py
82 1.361876 3 C dxx 70 -1.331284 3 C py
Vector 97 Occ=0.000000D+00 E= 2.766032D+00
MO Center= 3.8D-01, 3.1D-02, -4.1D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.461258 5 H s 43 -1.237679 2 C s
38 1.129552 2 C pz 72 1.015019 3 C s
67 0.975863 3 C pz 68 0.912645 3 C s
34 -0.903754 2 C pz 26 -0.845069 1 C dxz
14 0.829453 1 C s 63 -0.797401 3 C pz
Vector 98 Occ=0.000000D+00 E= 2.817671D+00
MO Center= 8.3D-01, -1.6D-01, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.794089 3 C s 139 4.095596 9 H s
43 -3.500792 2 C s 45 2.569405 2 C py
68 -2.555407 3 C s 14 -2.335315 1 C s
119 2.336926 7 H s 39 2.221618 2 C s
129 2.155531 8 H s 41 -2.068317 2 C py
Vector 99 Occ=0.000000D+00 E= 2.893112D+00
MO Center= 6.6D-01, -3.3D-01, 6.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.294167 3 C s 38 1.241441 2 C pz
43 -1.240526 2 C s 67 -1.244730 3 C pz
89 1.121255 4 H s 63 0.868068 3 C pz
139 0.862376 9 H s 34 -0.837501 2 C pz
12 0.662308 1 C py 129 0.659185 8 H s
Vector 100 Occ=0.000000D+00 E= 2.961508D+00
MO Center= 4.0D-01, -1.5D-01, 8.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.869463 2 C s 139 -3.291133 9 H s
69 2.992973 3 C px 119 2.751057 7 H s
6 2.733916 1 C s 89 -2.605111 4 H s
41 -2.444602 2 C py 35 -2.385774 2 C s
68 -2.280392 3 C s 109 -2.259924 6 H s
Vector 101 Occ=0.000000D+00 E= 3.019398D+00
MO Center= -5.7D-01, 7.4D-02, -5.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.416771 1 C s 43 -4.276241 2 C s
129 4.108978 8 H s 99 4.053777 5 H s
109 3.846260 6 H s 6 -3.760239 1 C s
64 -3.749702 3 C s 89 3.180957 4 H s
82 -2.671657 3 C dxx 85 -2.528731 3 C dyy
Vector 102 Occ=0.000000D+00 E= 3.106355D+00
MO Center= -6.0D-02, 3.7D-02, -7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.781985 4 H s 12 1.466184 1 C py
99 -1.303081 5 H s 54 1.042497 2 C dxy
119 -0.998212 7 H s 139 0.986596 9 H s
10 0.973984 1 C s 35 0.943613 2 C s
51 0.872842 2 C dyz 64 -0.839572 3 C s
Vector 103 Occ=0.000000D+00 E= 3.155908D+00
MO Center= 1.7D-01, -1.0D-01, 5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.144123 1 C s 119 -2.039531 7 H s
40 1.916816 2 C px 53 1.815650 2 C dxx
35 1.681765 2 C s 70 -1.552752 3 C py
85 -1.528498 3 C dyy 72 1.203225 3 C s
109 -1.207285 6 H s 36 1.116273 2 C px
Vector 104 Occ=0.000000D+00 E= 3.159141D+00
MO Center= -2.0D-01, -4.8D-02, 1.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.849481 2 C s 109 1.583388 6 H s
72 -1.512813 3 C s 39 -1.432229 2 C s
10 1.280010 1 C s 89 -1.240927 4 H s
13 -1.227206 1 C pz 82 1.099144 3 C dxx
99 -1.031335 5 H s 40 0.970325 2 C px
Vector 105 Occ=0.000000D+00 E= 3.171365D+00
MO Center= 4.3D-01, -3.6D-01, 7.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.039015 6 H s 43 -1.482477 2 C s
72 1.205429 3 C s 13 -1.175771 1 C pz
26 1.164463 1 C dxz 10 -1.127543 1 C s
80 0.970512 3 C dyz 68 0.932005 3 C s
64 -0.909738 3 C s 139 0.903086 9 H s
Vector 106 Occ=0.000000D+00 E= 3.196934D+00
MO Center= 1.4D-01, 2.9D-02, 3.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.876301 1 C s 68 2.552234 3 C s
119 -2.388898 7 H s 40 2.053742 2 C px
64 -1.890566 3 C s 69 -1.624772 3 C px
99 -1.591508 5 H s 41 1.481448 2 C py
139 1.415885 9 H s 85 -1.215353 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.229168D+00
MO Center= -4.8D-01, 4.3D-02, -9.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.468819 3 C s 89 1.801550 4 H s
43 -1.542664 2 C s 25 -1.445555 1 C dxy
14 1.374275 1 C s 41 1.297095 2 C py
28 -1.111677 1 C dyz 39 -1.089826 2 C s
69 -0.999378 3 C px 83 -0.988289 3 C dxy
Vector 108 Occ=0.000000D+00 E= 3.273588D+00
MO Center= 3.2D-02, 7.1D-03, 4.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.174870 3 C s 40 1.730240 2 C px
69 -1.498527 3 C px 10 1.488833 1 C s
83 -1.346554 3 C dxy 41 1.305778 2 C py
119 -1.288184 7 H s 43 -1.146886 2 C s
26 -0.933300 1 C dxz 85 -0.932890 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.384038D+00
MO Center= 4.4D-01, 2.4D-01, 3.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.800574 1 C s 40 3.121028 2 C px
39 -3.040776 2 C s 85 -1.920422 3 C dyy
72 1.857471 3 C s 129 1.699689 8 H s
120 -1.669184 7 H s 35 1.593307 2 C s
45 1.598736 2 C py 53 1.598193 2 C dxx
Vector 110 Occ=0.000000D+00 E= 3.403796D+00
MO Center= -9.1D-02, -1.2D-01, -7.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.179711 1 C s 72 4.648489 3 C s
40 3.616894 2 C px 43 -3.525369 2 C s
68 -2.871209 3 C s 11 2.488104 1 C px
6 -1.672940 1 C s 27 -1.603422 1 C dyy
70 -1.531166 3 C py 45 1.451781 2 C py
Vector 111 Occ=0.000000D+00 E= 3.432487D+00
MO Center= -7.1D-04, 9.5D-02, 3.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.975716 3 C s 72 -3.370520 3 C s
10 -2.361083 1 C s 44 2.080687 2 C px
43 1.972531 2 C s 41 1.908998 2 C py
99 -1.897954 5 H s 6 1.593135 1 C s
11 -1.571871 1 C px 29 1.538602 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.482729D+00
MO Center= 5.6D-04, -1.8D-01, -6.1D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.969565 9 H s 64 -1.985531 3 C s
65 -1.779262 3 C px 145 -1.638314 9 H px
82 -1.615406 3 C dxx 25 1.489833 1 C dxy
39 1.105458 2 C s 85 -1.106770 3 C dyy
129 1.106834 8 H s 41 -1.019218 2 C py
Vector 113 Occ=0.000000D+00 E= 3.520194D+00
MO Center= -2.7D-01, 1.5D-01, -4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.053448 1 C pz 89 2.020835 4 H s
99 2.011763 5 H s 43 1.864760 2 C s
129 -1.821431 8 H s 72 -1.676798 3 C s
27 -1.558177 1 C dyy 9 1.518433 1 C pz
55 1.470633 2 C dxz 64 1.438363 3 C s
Vector 114 Occ=0.000000D+00 E= 3.561264D+00
MO Center= -4.1D-01, 1.0D-01, -8.9D-03, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.544372 4 H s 68 -2.138859 3 C s
39 1.743580 2 C s 8 1.682932 1 C py
129 -1.662562 8 H s 64 1.628033 3 C s
26 -1.542200 1 C dxz 12 1.512467 1 C py
9 1.485902 1 C pz 109 -1.227377 6 H s
Vector 115 Occ=0.000000D+00 E= 3.599573D+00
MO Center= -1.9D-01, 2.0D-02, 1.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.013364 6 H s 43 -2.648393 2 C s
39 2.562096 2 C s 9 -2.364179 1 C pz
66 -1.750253 3 C py 129 -1.750115 8 H s
13 -1.687862 1 C pz 99 -1.678250 5 H s
119 -1.552390 7 H s 72 1.368876 3 C s
Vector 116 Occ=0.000000D+00 E= 3.618586D+00
MO Center= -5.3D-01, 2.7D-01, -6.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.011776 5 H s 39 2.435288 2 C s
8 -2.396902 1 C py 28 2.292832 1 C dyz
12 -2.132110 1 C py 89 -2.118731 4 H s
14 1.957386 1 C s 53 1.705036 2 C dxx
11 -1.455363 1 C px 119 -1.460808 7 H s
Vector 117 Occ=0.000000D+00 E= 3.663895D+00
MO Center= -1.1D-01, -5.9D-04, -1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.723993 8 H s 64 4.592807 3 C s
85 3.832851 3 C dyy 43 3.718613 2 C s
39 -3.543769 2 C s 53 -3.359191 2 C dxx
139 -3.217740 9 H s 82 3.035348 3 C dxx
14 -2.852598 1 C s 119 2.752135 7 H s
Vector 118 Occ=0.000000D+00 E= 3.677904D+00
MO Center= 4.6D-01, -1.1D-01, 6.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.727883 2 C s 89 1.648907 4 H s
64 -1.356884 3 C s 43 -1.331192 2 C s
139 1.184860 9 H s 72 1.112206 3 C s
82 -1.089190 3 C dxx 86 1.066925 3 C dyz
54 -1.036291 2 C dxy 51 -1.000600 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.744904D+00
MO Center= -3.0D-01, 1.8D-01, -1.0D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.397056 2 C dxy 119 -2.710534 7 H s
37 2.111032 2 C py 25 1.977913 1 C dxy
83 -1.697285 3 C dxy 12 1.381429 1 C py
72 -1.382834 3 C s 66 1.167705 3 C py
126 1.010517 7 H py 73 0.976418 3 C px
Vector 120 Occ=0.000000D+00 E= 3.780007D+00
MO Center= 7.2D-02, -6.3D-02, 1.0D-04, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.998335 1 C s 68 2.888857 3 C s
54 2.846220 2 C dxy 83 -2.802950 3 C dxy
41 2.587445 2 C py 44 2.479626 2 C px
139 2.407428 9 H s 70 2.052799 3 C py
39 -1.914385 2 C s 129 1.888135 8 H s
Vector 121 Occ=0.000000D+00 E= 3.815992D+00
MO Center= -5.8D-01, 1.5D-01, -5.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.534441 7 H s 56 -3.156376 2 C dyy
43 -2.713463 2 C s 129 1.887229 8 H s
35 -1.873910 2 C s 39 1.800207 2 C s
54 -1.760331 2 C dxy 14 1.730197 1 C s
72 1.716127 3 C s 6 -1.553511 1 C s
Vector 122 Occ=0.000000D+00 E= 3.832985D+00
MO Center= -1.4D-01, -1.2D-01, -5.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.910655 9 H s 82 -3.444675 3 C dxx
119 -2.803249 7 H s 54 2.209770 2 C dxy
56 2.210424 2 C dyy 65 -2.063627 3 C px
64 -1.442238 3 C s 145 -1.400613 9 H px
37 1.023173 2 C py 85 0.954199 3 C dyy
Vector 123 Occ=0.000000D+00 E= 3.936946D+00
MO Center= 9.8D-01, -2.9D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.130875 2 C s 72 -0.922104 3 C s
124 -0.667155 7 H pz 134 -0.664164 8 H pz
14 -0.655678 1 C s 144 -0.645737 9 H pz
55 -0.585274 2 C dxz 137 0.570083 8 H pz
127 0.556393 7 H pz 86 0.524114 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.961229D+00
MO Center= -2.2D-01, 1.2D-01, 7.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.661811 3 C s 72 1.118340 3 C s
10 -1.057269 1 C s 56 0.941875 2 C dyy
39 -0.914083 2 C s 6 0.899528 1 C s
26 -0.812799 1 C dxz 14 -0.745796 1 C s
29 0.694135 1 C dzz 65 0.676864 3 C px
Vector 125 Occ=0.000000D+00 E= 3.972303D+00
MO Center= -7.6D-02, -4.1D-01, 9.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.962140 2 C s 14 -1.341564 1 C s
10 -0.695759 1 C s 53 -0.667131 2 C dxx
72 -0.638816 3 C s 143 -0.609984 9 H py
129 -0.577980 8 H s 83 0.569203 3 C dxy
92 -0.512183 4 H px 90 0.503242 4 H s
Vector 126 Occ=0.000000D+00 E= 3.997842D+00
MO Center= 1.1D+00, -5.8D-01, 1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.984663 3 C dxz 78 -0.870449 3 C dxz
144 0.837642 9 H pz 147 -0.741958 9 H pz
68 -0.634257 3 C s 14 -0.559785 1 C s
57 -0.479349 2 C dyz 86 0.481546 3 C dyz
119 0.460129 7 H s 134 -0.453544 8 H pz
Vector 127 Occ=0.000000D+00 E= 4.006997D+00
MO Center= 3.9D-01, 1.2D-02, -8.7D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.364821 3 C s 43 -1.032803 2 C s
124 0.797485 7 H pz 127 -0.674583 7 H pz
134 -0.667795 8 H pz 45 0.659043 2 C py
137 0.554405 8 H pz 51 -0.542984 2 C dyz
57 0.503471 2 C dyz 80 -0.445879 3 C dyz
Vector 128 Occ=0.000000D+00 E= 4.043664D+00
MO Center= -5.6D-01, 4.4D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.657917 3 C s 43 -3.432429 2 C s
45 2.195209 2 C py 40 1.700569 2 C px
39 1.634474 2 C s 54 -1.404289 2 C dxy
10 1.254973 1 C s 73 -1.255463 3 C px
6 -1.190531 1 C s 14 -1.113428 1 C s
Vector 129 Occ=0.000000D+00 E= 4.047575D+00
MO Center= -5.8D-01, 1.6D-01, -1.3D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.620814 1 C s 39 -2.471609 2 C s
54 -1.703684 2 C dxy 43 -1.550828 2 C s
68 1.551872 3 C s 119 1.479123 7 H s
139 -1.466645 9 H s 129 -1.320286 8 H s
82 1.294425 3 C dxx 36 -1.201509 2 C px
Vector 130 Occ=0.000000D+00 E= 4.116289D+00
MO Center= -1.3D+00, 4.5D-01, -5.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.199262 1 C s 13 -1.000587 1 C pz
43 -1.005573 2 C s 119 0.798818 7 H s
56 -0.703635 2 C dyy 64 0.689658 3 C s
104 -0.645376 5 H pz 82 0.624351 3 C dxx
103 -0.594381 5 H py 107 0.586485 5 H pz
Vector 131 Occ=0.000000D+00 E= 4.133224D+00
MO Center= -1.0D+00, 5.1D-02, 1.5D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.358019 2 C s 43 -1.009256 2 C s
12 -0.965170 1 C py 64 0.912863 3 C s
72 0.900933 3 C s 68 -0.827971 3 C s
116 0.819694 6 H py 113 -0.813327 6 H py
10 -0.801901 1 C s 35 -0.789445 2 C s
Vector 132 Occ=0.000000D+00 E= 4.156880D+00
MO Center= 2.3D-01, -4.4D-02, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.596632 2 C s 119 2.880963 7 H s
10 -2.694932 1 C s 56 -2.691871 2 C dyy
35 -1.920033 2 C s 54 -1.793377 2 C dxy
14 1.762004 1 C s 43 -1.708953 2 C s
40 -1.684951 2 C px 82 1.548373 3 C dxx
Vector 133 Occ=0.000000D+00 E= 4.188674D+00
MO Center= -6.0D-01, 1.1D-01, -6.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.006384 3 C s 10 -2.613549 1 C s
72 -1.557934 3 C s 40 -1.498445 2 C px
11 -1.407082 1 C px 70 1.280180 3 C py
39 -1.258624 2 C s 41 1.139650 2 C py
43 0.955837 2 C s 7 0.806176 1 C px
Vector 134 Occ=0.000000D+00 E= 4.240510D+00
MO Center= 2.2D-01, 3.5D-01, 1.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.578380 3 C s 39 -4.820969 2 C s
41 2.472027 2 C py 72 -2.438379 3 C s
53 2.221768 2 C dxx 64 -2.172662 3 C s
43 2.136503 2 C s 85 -2.072139 3 C dyy
35 1.897219 2 C s 70 1.821237 3 C py
Vector 135 Occ=0.000000D+00 E= 4.437001D+00
MO Center= 1.9D-02, 2.6D-02, 1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.281266 2 C s 14 2.770392 1 C s
139 2.756824 9 H s 68 -2.368268 3 C s
43 -2.279112 2 C s 82 -2.073273 3 C dxx
119 -2.042746 7 H s 129 1.745322 8 H s
54 1.377177 2 C dxy 145 -1.242523 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641725D+00
MO Center= 7.2D-01, -3.5D-01, 9.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.261440 1 C s 43 -3.810510 2 C s
129 -2.401008 8 H s 68 2.088592 3 C s
53 -1.956164 2 C dxx 85 1.952897 3 C dyy
44 1.882674 2 C px 35 -1.836101 2 C s
139 -1.745271 9 H s 6 1.614647 1 C s
Vector 137 Occ=0.000000D+00 E= 4.908084D+00
MO Center= 5.8D-02, 3.5D-01, 8.3D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.129640 2 C dxx 6 2.063781 1 C s
139 -1.825164 9 H s 10 -1.805449 1 C s
7 1.661852 1 C px 24 1.662024 1 C dxx
36 1.478655 2 C px 64 1.377490 3 C s
82 1.364101 3 C dxx 35 -1.277516 2 C s
Vector 138 Occ=0.000000D+00 E= 5.060267D+00
MO Center= 4.1D-02, -5.5D-01, -7.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.609551 2 C px 14 1.575276 1 C s
73 -1.310598 3 C px 43 -1.225442 2 C s
130 -1.071699 8 H s 66 1.023318 3 C py
140 0.887719 9 H s 8 -0.829313 1 C py
74 -0.801434 3 C py 45 0.792887 2 C py
Vector 139 Occ=0.000000D+00 E= 5.076259D+00
MO Center= -1.4D+00, 6.0D-01, 3.6D-02, r^2= 1.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.253973 3 C s 43 -2.043409 2 C s
9 1.509468 1 C pz 20 -1.026215 1 C dxz
109 -1.006545 6 H s 99 0.909622 5 H s
114 0.854110 6 H pz 44 -0.724537 2 C px
22 0.659843 1 C dyz 74 0.649736 3 C py
Vector 140 Occ=0.000000D+00 E= 5.160254D+00
MO Center= -5.7D-01, -1.9D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.083480 2 C dxy 119 -2.539905 7 H s
43 -2.135482 2 C s 66 1.715477 3 C py
139 1.588791 9 H s 37 1.540191 2 C py
72 1.517496 3 C s 82 -1.448138 3 C dxx
8 1.354092 1 C py 56 1.227531 2 C dyy
Vector 141 Occ=0.000000D+00 E= 5.193601D+00
MO Center= 8.7D-01, 2.1D-03, 8.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.108544 2 C py 66 1.791633 3 C py
83 -1.792430 3 C dxy 65 -1.767339 3 C px
35 -1.651066 2 C s 56 -1.625383 2 C dyy
43 -1.503768 2 C s 48 1.274145 2 C dxy
64 1.276647 3 C s 39 1.266124 2 C s
Vector 142 Occ=0.000000D+00 E= 8.651806D+00
MO Center= 7.0D-01, -2.1D-01, 8.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.346693 3 C s 39 4.659080 2 C s
43 -4.636663 2 C s 35 4.475140 2 C s
68 3.468173 3 C s 14 2.768940 1 C s
76 -2.286943 3 C dxx 79 -2.259137 3 C dyy
81 -2.264631 3 C dzz 47 -2.227954 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.810901D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.030264 1 C s 6 6.643390 1 C s
21 -3.160136 1 C dyy 23 -3.171335 1 C dzz
18 -3.127993 1 C dxx 27 -2.500069 1 C dyy
29 -2.412672 1 C dzz 24 -2.391021 1 C dxx
43 -2.261012 2 C s 2 -1.793853 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949748D+00
MO Center= 6.2D-01, -1.6D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.764830 2 C s 68 -5.910707 3 C s
35 4.392419 2 C s 64 -4.286357 3 C s
43 -3.437167 2 C s 72 3.446221 3 C s
10 -2.312527 1 C s 50 -2.309022 2 C dyy
52 -2.298127 2 C dzz 47 -2.264087 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463238D+01
MO Center= 6.8D-01, -2.5D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.412457 2 C s 39 4.990527 2 C s
64 5.003126 3 C s 68 4.696459 3 C s
35 3.494649 2 C s 14 3.285071 1 C s
60 -3.298537 3 C s 31 -2.860914 2 C s
53 -2.008301 2 C dxx 56 -1.985629 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531118D+01
MO Center= -1.1D+00, 3.8D-01, -1.3D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.566670 1 C s 6 5.764056 1 C s
2 -4.425442 1 C s 39 -3.043768 2 C s
27 -2.782889 1 C dyy 23 -2.715445 1 C dzz
21 -2.697736 1 C dyy 18 -2.658548 1 C dxx
24 -2.623777 1 C dxx 29 -2.596369 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561803D+01
MO Center= 6.3D-01, -1.4D-01, 7.2D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.005231 2 C s 68 -6.828474 3 C s
43 -5.085097 2 C s 72 4.592575 3 C s
35 4.180806 2 C s 64 -3.737487 3 C s
31 -3.375744 2 C s 60 3.049738 3 C s
53 -2.464106 2 C dxx 58 -2.286711 2 C dzz
center of mass
--------------
x = 0.05154378 y = -0.00284729 z = 0.00590190
moments of inertia (a.u.)
------------------
69.522011072164 59.597859795708 -19.478675840980
59.597859795708 165.289031962202 9.856259429484
-19.478675840980 9.856259429484 218.182061500955
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.139050 -0.069525 -0.069525 -0.000000
1 0 1 0 0.080478 0.040239 0.040239 0.000000
1 0 0 1 -0.007135 -0.003568 -0.003568 -0.000000
2 2 0 0 -14.602319 -58.008706 -58.008706 101.415093
2 1 1 0 0.040007 17.792792 17.792792 -35.545577
2 1 0 1 0.187808 -6.036172 -6.036172 12.260152
2 0 2 0 -14.283869 -28.822402 -28.822402 43.360935
2 0 1 1 -0.145003 3.026101 3.026101 -6.197205
2 0 0 2 -16.333167 -11.813405 -11.813405 7.293643
Task times cpu: 17.3s wall: 18.1s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17400200 0.38169388 -0.14266604
2 C 6.0000 0.31640300 0.35173288 0.00653596
3 C 6.0000 1.05024900 -0.74441013 0.15813696
4 H 1.0000 -1.53868100 -0.51367013 -0.65119804
5 H 1.0000 -1.48647200 1.23525988 -0.74982204
6 H 1.0000 -1.67152400 0.45327388 0.82420196
7 H 1.0000 0.81588000 1.31591088 -0.00428104
8 H 1.0000 0.60046600 -1.72979413 0.17743796
9 H 1.0000 2.12443100 -0.69508013 0.27161996
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8600101115
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53991
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62070
18 Bend 4 1 6 108.32884
19 Bend 5 1 6 108.12098
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -31.58217
24 Torsion 3 2 1 5 -150.00220
25 Torsion 3 2 1 6 89.48325
26 Torsion 4 1 2 7 148.97586
27 Torsion 5 1 2 7 30.55583
28 Torsion 6 1 2 7 -89.95872
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17400200 0.38169388 -0.14266604
C 0.31640300 0.35173288 0.00653596
C 1.05024900 -0.74441013 0.15813696
H -1.53868100 -0.51367013 -0.65119804
H -1.48647200 1.23525988 -0.74982204
H -1.67152400 0.45327388 0.82420196
H 0.81588000 1.31591088 -0.00428104
H 0.60046600 -1.72979413 0.17743796
H 2.12443100 -0.69508013 0.27161996
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 958.7
Time prior to 1st pass: 958.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9498008897 -1.89D+02 3.88D-04 8.12D-03 962.9
d= 0,ls=0.0,diis 2 -117.9513202687 -1.52D-03 5.60D-05 5.47D-05 967.7
d= 0,ls=0.0,diis 3 -117.9513359709 -1.57D-05 1.19D-05 2.88D-06 971.9
d= 0,ls=0.0,diis 4 -117.9513358743 9.66D-08 6.51D-06 3.80D-06 976.1
Total DFT energy = -117.951335874269
One electron energy = -297.137778258995
Coulomb energy = 126.835727587234
Exchange-Corr. energy = -18.509295314005
Nuclear repulsion energy = 70.860010111496
Numeric. integr. density = 24.000000163778
Total iterative time = 17.3s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017871D+01
MO Center= 3.2D-01, 3.5D-01, 6.6D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564826 2 C s 31 0.452879 2 C s
39 0.068564 2 C s 43 -0.050081 2 C s
35 0.030096 2 C s 72 0.027252 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016891D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452973 1 C s
10 0.058204 1 C s 6 0.035491 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016288D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564843 3 C s 60 0.452952 3 C s
68 0.058386 3 C s 64 0.036589 3 C s
Vector 4 Occ=2.000000D+00 E=-7.908702D-01
MO Center= 8.1D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.344007 2 C s 64 0.256638 3 C s
6 0.253261 1 C s 39 0.137837 2 C s
31 -0.128664 2 C s 68 0.098183 3 C s
60 -0.096741 3 C s 2 -0.093408 1 C s
30 -0.086647 2 C s 10 0.081565 1 C s
Vector 5 Occ=2.000000D+00 E=-6.896063D-01
MO Center= -2.6D-01, 8.0D-03, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341581 1 C s 64 -0.307426 3 C s
10 0.149691 1 C s 2 -0.126125 1 C s
68 -0.116844 3 C s 36 -0.111852 2 C px
60 0.110506 3 C s 99 0.085914 5 H s
1 -0.084151 1 C s 32 -0.080119 2 C px
Vector 6 Occ=2.000000D+00 E=-5.574618D-01
MO Center= 3.8D-01, -7.7D-02, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301161 2 C s 64 -0.232857 3 C s
119 0.139452 7 H s 39 0.133691 2 C s
6 -0.129727 1 C s 129 -0.116468 8 H s
66 0.115290 3 C py 118 0.114371 7 H s
68 -0.110303 3 C s 31 -0.101790 2 C s
Vector 7 Occ=2.000000D+00 E=-4.705772D-01
MO Center= 4.9D-01, -4.1D-02, 2.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206408 3 C px 139 0.173698 9 H s
37 0.161226 2 C py 61 0.152295 3 C px
138 0.125843 9 H s 119 0.122939 7 H s
8 0.121311 1 C py 33 0.119102 2 C py
99 0.107496 5 H s 69 0.098376 3 C px
Vector 8 Occ=2.000000D+00 E=-4.272230D-01
MO Center= 1.0D-02, -3.3D-01, 2.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224736 3 C py 129 -0.180906 8 H s
36 0.170379 2 C px 62 0.165086 3 C py
7 -0.159903 1 C px 128 -0.124313 8 H s
37 -0.122706 2 C py 32 0.119719 2 C px
70 0.114966 3 C py 3 -0.110014 1 C px
Vector 9 Occ=2.000000D+00 E=-4.201505D-01
MO Center= -1.2D+00, 3.4D-01, 3.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275069 1 C pz 109 0.215642 6 H s
5 0.196557 1 C pz 13 0.165786 1 C pz
108 0.152636 6 H s 89 -0.133337 4 H s
99 -0.109872 5 H s 38 0.100811 2 C pz
88 -0.092748 4 H s 110 0.091760 6 H s
Vector 10 Occ=2.000000D+00 E=-3.744839D-01
MO Center= -5.2D-01, 2.4D-01, -2.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.225090 1 C py 99 0.195004 5 H s
4 0.161291 1 C py 65 -0.156845 3 C px
12 0.150711 1 C py 89 -0.147441 4 H s
98 0.139709 5 H s 139 -0.122279 9 H s
37 -0.119992 2 C py 61 -0.114752 3 C px
Vector 11 Occ=2.000000D+00 E=-3.487154D-01
MO Center= 3.0D-01, -1.8D-02, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.181886 7 H s 7 0.173310 1 C px
36 -0.164568 2 C px 129 -0.143323 8 H s
37 -0.133593 2 C py 118 -0.133131 7 H s
139 0.132458 9 H s 3 0.119822 1 C px
65 0.113990 3 C px 32 -0.113103 2 C px
Vector 12 Occ=2.000000D+00 E=-2.626172D-01
MO Center= 5.3D-01, -1.9D-01, 9.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274913 3 C pz 38 0.253738 2 C pz
71 0.235766 3 C pz 42 0.213498 2 C pz
63 0.183127 3 C pz 34 0.168038 2 C pz
109 -0.104342 6 H s 110 -0.093022 6 H s
9 -0.080374 1 C pz 108 -0.068333 6 H s
Vector 13 Occ=0.000000D+00 E=-4.570657D-03
MO Center= -5.7D-01, 4.6D-01, 7.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.760937 1 C s 43 -3.525175 2 C s
72 2.367316 3 C s 44 1.702866 2 C px
121 -1.471084 7 H s 45 1.108326 2 C py
111 -1.087512 6 H s 131 -1.066625 8 H s
101 -1.023444 5 H s 91 -0.816343 4 H s
Vector 14 Occ=0.000000D+00 E=-3.615307D-03
MO Center= 4.3D-01, -3.4D-01, -5.5D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.386137 3 C s 43 -1.364744 2 C s
14 1.287087 1 C s 91 -0.840956 4 H s
46 -0.712811 2 C pz 75 0.664222 3 C pz
45 0.593810 2 C py 111 0.533963 6 H s
121 -0.469442 7 H s 42 -0.391336 2 C pz
Vector 15 Occ=0.000000D+00 E= 1.537116D-02
MO Center= 5.1D-01, 4.1D-01, -1.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.162044 1 C s 121 2.447665 7 H s
72 -2.282746 3 C s 141 1.714461 9 H s
91 -1.425946 4 H s 43 -1.361776 2 C s
45 -1.212620 2 C py 111 -0.931436 6 H s
101 -0.603048 5 H s 131 -0.564645 8 H s
Vector 16 Occ=0.000000D+00 E= 1.743669D-02
MO Center= 4.9D-01, -8.2D-01, -4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.147758 3 C s 43 -2.618466 2 C s
131 -2.425910 8 H s 101 1.530435 5 H s
141 -1.341459 9 H s 121 1.209672 7 H s
15 0.493001 1 C px 74 -0.482286 3 C py
44 0.349800 2 C px 16 -0.324055 1 C py
Vector 17 Occ=0.000000D+00 E= 3.592097D-02
MO Center= -1.5D+00, 7.9D-01, 7.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.285810 2 C s 72 -5.624529 3 C s
111 -4.095006 6 H s 101 2.692854 5 H s
45 -1.858947 2 C py 17 1.765973 1 C pz
91 1.634937 4 H s 73 1.618591 3 C px
14 -1.372987 1 C s 141 -0.769411 9 H s
Vector 18 Occ=0.000000D+00 E= 4.551482D-02
MO Center= 8.5D-01, -2.5D-01, 8.8D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.937949 9 H s 121 -4.953142 7 H s
131 -4.891222 8 H s 43 4.789639 2 C s
73 -3.589397 3 C px 44 3.305394 2 C px
74 -2.938613 3 C py 72 -2.251125 3 C s
45 2.062570 2 C py 101 1.446959 5 H s
Vector 19 Occ=0.000000D+00 E= 5.480432D-02
MO Center= -8.4D-01, -6.2D-01, -7.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.488747 4 H s 131 -3.455923 8 H s
101 -3.425413 5 H s 43 -2.619827 2 C s
141 1.659365 9 H s 73 -1.616682 3 C px
16 1.569287 1 C py 72 1.489421 3 C s
44 1.290345 2 C px 14 1.217676 1 C s
Vector 20 Occ=0.000000D+00 E= 7.993299D-02
MO Center= -6.5D-01, -1.3D-02, -8.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.817778 1 C s 15 3.392161 1 C px
44 3.019278 2 C px 43 -2.965853 2 C s
111 2.573976 6 H s 121 -2.433348 7 H s
131 -2.026006 8 H s 17 -1.485162 1 C pz
74 -1.125158 3 C py 46 0.888980 2 C pz
Vector 21 Occ=0.000000D+00 E= 8.809622D-02
MO Center= 1.9D-02, -1.8D-01, 3.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.535319 2 C s 72 -10.297416 3 C s
45 -4.719104 2 C py 14 -4.277157 1 C s
16 2.837399 1 C py 91 2.847390 4 H s
121 2.477721 7 H s 74 -2.249395 3 C py
73 2.214238 3 C px 101 -1.826865 5 H s
Vector 22 Occ=0.000000D+00 E= 8.900851D-02
MO Center= 2.5D-01, -3.2D-01, 1.5D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.979349 2 C s 72 -14.946756 3 C s
14 -11.723110 1 C s 45 -6.972551 2 C py
121 5.540857 7 H s 73 4.823715 3 C px
15 -3.565384 1 C px 44 -3.533079 2 C px
101 -2.705863 5 H s 141 -2.716557 9 H s
Vector 23 Occ=0.000000D+00 E= 1.037614D-01
MO Center= -4.5D-01, 1.1D+00, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.290699 2 C s 14 -13.258176 1 C s
72 -8.572383 3 C s 45 -4.227262 2 C py
73 4.163567 3 C px 141 -3.654336 9 H s
15 -3.618638 1 C px 44 -3.629269 2 C px
121 3.371158 7 H s 131 3.126812 8 H s
Vector 24 Occ=0.000000D+00 E= 1.146849D-01
MO Center= 2.6D-01, 1.3D-01, 7.2D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.743453 1 C s 43 -9.418351 2 C s
44 6.108898 2 C px 72 -3.465766 3 C s
73 -2.994595 3 C px 16 2.715879 1 C py
15 2.090840 1 C px 45 -2.024357 2 C py
141 1.796068 9 H s 46 1.732542 2 C pz
Vector 25 Occ=0.000000D+00 E= 1.228929D-01
MO Center= -8.3D-01, 4.7D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.659145 1 C s 101 -3.280942 5 H s
91 -3.137799 4 H s 44 3.012264 2 C px
72 2.928358 3 C s 141 -2.477982 9 H s
111 -2.196506 6 H s 43 -1.395441 2 C s
39 -1.353928 2 C s 45 1.251045 2 C py
Vector 26 Occ=0.000000D+00 E= 1.376234D-01
MO Center= 3.7D-01, 5.1D-01, -7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.899496 1 C s 121 6.033144 7 H s
45 -3.835535 2 C py 72 -3.704089 3 C s
43 -3.368711 2 C s 91 -2.982069 4 H s
131 -2.155222 8 H s 141 2.025169 9 H s
39 1.573168 2 C s 74 -1.474515 3 C py
Vector 27 Occ=0.000000D+00 E= 1.383534D-01
MO Center= 2.6D-01, -2.0D-01, 9.4D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.669309 1 C s 72 -15.300422 3 C s
44 12.347800 2 C px 15 7.150652 1 C px
74 -7.142203 3 C py 43 -4.306532 2 C s
131 -3.903972 8 H s 46 3.527831 2 C pz
111 3.327520 6 H s 16 -2.650175 1 C py
Vector 28 Occ=0.000000D+00 E= 1.419383D-01
MO Center= 3.5D-01, -4.5D-01, -2.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.292596 3 C s 14 -8.949555 1 C s
101 4.384634 5 H s 141 -3.725706 9 H s
44 -3.692686 2 C px 131 -2.835246 8 H s
111 -2.715526 6 H s 17 2.482529 1 C pz
68 -2.167697 3 C s 73 2.138100 3 C px
Vector 29 Occ=0.000000D+00 E= 1.462270D-01
MO Center= 4.6D-01, -9.4D-01, 3.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.960760 1 C s 44 12.350163 2 C px
72 -10.488953 3 C s 74 -7.536642 3 C py
131 -7.448127 8 H s 15 5.380681 1 C px
91 5.009465 4 H s 45 -4.456178 2 C py
16 3.634594 1 C py 75 2.243027 3 C pz
Vector 30 Occ=0.000000D+00 E= 1.593957D-01
MO Center= 6.1D-01, -1.8D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.821574 3 C s 14 -11.492129 1 C s
45 11.223590 2 C py 73 -11.021030 3 C px
141 9.382166 9 H s 121 -8.015045 7 H s
131 -7.243166 8 H s 15 -3.550939 1 C px
111 3.192914 6 H s 17 -2.331105 1 C pz
Vector 31 Occ=0.000000D+00 E= 1.654235D-01
MO Center= 1.1D-01, 9.1D-02, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 43.785622 3 C s 43 -38.189532 2 C s
44 -12.238878 2 C px 74 11.057666 3 C py
45 9.731136 2 C py 14 -6.869125 1 C s
111 5.348218 6 H s 91 -4.626704 4 H s
17 -4.566153 1 C pz 131 3.432807 8 H s
Vector 32 Occ=0.000000D+00 E= 1.814675D-01
MO Center= -9.3D-01, 2.9D-01, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.997903 3 C s 45 5.810745 2 C py
91 -4.956151 4 H s 121 -4.424594 7 H s
43 -4.079804 2 C s 131 3.697294 8 H s
101 3.504127 5 H s 74 3.288338 3 C py
16 -3.086529 1 C py 100 -2.249550 5 H s
Vector 33 Occ=0.000000D+00 E= 2.075899D-01
MO Center= -1.1D-01, -3.2D-01, -5.6D-03, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.780788 1 C s 72 -20.138593 3 C s
44 13.397464 2 C px 74 -7.184833 3 C py
45 -7.038383 2 C py 15 6.705975 1 C px
68 3.539076 3 C s 130 -2.832134 8 H s
131 -2.422878 8 H s 73 1.937424 3 C px
Vector 34 Occ=0.000000D+00 E= 2.126937D-01
MO Center= 6.9D-02, 4.5D-01, -7.1D-02, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.763819 1 C s 43 -4.323830 2 C s
73 3.886559 3 C px 141 -3.397067 9 H s
120 -2.941616 7 H s 15 2.840506 1 C px
44 2.812059 2 C px 140 -2.415025 9 H s
39 2.368539 2 C s 45 1.975400 2 C py
Vector 35 Occ=0.000000D+00 E= 2.181029D-01
MO Center= 2.2D-01, -6.5D-02, 2.4D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.684957 2 C s 72 -48.241019 3 C s
14 -28.650660 1 C s 45 -15.512193 2 C py
73 8.090039 3 C px 15 -7.459178 1 C px
74 -6.345824 3 C py 121 5.651858 7 H s
44 -5.162561 2 C px 39 -3.486615 2 C s
Vector 36 Occ=0.000000D+00 E= 2.577203D-01
MO Center= -4.4D-01, 2.5D-01, 4.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.419667 1 C s 44 15.515776 2 C px
43 -11.574171 2 C s 72 -9.387436 3 C s
15 7.522253 1 C px 74 -6.374586 3 C py
121 -6.025725 7 H s 73 -5.423317 3 C px
131 -5.360692 8 H s 141 4.861403 9 H s
Vector 37 Occ=0.000000D+00 E= 2.862696D-01
MO Center= -1.0D+00, 2.9D-01, -2.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.561054 1 C s 43 -8.483615 2 C s
10 8.217462 1 C s 72 -7.224245 3 C s
73 7.066713 3 C px 45 -6.585332 2 C py
39 -5.986504 2 C s 121 5.383607 7 H s
110 -5.059939 6 H s 141 -4.980573 9 H s
Vector 38 Occ=0.000000D+00 E= 3.469856D-01
MO Center= 2.8D-01, -1.6D-01, 3.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.650594 1 C s 43 -15.129553 2 C s
44 13.811963 2 C px 73 -12.088031 3 C px
45 9.662430 2 C py 72 7.971123 3 C s
131 -7.527968 8 H s 121 -7.318673 7 H s
141 7.015869 9 H s 74 -6.658005 3 C py
Vector 39 Occ=0.000000D+00 E= 3.649601D-01
MO Center= 4.2D-01, -4.8D-01, 8.9D-03, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.965012 3 C s 68 -9.194990 3 C s
39 7.907473 2 C s 14 -6.927711 1 C s
44 -6.313468 2 C px 43 -5.907699 2 C s
74 5.001682 3 C py 41 -4.319999 2 C py
70 -3.954439 3 C py 45 3.231260 2 C py
Vector 40 Occ=0.000000D+00 E= 4.079599D-01
MO Center= 5.4D-02, 1.5D-01, 1.1D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.572191 2 C s 72 -8.725500 3 C s
68 -5.949913 3 C s 45 -5.678779 2 C py
14 -4.205268 1 C s 121 3.086213 7 H s
73 2.506090 3 C px 64 2.339379 3 C s
90 -1.896690 4 H s 44 -1.867098 2 C px
Vector 41 Occ=0.000000D+00 E= 4.304280D-01
MO Center= -2.6D-01, 3.7D-02, -1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.184701 2 C s 14 -9.164474 1 C s
39 -5.763219 2 C s 73 -4.115091 3 C px
10 -3.745715 1 C s 141 3.629617 9 H s
35 2.627080 2 C s 130 -2.464210 8 H s
121 -2.363697 7 H s 131 -2.184950 8 H s
Vector 42 Occ=0.000000D+00 E= 4.390786D-01
MO Center= 4.3D-02, 1.9D-01, 4.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.723059 3 C s 43 -10.236084 2 C s
14 5.885236 1 C s 10 5.799837 1 C s
45 4.526857 2 C py 74 3.478030 3 C py
121 -2.846806 7 H s 100 -2.771192 5 H s
39 -2.689570 2 C s 120 -2.666821 7 H s
Vector 43 Occ=0.000000D+00 E= 4.615818D-01
MO Center= -9.3D-01, 3.9D-01, -1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.202966 2 C s 72 -9.705719 3 C s
45 -5.333516 2 C py 68 -4.194055 3 C s
91 3.470276 4 H s 74 -3.392495 3 C py
44 3.280069 2 C px 16 3.105075 1 C py
17 3.041138 1 C pz 131 -2.395787 8 H s
Vector 44 Occ=0.000000D+00 E= 4.764202D-01
MO Center= -2.6D-01, 7.2D-02, 7.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.319364 2 C s 39 -4.020414 2 C s
16 -2.502652 1 C py 73 2.249882 3 C px
101 2.055987 5 H s 141 -1.792989 9 H s
17 1.670903 1 C pz 120 -1.605781 7 H s
121 -1.535438 7 H s 74 -1.494845 3 C py
Vector 45 Occ=0.000000D+00 E= 5.041300D-01
MO Center= 3.0D-01, -3.7D-01, 2.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -22.964242 3 C s 43 21.979711 2 C s
10 -8.177964 1 C s 45 -7.388238 2 C py
14 -5.559477 1 C s 73 2.988998 3 C px
39 2.689993 2 C s 121 2.490664 7 H s
6 2.324177 1 C s 140 2.306183 9 H s
Vector 46 Occ=0.000000D+00 E= 5.217270D-01
MO Center= -1.4D-01, -3.0D-02, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.227022 1 C s 14 5.293208 1 C s
39 -4.486321 2 C s 43 -3.973498 2 C s
6 -3.489572 1 C s 120 2.994905 7 H s
45 -2.947708 2 C py 130 -2.453799 8 H s
110 -2.386336 6 H s 27 -2.017177 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.275322D-01
MO Center= 5.2D-01, 1.5D-01, -1.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.141975 2 C s 72 -5.136550 3 C s
68 2.303117 3 C s 14 -1.899589 1 C s
13 1.584945 1 C pz 100 1.519483 5 H s
120 -1.219070 7 H s 64 -1.185730 3 C s
110 -1.085348 6 H s 73 1.069100 3 C px
Vector 48 Occ=0.000000D+00 E= 5.394191D-01
MO Center= 4.5D-01, -6.6D-01, 1.3D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.418247 3 C s 68 -11.192962 3 C s
39 7.659541 2 C s 43 -7.371019 2 C s
10 -6.055640 1 C s 64 3.865641 3 C s
14 -3.270543 1 C s 44 -3.174704 2 C px
35 -2.831111 2 C s 121 2.415628 7 H s
Vector 49 Occ=0.000000D+00 E= 5.498525D-01
MO Center= -4.5D-01, 2.0D-01, 1.4D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.950232 1 C s 43 7.029891 2 C s
72 -5.156177 3 C s 68 -4.892002 3 C s
6 -3.228840 1 C s 140 2.935143 9 H s
110 -2.439861 6 H s 39 -2.062329 2 C s
100 -2.042898 5 H s 24 -2.017861 1 C dxx
Vector 50 Occ=0.000000D+00 E= 5.600456D-01
MO Center= 3.0D-01, 4.6D-01, 2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.255489 2 C s 39 -7.669595 2 C s
14 -7.490035 1 C s 72 -4.299303 3 C s
10 -3.632508 1 C s 44 -2.988363 2 C px
120 2.744294 7 H s 73 2.326169 3 C px
15 -2.259155 1 C px 131 2.228020 8 H s
Vector 51 Occ=0.000000D+00 E= 5.676883D-01
MO Center= -3.9D-01, 2.3D-01, -4.1D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.591406 1 C s 68 7.357128 3 C s
72 -5.966934 3 C s 44 5.627250 2 C px
100 -3.069120 5 H s 101 2.972961 5 H s
12 2.445353 1 C py 15 2.291092 1 C px
121 -2.263282 7 H s 39 -2.250547 2 C s
Vector 52 Occ=0.000000D+00 E= 5.783899D-01
MO Center= -8.9D-01, -3.7D-01, -3.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.398674 2 C s 72 -10.031960 3 C s
10 -7.421447 1 C s 14 -4.073818 1 C s
90 3.904520 4 H s 68 3.446417 3 C s
45 -3.111469 2 C py 39 -2.933631 2 C s
91 -2.749620 4 H s 13 2.607780 1 C pz
Vector 53 Occ=0.000000D+00 E= 5.987354D-01
MO Center= -1.7D-01, 6.1D-02, 3.7D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.860924 2 C s 39 -11.837981 2 C s
72 -10.527639 3 C s 14 -7.128585 1 C s
10 6.290259 1 C s 44 -4.160401 2 C px
15 -3.500037 1 C px 45 -3.356082 2 C py
68 3.196154 3 C s 11 3.071478 1 C px
Vector 54 Occ=0.000000D+00 E= 6.025748D-01
MO Center= 2.9D-01, 3.8D-02, -3.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.290799 2 C s 39 -8.907685 2 C s
72 -7.717318 3 C s 10 5.848788 1 C s
45 -3.525243 2 C py 44 -3.063459 2 C px
14 -2.979453 1 C s 15 -2.439845 1 C px
121 2.231525 7 H s 35 2.193015 2 C s
Vector 55 Occ=0.000000D+00 E= 6.444993D-01
MO Center= 3.7D-01, -1.5D-01, 3.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.778485 1 C s 39 -4.783999 2 C s
43 3.848749 2 C s 72 -3.568702 3 C s
110 -2.496892 6 H s 6 -1.911259 1 C s
14 1.876282 1 C s 13 1.729921 1 C pz
35 1.480725 2 C s 40 1.392698 2 C px
Vector 56 Occ=0.000000D+00 E= 6.771549D-01
MO Center= 2.8D-01, 2.6D-02, -7.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.233365 1 C s 43 -7.700575 2 C s
39 5.260275 2 C s 10 -5.003412 1 C s
72 2.489853 3 C s 44 2.385063 2 C px
15 1.557603 1 C px 6 1.506511 1 C s
45 1.202722 2 C py 68 -1.167643 3 C s
Vector 57 Occ=0.000000D+00 E= 6.878684D-01
MO Center= 9.3D-01, -2.7D-01, 8.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.694137 1 C s 43 -10.969446 2 C s
44 10.131843 2 C px 73 -9.511453 3 C px
45 8.032862 2 C py 72 6.939448 3 C s
120 -6.244837 7 H s 130 -5.986003 8 H s
121 -5.651310 7 H s 10 5.386404 1 C s
Vector 58 Occ=0.000000D+00 E= 7.017947D-01
MO Center= -7.7D-01, 1.6D-01, -2.6D-02, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.340636 1 C s 43 -12.912150 2 C s
10 -7.602536 1 C s 44 6.658648 2 C px
15 4.851522 1 C px 39 4.712519 2 C s
40 -3.761449 2 C px 72 -3.701709 3 C s
11 -3.581966 1 C px 90 -2.938687 4 H s
Vector 59 Occ=0.000000D+00 E= 7.222168D-01
MO Center= 7.4D-01, -1.9D-01, 5.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.324560 3 C s 43 -19.789634 2 C s
68 -15.291650 3 C s 39 14.721469 2 C s
41 -6.417475 2 C py 70 -6.253840 3 C py
74 6.259849 3 C py 45 6.024875 2 C py
44 -5.799893 2 C px 40 5.056916 2 C px
Vector 60 Occ=0.000000D+00 E= 7.793340D-01
MO Center= 1.9D-01, -1.5D-01, -6.0D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.362058 2 C s 40 -3.341259 2 C px
69 3.329528 3 C px 73 -2.593435 3 C px
41 -2.304758 2 C py 44 2.307626 2 C px
141 2.206005 9 H s 131 -2.138275 8 H s
121 -2.115877 7 H s 45 1.944689 2 C py
Vector 61 Occ=0.000000D+00 E= 8.127688D-01
MO Center= -3.9D-01, 4.9D-01, -1.8D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.899122 1 C s 68 3.965066 3 C s
43 -3.859226 2 C s 41 3.628202 2 C py
72 -2.777940 3 C s 10 -2.708135 1 C s
45 -2.262833 2 C py 12 -1.868181 1 C py
119 -1.755437 7 H s 121 1.617560 7 H s
Vector 62 Occ=0.000000D+00 E= 8.750660D-01
MO Center= -8.4D-01, 1.4D-01, -9.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 1.880835 3 C px 40 -1.812571 2 C px
39 -1.781500 2 C s 14 -1.683539 1 C s
72 1.491907 3 C s 41 -1.386061 2 C py
70 1.093578 3 C py 119 0.866952 7 H s
129 0.869509 8 H s 120 0.837579 7 H s
Vector 63 Occ=0.000000D+00 E= 9.173985D-01
MO Center= 1.1D+00, -1.0D+00, 1.7D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.566552 1 C s 69 3.433643 3 C px
39 2.551333 2 C s 40 -2.184765 2 C px
43 -2.125120 2 C s 44 2.021948 2 C px
70 1.948864 3 C py 139 -1.656157 9 H s
73 -1.583188 3 C px 129 1.507002 8 H s
Vector 64 Occ=0.000000D+00 E= 9.398897D-01
MO Center= 2.3D-02, -3.4D-02, 4.5D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.771588 2 C s 10 -8.656949 1 C s
40 -4.858960 2 C px 72 -4.525691 3 C s
14 3.474458 1 C s 11 -3.231273 1 C px
41 -3.080638 2 C py 69 2.699322 3 C px
68 -2.195905 3 C s 35 -2.149005 2 C s
Vector 65 Occ=0.000000D+00 E= 9.528699D-01
MO Center= -2.3D-01, 1.0D-01, 6.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.637176 1 C s 68 -2.511493 3 C s
40 1.586618 2 C px 41 -1.554279 2 C py
42 1.483074 2 C pz 72 1.389747 3 C s
14 -1.234327 1 C s 39 -1.215354 2 C s
43 0.966582 2 C s 11 0.843777 1 C px
Vector 66 Occ=0.000000D+00 E= 9.757149D-01
MO Center= 1.9D-01, 3.5D-01, 2.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.040587 1 C s 43 -2.638696 2 C s
40 -2.122924 2 C px 68 1.650869 3 C s
44 1.429123 2 C px 99 1.390407 5 H s
28 1.257561 1 C dyz 11 -1.040505 1 C px
27 -0.971200 1 C dyy 6 -0.952650 1 C s
Vector 67 Occ=0.000000D+00 E= 1.012944D+00
MO Center= 7.9D-01, -7.3D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.531586 2 C s 10 -2.877767 1 C s
41 -1.639232 2 C py 71 1.484421 3 C pz
72 -1.234996 3 C s 137 -1.218878 8 H pz
14 1.137252 1 C s 42 -1.088540 2 C pz
35 -0.941031 2 C s 40 -0.915509 2 C px
Vector 68 Occ=0.000000D+00 E= 1.038123D+00
MO Center= -7.2D-02, 5.4D-02, -4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.336704 3 C s 39 5.188701 2 C s
43 -4.887581 2 C s 41 -3.777947 2 C py
68 -3.062472 3 C s 40 2.407501 2 C px
45 2.016589 2 C py 35 -1.942118 2 C s
12 1.727180 1 C py 99 -1.394784 5 H s
Vector 69 Occ=0.000000D+00 E= 1.090836D+00
MO Center= -5.8D-01, 6.6D-02, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.346563 2 C s 68 -5.549600 3 C s
14 -5.502058 1 C s 72 -5.327313 3 C s
45 -2.928045 2 C py 12 -2.048508 1 C py
35 2.054412 2 C s 70 -1.878637 3 C py
89 -1.541517 4 H s 16 1.500767 1 C py
Vector 70 Occ=0.000000D+00 E= 1.110782D+00
MO Center= -1.1D-01, -4.4D-02, -6.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.811273 2 C s 10 4.486424 1 C s
35 2.009353 2 C s 41 1.691811 2 C py
13 -1.637697 1 C pz 6 -1.420641 1 C s
68 -1.320209 3 C s 58 1.312817 2 C dzz
87 1.277395 3 C dzz 86 -1.263305 3 C dyz
Vector 71 Occ=0.000000D+00 E= 1.142782D+00
MO Center= -2.0D-01, -8.0D-02, -1.7D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.832553 3 C s 13 2.688738 1 C pz
10 -2.323808 1 C s 70 2.234534 3 C py
45 -2.201752 2 C py 41 2.175476 2 C py
14 2.133546 1 C s 40 -2.121296 2 C px
42 -1.641202 2 C pz 11 -1.530002 1 C px
Vector 72 Occ=0.000000D+00 E= 1.163398D+00
MO Center= -4.8D-01, 1.1D-01, -1.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.860117 1 C s 43 -5.635133 2 C s
12 -3.088774 1 C py 41 2.923637 2 C py
44 2.614307 2 C px 13 -2.286849 1 C pz
72 2.121010 3 C s 70 1.963968 3 C py
89 -1.968450 4 H s 40 -1.764555 2 C px
Vector 73 Occ=0.000000D+00 E= 1.186663D+00
MO Center= -2.8D-01, 6.8D-02, 1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.605868 1 C s 68 5.073412 3 C s
43 -4.389689 2 C s 72 3.515412 3 C s
39 -3.337098 2 C s 40 2.738419 2 C px
64 -2.282374 3 C s 12 -2.270451 1 C py
45 1.835130 2 C py 14 1.745305 1 C s
Vector 74 Occ=0.000000D+00 E= 1.200177D+00
MO Center= -8.9D-01, 2.2D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.803844 3 C s 10 -4.975478 1 C s
11 -4.176909 1 C px 72 -3.859826 3 C s
64 -3.645423 3 C s 43 3.523263 2 C s
35 3.064471 2 C s 56 2.605159 2 C dyy
82 -2.423116 3 C dxx 85 -2.415128 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.223453D+00
MO Center= 2.2D-02, 6.8D-02, 4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.277862 3 C s 43 -3.856193 2 C s
10 -3.761075 1 C s 69 -2.089198 3 C px
72 1.795278 3 C s 26 -1.785948 1 C dxz
6 1.755332 1 C s 41 1.575920 2 C py
110 1.489422 6 H s 140 1.424639 9 H s
Vector 76 Occ=0.000000D+00 E= 1.284256D+00
MO Center= 5.7D-01, 6.5D-03, 1.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.616715 3 C s 83 -1.688011 3 C dxy
130 -1.624958 8 H s 53 -1.481189 2 C dxx
85 -1.421162 3 C dyy 11 1.362114 1 C px
64 -1.354557 3 C s 129 1.331885 8 H s
72 -1.317467 3 C s 35 -1.284994 2 C s
Vector 77 Occ=0.000000D+00 E= 1.309373D+00
MO Center= -2.7D-01, 7.7D-02, 1.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.905549 3 C s 10 -11.346657 1 C s
72 -9.897617 3 C s 43 7.466937 2 C s
40 -6.848067 2 C px 70 4.762708 3 C py
39 -4.416740 2 C s 41 3.999299 2 C py
11 -3.222524 1 C px 29 2.843054 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.320914D+00
MO Center= -3.0D-01, 3.6D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.017509 1 C s 40 4.030959 2 C px
39 -2.838726 2 C s 14 -1.648417 1 C s
27 -1.356289 1 C dyy 86 1.356210 3 C dyz
57 1.318084 2 C dyz 55 -1.189044 2 C dxz
69 -1.177525 3 C px 13 -1.143390 1 C pz
Vector 79 Occ=0.000000D+00 E= 1.368983D+00
MO Center= -3.2D-01, 2.4D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.769190 2 C s 43 -5.705698 2 C s
72 3.952224 3 C s 10 -2.805102 1 C s
100 1.707327 5 H s 41 -1.654699 2 C py
54 -1.652243 2 C dxy 57 1.659717 2 C dyz
45 1.583255 2 C py 69 1.544398 3 C px
Vector 80 Occ=0.000000D+00 E= 1.388065D+00
MO Center= -1.5D-01, 1.9D-01, -2.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.605070 2 C s 43 -12.916525 2 C s
72 9.574756 3 C s 68 -9.268789 3 C s
41 -3.768667 2 C py 35 -3.461565 2 C s
58 -3.044443 2 C dzz 24 -2.842009 1 C dxx
56 -2.702145 2 C dyy 6 -2.647669 1 C s
Vector 81 Occ=0.000000D+00 E= 1.403230D+00
MO Center= -6.1D-01, 2.1D-01, 8.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.962957 3 C s 43 -4.316958 2 C s
68 -2.543123 3 C s 45 2.240717 2 C py
13 -2.018952 1 C pz 83 1.858467 3 C dxy
89 -1.782063 4 H s 70 -1.693632 3 C py
27 1.676026 1 C dyy 6 1.646136 1 C s
Vector 82 Occ=0.000000D+00 E= 1.417990D+00
MO Center= 2.1D-01, 1.2D-01, 2.1D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.451555 2 C s 39 -5.718601 2 C s
72 -4.995518 3 C s 10 3.580284 1 C s
129 -1.865367 8 H s 140 1.864307 9 H s
99 1.786693 5 H s 13 1.773595 1 C pz
27 -1.770675 1 C dyy 110 -1.668809 6 H s
Vector 83 Occ=0.000000D+00 E= 1.443525D+00
MO Center= -6.7D-01, 7.2D-02, -1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.087682 1 C s 39 -5.758282 2 C s
72 -4.012130 3 C s 68 3.924203 3 C s
28 3.612153 1 C dyz 43 3.466638 2 C s
29 -3.150759 1 C dzz 6 -2.958704 1 C s
99 2.878019 5 H s 89 -2.683277 4 H s
Vector 84 Occ=0.000000D+00 E= 1.448520D+00
MO Center= 1.1D-01, 5.7D-02, -1.7D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -5.198792 2 C s 10 5.004940 1 C s
41 3.714863 2 C py 44 3.620741 2 C px
68 3.258137 3 C s 29 -2.980402 1 C dzz
69 -2.810453 3 C px 72 -2.751686 3 C s
74 -2.678072 3 C py 70 2.625013 3 C py
Vector 85 Occ=0.000000D+00 E= 1.481673D+00
MO Center= 3.9D-01, -2.7D-01, 9.6D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.461005 3 C s 10 9.301642 1 C s
39 -7.561760 2 C s 72 -6.370055 3 C s
85 -4.735285 3 C dyy 64 -4.303077 3 C s
35 3.804845 2 C s 6 -3.555582 1 C s
82 -3.065354 3 C dxx 87 -2.859372 3 C dzz
Vector 86 Occ=0.000000D+00 E= 1.508136D+00
MO Center= 5.7D-01, -1.0D+00, 1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.195805 1 C s 68 7.940650 3 C s
44 5.930258 2 C px 43 -5.125517 2 C s
39 -4.344926 2 C s 130 -3.959474 8 H s
73 -2.940517 3 C px 129 -2.899294 8 H s
121 -2.774486 7 H s 10 2.594770 1 C s
Vector 87 Occ=0.000000D+00 E= 1.519421D+00
MO Center= 2.8D-03, 2.7D-01, 1.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.255284 2 C s 14 4.294494 1 C s
26 -3.618716 1 C dxz 43 -3.467738 2 C s
109 -3.107744 6 H s 44 2.772388 2 C px
120 -2.350283 7 H s 73 -2.152261 3 C px
55 -1.889711 2 C dxz 117 1.831339 6 H pz
Vector 88 Occ=0.000000D+00 E= 1.537717D+00
MO Center= -1.5D-01, 2.2D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.973962 2 C s 14 -10.730898 1 C s
39 -8.701863 2 C s 10 -6.292635 1 C s
72 -5.641743 3 C s 44 -4.468510 2 C px
45 -3.735394 2 C py 73 3.710784 3 C px
68 3.579546 3 C s 120 2.911387 7 H s
Vector 89 Occ=0.000000D+00 E= 1.545834D+00
MO Center= -2.1D-01, -2.0D-01, 6.0D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.781736 1 C s 39 -4.651005 2 C s
14 4.000961 1 C s 73 2.507575 3 C px
83 -2.492299 3 C dxy 90 -2.440931 4 H s
70 2.275745 3 C py 110 -2.279438 6 H s
45 -2.208150 2 C py 129 2.159629 8 H s
Vector 90 Occ=0.000000D+00 E= 1.592242D+00
MO Center= -5.2D-01, 1.0D-01, -4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.125303 1 C s 14 6.001387 1 C s
10 -5.541244 1 C s 39 4.437097 2 C s
27 4.191603 1 C dyy 99 -3.850540 5 H s
29 3.578501 1 C dzz 68 -3.106908 3 C s
139 2.763514 9 H s 24 2.579817 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.693830D+00
MO Center= -3.5D-01, 3.9D-01, 1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.417836 1 C s 54 4.963263 2 C dxy
10 -4.501945 1 C s 6 4.027219 1 C s
25 3.860916 1 C dxy 68 3.389501 3 C s
27 3.287378 1 C dyy 89 -3.189345 4 H s
72 -3.172184 3 C s 56 -2.685491 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.869687D+00
MO Center= 1.7D-01, -5.3D-02, 5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -8.145995 7 H s 56 7.425984 2 C dyy
82 -6.834555 3 C dxx 139 6.599025 9 H s
54 5.894553 2 C dxy 10 5.496342 1 C s
35 4.298585 2 C s 39 -3.653410 2 C s
64 -3.145476 3 C s 68 2.624264 3 C s
Vector 93 Occ=0.000000D+00 E= 1.977969D+00
MO Center= 4.7D-01, -3.0D-02, 5.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.607376 2 C dxx 129 6.452384 8 H s
64 -6.348249 3 C s 85 -5.956428 3 C dyy
43 5.917445 2 C s 6 -5.607198 1 C s
14 -5.342555 1 C s 10 5.251729 1 C s
82 -5.102565 3 C dxx 35 4.591950 2 C s
Vector 94 Occ=0.000000D+00 E= 2.625846D+00
MO Center= -8.9D-01, 5.2D-01, -2.4D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.712039 2 C s 72 -4.387734 3 C s
99 -3.501083 5 H s 14 -1.766546 1 C s
12 1.512812 1 C py 119 1.435918 7 H s
45 -1.402261 2 C py 109 1.276362 6 H s
39 -1.248200 2 C s 98 1.198255 5 H s
Vector 95 Occ=0.000000D+00 E= 2.648469D+00
MO Center= -1.1D+00, -6.6D-02, -1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.189972 2 C s 89 3.105453 4 H s
68 -3.029435 3 C s 43 -2.580222 2 C s
109 -2.402174 6 H s 10 -2.354882 1 C s
72 2.164463 3 C s 139 -2.009639 9 H s
82 1.957846 3 C dxx 56 -1.856060 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.746489D+00
MO Center= 4.8D-01, -2.5D-01, 9.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.100614 7 H s 129 -3.878335 8 H s
10 -2.458344 1 C s 39 2.392912 2 C s
35 -2.081792 2 C s 64 1.950500 3 C s
56 -1.900932 2 C dyy 14 1.772959 1 C s
82 1.381350 3 C dxx 41 -1.301743 2 C py
Vector 97 Occ=0.000000D+00 E= 2.767414D+00
MO Center= 4.0D-01, 3.2D-02, -4.0D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.415484 5 H s 43 -1.253284 2 C s
38 1.148439 2 C pz 14 1.056005 1 C s
67 0.983526 3 C pz 68 0.939883 3 C s
34 -0.914977 2 C pz 72 0.874862 3 C s
26 -0.859992 1 C dxz 63 -0.800066 3 C pz
Vector 98 Occ=0.000000D+00 E= 2.821818D+00
MO Center= 1.0D+00, -1.9D-01, 1.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.680292 3 C s 139 4.339492 9 H s
43 -3.763351 2 C s 45 2.578434 2 C py
119 2.448404 7 H s 68 -2.404602 3 C s
39 2.178414 2 C s 41 -2.067117 2 C py
129 1.943914 8 H s 64 -1.856718 3 C s
Vector 99 Occ=0.000000D+00 E= 2.891443D+00
MO Center= 6.4D-01, -3.3D-01, 5.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.302312 3 C s 43 -1.266724 2 C s
89 1.272606 4 H s 67 -1.242885 3 C pz
38 1.226742 2 C pz 139 0.911418 9 H s
63 0.865664 3 C pz 34 -0.830459 2 C pz
129 0.737581 8 H s 12 0.706365 1 C py
Vector 100 Occ=0.000000D+00 E= 2.969227D+00
MO Center= 4.3D-01, -1.1D-01, 7.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.354097 2 C s 69 3.144319 3 C px
41 -2.868124 2 C py 119 2.860204 7 H s
139 -2.739130 9 H s 68 -2.337804 3 C s
35 -2.188039 2 C s 6 2.157887 1 C s
89 -2.153126 4 H s 53 -1.847933 2 C dxx
Vector 101 Occ=0.000000D+00 E= 3.013278D+00
MO Center= -7.2D-01, 6.6D-02, -4.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.603713 1 C s 99 4.256519 5 H s
109 4.215358 6 H s 6 -4.148648 1 C s
129 3.956255 8 H s 43 -3.906277 2 C s
64 -3.795053 3 C s 89 3.583314 4 H s
82 -2.665508 3 C dxx 139 2.493354 9 H s
Vector 102 Occ=0.000000D+00 E= 3.104324D+00
MO Center= -3.2D-02, -9.4D-03, -7.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.050159 4 H s 12 1.501116 1 C py
119 -1.071288 7 H s 54 1.041797 2 C dxy
139 1.046858 9 H s 99 -1.000771 5 H s
64 -0.995419 3 C s 35 0.985847 2 C s
82 -0.911239 3 C dxx 51 0.893588 2 C dyz
Vector 103 Occ=0.000000D+00 E= 3.154258D+00
MO Center= 7.2D-02, -1.5D-01, 3.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.767009 1 C s 39 -1.923893 2 C s
40 1.833717 2 C px 43 1.672554 2 C s
119 -1.433808 7 H s 85 -1.314234 3 C dyy
72 -1.289610 3 C s 70 -1.266766 3 C py
35 1.238317 2 C s 11 1.037801 1 C px
Vector 104 Occ=0.000000D+00 E= 3.157397D+00
MO Center= -3.1D-02, -8.8D-03, 3.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.154021 1 C s 53 1.802822 2 C dxx
72 1.768780 3 C s 119 -1.697904 7 H s
43 -1.551805 2 C s 35 1.464970 2 C s
109 -1.315201 6 H s 85 -1.301967 3 C dyy
40 1.256566 2 C px 64 -1.196916 3 C s
Vector 105 Occ=0.000000D+00 E= 3.172665D+00
MO Center= 3.2D-01, -3.0D-01, 7.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.312259 6 H s 13 -1.385470 1 C pz
26 1.330840 1 C dxz 10 -1.040235 1 C s
80 0.980310 3 C dyz 43 -0.946194 2 C s
72 0.788104 3 C s 78 0.786799 3 C dxz
9 -0.742192 1 C pz 49 0.741874 2 C dxz
Vector 106 Occ=0.000000D+00 E= 3.195545D+00
MO Center= 2.1D-01, 6.7D-03, 3.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.844722 3 C s 10 2.511815 1 C s
119 -2.362176 7 H s 64 -2.152784 3 C s
40 1.779604 2 C px 139 1.656044 9 H s
69 -1.608651 3 C px 99 -1.576888 5 H s
82 -1.358210 3 C dxx 41 1.342393 2 C py
Vector 107 Occ=0.000000D+00 E= 3.226940D+00
MO Center= -4.9D-01, 4.3D-02, -8.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.190957 3 C s 89 1.808168 4 H s
25 -1.307461 1 C dxy 43 -1.256045 2 C s
41 1.190708 2 C py 28 -1.154895 1 C dyz
14 1.131257 1 C s 39 -0.990134 2 C s
83 -0.957210 3 C dxy 69 -0.908279 3 C px
Vector 108 Occ=0.000000D+00 E= 3.286276D+00
MO Center= 3.0D-02, 3.1D-02, 3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.966546 3 C s 40 1.771565 2 C px
10 1.511056 1 C s 69 -1.489794 3 C px
119 -1.362079 7 H s 83 -1.323945 3 C dxy
41 1.193675 2 C py 43 -1.181866 2 C s
85 -0.928851 3 C dyy 64 -0.884375 3 C s
Vector 109 Occ=0.000000D+00 E= 3.381382D+00
MO Center= 4.2D-01, 2.8D-01, 2.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.131079 1 C s 39 -2.958665 2 C s
40 2.760182 2 C px 85 -1.939556 3 C dyy
129 1.732330 8 H s 120 -1.623462 7 H s
35 1.583680 2 C s 53 1.588373 2 C dxx
45 1.489275 2 C py 72 1.447221 3 C s
Vector 110 Occ=0.000000D+00 E= 3.403528D+00
MO Center= -6.4D-02, -1.5D-01, 1.9D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.443454 1 C s 72 4.593057 3 C s
40 3.755209 2 C px 43 -3.538434 2 C s
68 -2.770923 3 C s 11 2.490968 1 C px
6 -1.589227 1 C s 27 -1.546243 1 C dyy
70 -1.547579 3 C py 45 1.472756 2 C py
Vector 111 Occ=0.000000D+00 E= 3.429724D+00
MO Center= 4.7D-02, 5.4D-02, 1.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.163160 3 C s 72 -3.465056 3 C s
10 -2.950362 1 C s 43 2.023194 2 C s
44 2.007273 2 C px 41 1.830506 2 C py
11 -1.726586 1 C px 99 -1.702104 5 H s
6 1.613841 1 C s 29 1.552580 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.486365D+00
MO Center= -1.2D-01, -1.0D-01, -2.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.954204 9 H s 64 -1.942612 3 C s
65 -1.684521 3 C px 82 -1.604928 3 C dxx
25 1.596056 1 C dxy 145 -1.584469 9 H px
39 1.362235 2 C s 68 -1.301780 3 C s
41 -1.248741 2 C py 129 1.186878 8 H s
Vector 113 Occ=0.000000D+00 E= 3.520654D+00
MO Center= -2.7D-01, 1.4D-01, -4.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.062061 1 C pz 89 2.064545 4 H s
43 2.002540 2 C s 99 1.965153 5 H s
72 -1.891394 3 C s 129 -1.754090 8 H s
27 -1.625575 1 C dyy 9 1.592034 1 C pz
55 1.454460 2 C dxz 6 -1.371111 1 C s
Vector 114 Occ=0.000000D+00 E= 3.566554D+00
MO Center= -4.3D-01, 1.1D-01, -1.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.472763 4 H s 68 -2.210390 3 C s
39 1.932132 2 C s 9 1.695354 1 C pz
26 -1.628470 1 C dxz 8 1.563396 1 C py
109 -1.472901 6 H s 12 1.447871 1 C py
129 -1.382154 8 H s 64 1.336549 3 C s
Vector 115 Occ=0.000000D+00 E= 3.599387D+00
MO Center= -1.1D-01, -1.6D-02, 2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.912149 6 H s 43 -2.583083 2 C s
39 2.517246 2 C s 9 -2.196952 1 C pz
66 -1.823892 3 C py 129 -1.811343 8 H s
119 -1.713786 7 H s 13 -1.557615 1 C pz
99 -1.530452 5 H s 35 1.439756 2 C s
Vector 116 Occ=0.000000D+00 E= 3.623720D+00
MO Center= -5.8D-01, 2.8D-01, -5.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.190175 5 H s 8 -2.584288 1 C py
28 2.430455 1 C dyz 12 -2.333653 1 C py
89 -2.125280 4 H s 14 2.107252 1 C s
39 2.116690 2 C s 53 1.567753 2 C dxx
44 1.331316 2 C px 11 -1.206684 1 C px
Vector 117 Occ=0.000000D+00 E= 3.663907D+00
MO Center= -1.0D-01, 4.1D-03, -9.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.805426 8 H s 64 4.571189 3 C s
85 3.877163 3 C dyy 43 3.583360 2 C s
53 -3.449600 2 C dxx 39 -3.342927 2 C s
139 -3.158491 9 H s 82 2.981932 3 C dxx
119 2.986977 7 H s 14 -2.918494 1 C s
Vector 118 Occ=0.000000D+00 E= 3.675156D+00
MO Center= 4.2D-01, -1.1D-01, 5.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.617617 4 H s 64 -1.567561 3 C s
39 1.531533 2 C s 139 1.413073 9 H s
43 -1.254309 2 C s 82 -1.244300 3 C dxx
54 -1.085403 2 C dxy 86 1.039711 3 C dyz
51 -0.962729 2 C dyz 53 0.949680 2 C dxx
Vector 119 Occ=0.000000D+00 E= 3.739812D+00
MO Center= -2.9D-01, 1.8D-01, -8.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.189266 2 C dxy 119 -2.921444 7 H s
37 2.076206 2 C py 25 1.945154 1 C dxy
72 -1.355000 3 C s 12 1.284457 1 C py
43 1.261460 2 C s 56 1.241305 2 C dyy
83 -1.141350 3 C dxy 126 1.066575 7 H py
Vector 120 Occ=0.000000D+00 E= 3.778085D+00
MO Center= 1.6D-01, -7.8D-02, 2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.400292 2 C dxy 68 2.979922 3 C s
83 -2.882718 3 C dxy 14 2.761317 1 C s
41 2.617915 2 C py 139 2.425250 9 H s
44 2.321315 2 C px 70 2.198781 3 C py
39 -2.137652 2 C s 69 -1.917876 3 C px
Vector 121 Occ=0.000000D+00 E= 3.814519D+00
MO Center= -6.9D-01, 1.8D-01, -9.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.137419 7 H s 56 -2.947339 2 C dyy
43 -2.818697 2 C s 14 1.920412 1 C s
129 1.858226 8 H s 35 -1.743736 2 C s
72 1.722269 3 C s 39 1.654894 2 C s
6 -1.515456 1 C s 83 -1.391298 3 C dxy
Vector 122 Occ=0.000000D+00 E= 3.834186D+00
MO Center= -9.7D-02, -9.3D-02, -5.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.799957 9 H s 82 -3.391355 3 C dxx
119 -2.760423 7 H s 56 2.360320 2 C dyy
54 2.034109 2 C dxy 65 -1.973528 3 C px
64 -1.431558 3 C s 145 -1.356602 9 H px
6 1.106041 1 C s 85 1.017162 3 C dyy
Vector 123 Occ=0.000000D+00 E= 3.937154D+00
MO Center= 9.8D-01, -3.0D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.075866 2 C s 72 -0.888542 3 C s
134 -0.666337 8 H pz 124 -0.659078 7 H pz
144 -0.644514 9 H pz 14 -0.618097 1 C s
55 -0.574793 2 C dxz 137 0.572298 8 H pz
127 0.550822 7 H pz 86 0.522692 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.958760D+00
MO Center= 4.8D-01, -1.7D-01, 3.5D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.431844 3 C s 10 -1.289337 1 C s
14 -1.254246 1 C s 56 0.922403 2 C dyy
6 0.874152 1 C s 65 0.788938 3 C px
39 -0.769566 2 C s 53 -0.773360 2 C dxx
143 -0.741332 9 H py 72 0.686184 3 C s
Vector 125 Occ=0.000000D+00 E= 3.967470D+00
MO Center= -8.2D-01, -1.7D-01, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.818358 2 C s 68 -1.059181 3 C s
72 -0.972202 3 C s 14 -0.760612 1 C s
26 0.698481 1 C dxz 112 0.651873 6 H px
39 0.639829 2 C s 92 -0.635838 4 H px
83 0.590157 3 C dxy 119 0.506890 7 H s
Vector 126 Occ=0.000000D+00 E= 3.997552D+00
MO Center= 9.9D-01, -8.1D-01, 1.7D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.961888 3 C dxz 78 -0.862867 3 C dxz
144 0.767837 9 H pz 147 -0.680156 9 H pz
134 -0.606186 8 H pz 137 0.568730 8 H pz
68 -0.561811 3 C s 86 0.561946 3 C dyz
80 -0.523133 3 C dyz 54 -0.470673 2 C dxy
Vector 127 Occ=0.000000D+00 E= 4.007091D+00
MO Center= 5.9D-01, 1.8D-01, 1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -1.172456 3 C s 43 1.097589 2 C s
124 -0.850438 7 H pz 127 0.743305 7 H pz
57 -0.641422 2 C dyz 51 0.623819 2 C dyz
134 0.581357 8 H pz 45 -0.527235 2 C py
137 -0.462883 8 H pz 42 -0.405813 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.046042D+00
MO Center= -6.6D-01, 2.6D-01, -1.2D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.709165 1 C s 39 -2.948207 2 C s
72 -2.819084 3 C s 68 1.916772 3 C s
119 1.402320 7 H s 11 -1.373257 1 C px
36 -1.355732 2 C px 7 -1.268073 1 C px
27 1.229031 1 C dyy 129 -1.213691 8 H s
Vector 129 Occ=0.000000D+00 E= 4.055900D+00
MO Center= -6.3D-01, 4.1D-01, -2.6D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.874235 2 C s 72 -3.807034 3 C s
54 2.022028 2 C dxy 45 -1.896842 2 C py
10 -1.537519 1 C s 40 -1.446383 2 C px
82 -1.373243 3 C dxx 139 1.277749 9 H s
14 -1.041396 1 C s 73 0.958394 3 C px
Vector 130 Occ=0.000000D+00 E= 4.114959D+00
MO Center= -1.2D+00, 5.4D-01, -4.2D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.181283 1 C s 13 -0.983150 1 C pz
43 -0.957753 2 C s 119 0.819971 7 H s
56 -0.771056 2 C dyy 64 0.718678 3 C s
104 -0.709184 5 H pz 35 -0.659833 2 C s
107 0.616969 5 H pz 106 0.568683 5 H py
Vector 131 Occ=0.000000D+00 E= 4.129635D+00
MO Center= -6.0D-01, -2.2D-01, 4.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.138267 2 C s 10 -1.269728 1 C s
68 -1.215526 3 C s 56 -1.066874 2 C dyy
35 -1.057238 2 C s 40 -1.010437 2 C px
64 0.963706 3 C s 43 -0.832795 2 C s
69 0.798133 3 C px 119 0.746077 7 H s
Vector 132 Occ=0.000000D+00 E= 4.158450D+00
MO Center= -9.1D-02, 5.7D-02, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.780410 2 C s 119 2.418388 7 H s
56 -2.336357 2 C dyy 10 -1.876775 1 C s
54 -1.682069 2 C dxy 35 -1.414664 2 C s
40 -1.379317 2 C px 82 1.254374 3 C dxx
14 1.223599 1 C s 43 -1.186920 2 C s
Vector 133 Occ=0.000000D+00 E= 4.191250D+00
MO Center= -6.7D-01, 3.9D-01, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.206697 1 C s 68 -2.657265 3 C s
40 1.796318 2 C px 11 1.610096 1 C px
72 1.261745 3 C s 41 -1.179741 2 C py
70 -1.129115 3 C py 7 -0.756037 1 C px
95 -0.744312 4 H px 92 0.677609 4 H px
Vector 134 Occ=0.000000D+00 E= 4.241485D+00
MO Center= 2.5D-01, 1.6D-01, 4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.850948 3 C s 39 -5.226061 2 C s
41 2.501820 2 C py 72 -2.487908 3 C s
64 -2.321245 3 C s 43 2.265443 2 C s
53 2.167318 2 C dxx 35 2.122318 2 C s
85 -2.010103 3 C dyy 70 1.929480 3 C py
Vector 135 Occ=0.000000D+00 E= 4.435876D+00
MO Center= 1.8D-02, 1.8D-02, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.286551 2 C s 139 2.773164 9 H s
14 2.577476 1 C s 68 -2.389427 3 C s
43 -2.252803 2 C s 82 -2.082008 3 C dxx
119 -2.009413 7 H s 129 1.730008 8 H s
54 1.396232 2 C dxy 145 -1.248015 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641427D+00
MO Center= 7.2D-01, -3.5D-01, 9.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.272903 1 C s 43 -3.812874 2 C s
129 -2.390361 8 H s 68 2.167161 3 C s
53 -1.932618 2 C dxx 85 1.929954 3 C dyy
44 1.885788 2 C px 35 -1.806858 2 C s
139 -1.717618 9 H s 6 1.577868 1 C s
Vector 137 Occ=0.000000D+00 E= 4.906587D+00
MO Center= 5.8D-02, 3.4D-01, 9.8D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.109783 2 C dxx 6 2.000009 1 C s
139 -1.807716 9 H s 10 -1.738023 1 C s
7 1.658960 1 C px 24 1.629862 1 C dxx
36 1.461362 2 C px 64 1.369246 3 C s
82 1.352585 3 C dxx 35 -1.281483 2 C s
Vector 138 Occ=0.000000D+00 E= 5.061025D+00
MO Center= -3.9D-02, -5.4D-01, -8.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.648143 2 C px 14 1.545841 1 C s
73 -1.289840 3 C px 43 -1.054115 2 C s
130 -1.058716 8 H s 66 0.990217 3 C py
140 0.886797 9 H s 74 -0.842840 3 C py
8 -0.813248 1 C py 121 -0.783966 7 H s
Vector 139 Occ=0.000000D+00 E= 5.079658D+00
MO Center= -1.4D+00, 5.8D-01, 6.7D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.479052 3 C s 43 2.464923 2 C s
9 -1.473253 1 C pz 20 1.030053 1 C dxz
109 0.990719 6 H s 99 -0.957467 5 H s
114 -0.879097 6 H pz 45 -0.772300 2 C py
119 0.724931 7 H s 39 -0.715289 2 C s
Vector 140 Occ=0.000000D+00 E= 5.149843D+00
MO Center= -5.1D-01, -1.7D-01, -1.9D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.868907 2 C dxy 119 -2.245167 7 H s
66 1.546641 3 C py 43 -1.480680 2 C s
139 1.366826 9 H s 82 -1.349570 3 C dxx
8 1.319603 1 C py 37 1.235933 2 C py
56 1.165087 2 C dyy 14 1.115353 1 C s
Vector 141 Occ=0.000000D+00 E= 5.191973D+00
MO Center= 9.2D-01, -2.8D-03, 9.0D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.275377 2 C py 66 1.966707 3 C py
83 -1.878687 3 C dxy 43 -1.824057 2 C s
65 -1.807896 3 C px 35 -1.576653 2 C s
56 -1.422322 2 C dyy 39 1.360098 2 C s
48 1.278599 2 C dxy 64 1.212810 3 C s
Vector 142 Occ=0.000000D+00 E= 8.651266D+00
MO Center= 6.9D-01, -2.1D-01, 8.5D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.340243 3 C s 39 4.643656 2 C s
35 4.480586 2 C s 43 -4.490870 2 C s
68 3.454913 3 C s 14 2.772176 1 C s
76 -2.285055 3 C dxx 79 -2.257968 3 C dyy
81 -2.263514 3 C dzz 47 -2.229046 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811080D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.023181 1 C s 6 6.629457 1 C s
21 -3.158123 1 C dyy 23 -3.169209 1 C dzz
18 -3.126378 1 C dxx 27 -2.503844 1 C dyy
29 -2.417549 1 C dzz 24 -2.393103 1 C dxx
43 -2.309024 2 C s 2 -1.792668 1 C s
Vector 144 Occ=0.000000D+00 E= 8.950392D+00
MO Center= 6.2D-01, -1.6D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.779866 2 C s 68 -5.911550 3 C s
35 4.387043 2 C s 64 -4.288793 3 C s
72 3.381713 3 C s 43 -3.364084 2 C s
10 -2.372139 1 C s 50 -2.307361 2 C dyy
52 -2.296364 2 C dzz 47 -2.262365 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.462921D+01
MO Center= 6.7D-01, -2.5D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.264177 2 C s 39 5.005806 2 C s
64 4.978843 3 C s 68 4.660208 3 C s
35 3.516172 2 C s 14 3.287974 1 C s
60 -3.286297 3 C s 31 -2.875659 2 C s
53 -2.013865 2 C dxx 56 -1.989655 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531087D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.562378 1 C s 6 5.782403 1 C s
2 -4.437092 1 C s 39 -2.865564 2 C s
27 -2.790795 1 C dyy 23 -2.722437 1 C dzz
21 -2.704686 1 C dyy 18 -2.666771 1 C dxx
24 -2.631300 1 C dxx 29 -2.601965 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.562102D+01
MO Center= 6.4D-01, -1.4D-01, 7.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.079164 2 C s 68 -6.872745 3 C s
43 -4.991333 2 C s 72 4.530889 3 C s
35 4.181538 2 C s 64 -3.757940 3 C s
31 -3.383374 2 C s 60 3.057751 3 C s
53 -2.455007 2 C dxx 58 -2.297331 2 C dzz
center of mass
--------------
x = 0.05154338 y = -0.00293859 z = 0.00588792
moments of inertia (a.u.)
------------------
69.529289126504 59.609677590658 -19.477369465091
59.609677590658 165.291885057556 9.868345613874
-19.477369465091 9.868345613874 218.185919940550
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.140224 -0.070112 -0.070112 0.000000
1 0 1 0 0.077349 0.038674 0.038674 -0.000000
1 0 0 1 -0.006847 -0.003424 -0.003424 0.000000
2 2 0 0 -14.611003 -58.012908 -58.012908 101.414814
2 1 1 0 0.043201 17.800119 17.800119 -35.557037
2 1 0 1 0.186427 -6.036235 -6.036235 12.258896
2 0 2 0 -14.282446 -28.823731 -28.823731 43.365015
2 0 1 1 -0.148700 3.030235 3.030235 -6.209169
2 0 0 2 -16.329681 -11.813223 -11.813223 7.296765
Task times cpu: 17.3s wall: 18.2s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17400154 0.38158204 -0.14269321
2 C 6.0000 0.31640346 0.35162104 0.00650879
3 C 6.0000 1.05024946 -0.74452196 0.15810979
4 H 1.0000 -1.53013254 -0.46941696 -0.72770821
5 H 1.0000 -1.49310354 1.28186004 -0.67422321
6 H 1.0000 -1.67345054 0.36476904 0.82568379
7 H 1.0000 0.81588046 1.31579904 -0.00430821
8 H 1.0000 0.60046646 -1.72990596 0.17741079
9 H 1.0000 2.12443146 -0.69519196 0.27159279
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8581121113
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22838
12 Bend 2 1 5 110.81270
13 Bend 2 1 6 111.53985
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62060
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12108
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -36.58220
24 Torsion 3 2 1 5 -155.00214
25 Torsion 3 2 1 6 84.48322
26 Torsion 4 1 2 7 143.97583
27 Torsion 5 1 2 7 25.55590
28 Torsion 6 1 2 7 -94.95874
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17400154 0.38158204 -0.14269321
C 0.31640346 0.35162104 0.00650879
C 1.05024946 -0.74452196 0.15810979
H -1.53013254 -0.46941696 -0.72770821
H -1.49310354 1.28186004 -0.67422321
H -1.67345054 0.36476904 0.82568379
H 0.81588046 1.31579904 -0.00430821
H 0.60046646 -1.72990596 0.17741079
H 2.12443146 -0.69519196 0.27159279
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 976.9
Time prior to 1st pass: 976.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9493824948 -1.89D+02 3.89D-04 8.12D-03 981.3
d= 0,ls=0.0,diis 2 -117.9509076851 -1.53D-03 5.61D-05 5.51D-05 985.5
d= 0,ls=0.0,diis 3 -117.9509235011 -1.58D-05 1.24D-05 3.27D-06 989.9
d= 0,ls=0.0,diis 4 -117.9509234252 7.58D-08 6.68D-06 4.03D-06 994.1
Total DFT energy = -117.950923425238
One electron energy = -297.135291302971
Coulomb energy = 126.835773789604
Exchange-Corr. energy = -18.509518023184
Nuclear repulsion energy = 70.858112111313
Numeric. integr. density = 23.999998614878
Total iterative time = 17.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017857D+01
MO Center= 3.2D-01, 3.5D-01, 6.6D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564825 2 C s 31 0.452879 2 C s
39 0.068745 2 C s 43 -0.049145 2 C s
35 0.030089 2 C s 72 0.026157 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016875D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452972 1 C s
10 0.058347 1 C s 6 0.035390 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016277D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564843 3 C s 60 0.452948 3 C s
68 0.058481 3 C s 64 0.036549 3 C s
Vector 4 Occ=2.000000D+00 E=-7.908098D-01
MO Center= 8.1D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343977 2 C s 64 0.256641 3 C s
6 0.253485 1 C s 39 0.137596 2 C s
31 -0.128661 2 C s 68 0.097995 3 C s
60 -0.096734 3 C s 2 -0.093419 1 C s
30 -0.086645 2 C s 10 0.082051 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895594D-01
MO Center= -2.6D-01, 7.3D-03, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341385 1 C s 64 -0.307589 3 C s
10 0.149808 1 C s 2 -0.126100 1 C s
68 -0.116340 3 C s 36 -0.111819 2 C px
60 0.110533 3 C s 99 0.086358 5 H s
1 -0.084135 1 C s 32 -0.080095 2 C px
Vector 6 Occ=2.000000D+00 E=-5.573341D-01
MO Center= 3.8D-01, -7.6D-02, 4.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301236 2 C s 64 -0.232949 3 C s
119 0.139115 7 H s 39 0.133815 2 C s
6 -0.129847 1 C s 129 -0.116438 8 H s
66 0.115362 3 C py 118 0.114345 7 H s
68 -0.110007 3 C s 31 -0.101802 2 C s
Vector 7 Occ=2.000000D+00 E=-4.704693D-01
MO Center= 4.9D-01, -3.1D-02, 2.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206399 3 C px 139 0.173797 9 H s
37 0.161658 2 C py 61 0.152235 3 C px
138 0.125740 9 H s 119 0.122808 7 H s
8 0.121159 1 C py 33 0.119369 2 C py
99 0.111871 5 H s 69 0.097980 3 C px
Vector 8 Occ=2.000000D+00 E=-4.274220D-01
MO Center= 4.6D-03, -3.2D-01, 2.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224142 3 C py 129 -0.180985 8 H s
36 0.169627 2 C px 62 0.164627 3 C py
7 -0.159372 1 C px 128 -0.124315 8 H s
37 -0.121799 2 C py 32 0.119221 2 C px
70 0.114278 3 C py 3 -0.109670 1 C px
Vector 9 Occ=2.000000D+00 E=-4.200893D-01
MO Center= -1.2D+00, 2.9D-01, 2.1D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274865 1 C pz 109 0.213328 6 H s
5 0.196438 1 C pz 13 0.166035 1 C pz
108 0.150958 6 H s 89 -0.148951 4 H s
88 -0.103791 4 H s 38 0.100628 2 C pz
99 -0.092427 5 H s 110 0.090421 6 H s
Vector 10 Occ=2.000000D+00 E=-3.745473D-01
MO Center= -5.1D-01, 2.7D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.224000 1 C py 99 0.201649 5 H s
4 0.160307 1 C py 65 -0.157679 3 C px
12 0.150348 1 C py 98 0.144665 5 H s
89 -0.136704 4 H s 139 -0.122985 9 H s
37 -0.118985 2 C py 61 -0.115474 3 C px
Vector 11 Occ=2.000000D+00 E=-3.483909D-01
MO Center= 3.0D-01, -8.5D-03, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.183053 7 H s 7 0.172330 1 C px
36 -0.163441 2 C px 129 -0.142956 8 H s
37 -0.134461 2 C py 118 -0.133482 7 H s
139 0.131751 9 H s 3 0.119104 1 C px
66 0.113588 3 C py 32 -0.112378 2 C px
Vector 12 Occ=2.000000D+00 E=-2.623530D-01
MO Center= 5.3D-01, -2.0D-01, 9.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275038 3 C pz 38 0.253741 2 C pz
71 0.235793 3 C pz 42 0.214149 2 C pz
63 0.183119 3 C pz 34 0.168041 2 C pz
109 -0.103140 6 H s 110 -0.091823 6 H s
9 -0.081407 1 C pz 108 -0.068102 6 H s
Vector 13 Occ=0.000000D+00 E=-4.761345D-03
MO Center= 4.0D-02, -2.9D-03, 4.7D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.165272 1 C s 43 -1.824209 2 C s
111 -1.165247 6 H s 44 1.039320 2 C px
72 0.968878 3 C s 121 -0.781993 7 H s
131 -0.655969 8 H s 46 0.647914 2 C pz
101 -0.584424 5 H s 75 -0.565174 3 C pz
Vector 14 Occ=0.000000D+00 E=-4.384086D-03
MO Center= -2.0D-01, 1.2D-01, -4.5D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.434452 1 C s 43 -3.310358 2 C s
72 2.550677 3 C s 44 1.356278 2 C px
121 -1.294363 7 H s 91 -1.180971 4 H s
45 1.128821 2 C py 101 -0.898774 5 H s
131 -0.878921 8 H s 73 -0.594587 3 C px
Vector 15 Occ=0.000000D+00 E= 1.531701D-02
MO Center= 5.1D-01, 4.3D-01, -1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.217855 1 C s 121 2.503173 7 H s
72 -2.350219 3 C s 141 1.681155 9 H s
91 -1.388136 4 H s 43 -1.341681 2 C s
45 -1.280343 2 C py 111 -0.985945 6 H s
101 -0.601468 5 H s 131 -0.569984 8 H s
Vector 16 Occ=0.000000D+00 E= 1.738358D-02
MO Center= 4.9D-01, -7.6D-01, -4.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.764555 3 C s 131 -2.375456 8 H s
43 -2.214321 2 C s 101 1.621601 5 H s
141 -1.404442 9 H s 121 1.223782 7 H s
74 -0.524017 3 C py 15 0.491108 1 C px
16 -0.362044 1 C py 44 0.357038 2 C px
Vector 17 Occ=0.000000D+00 E= 3.658370D-02
MO Center= -1.5D+00, 6.0D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.258078 2 C s 72 -5.502132 3 C s
111 -4.094285 6 H s 101 2.555602 5 H s
45 -1.750031 2 C py 91 1.756709 4 H s
17 1.714685 1 C pz 73 1.631644 3 C px
14 -1.434009 1 C s 131 0.838144 8 H s
Vector 18 Occ=0.000000D+00 E= 4.558038D-02
MO Center= 8.6D-01, -2.9D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.982055 9 H s 43 5.158562 2 C s
131 -4.970876 8 H s 121 -4.903472 7 H s
73 -3.572868 3 C px 44 3.368630 2 C px
74 -3.026990 3 C py 72 -2.620860 3 C s
45 1.928237 2 C py 101 1.381003 5 H s
Vector 19 Occ=0.000000D+00 E= 5.403162D-02
MO Center= -8.3D-01, -4.7D-01, -8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -4.246318 4 H s 43 3.982259 2 C s
101 3.671895 5 H s 131 3.348020 8 H s
72 -2.626295 3 C s 73 1.782363 3 C px
14 -1.642794 1 C s 16 -1.582760 1 C py
141 -1.572416 9 H s 44 -1.231612 2 C px
Vector 20 Occ=0.000000D+00 E= 7.990408D-02
MO Center= -7.2D-01, -8.0D-02, -7.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.712734 1 C s 15 3.107850 1 C px
44 2.863174 2 C px 72 -2.781448 3 C s
111 2.388691 6 H s 131 -1.907565 8 H s
74 -1.707231 3 C py 121 -1.681825 7 H s
17 -1.420296 1 C pz 45 -1.334536 2 C py
Vector 21 Occ=0.000000D+00 E= 8.772518D-02
MO Center= 2.0D-01, -2.0D-01, 3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.339352 2 C s 72 -9.084561 3 C s
14 -4.263304 1 C s 45 -4.190268 2 C py
91 2.764055 4 H s 16 2.531358 1 C py
121 2.360132 7 H s 73 1.991325 3 C px
74 -1.875631 3 C py 101 -1.533696 5 H s
Vector 22 Occ=0.000000D+00 E= 8.959733D-02
MO Center= 1.8D-01, -2.2D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.286052 2 C s 72 -15.975424 3 C s
14 -13.588679 1 C s 45 -7.465421 2 C py
121 6.186151 7 H s 73 5.334244 3 C px
15 -4.220108 1 C px 44 -4.237181 2 C px
141 -3.112935 9 H s 101 -2.688850 5 H s
Vector 23 Occ=0.000000D+00 E= 1.053887D-01
MO Center= -4.6D-01, 1.0D+00, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.095581 2 C s 14 -11.518541 1 C s
72 -7.870602 3 C s 45 -3.886192 2 C py
73 3.568125 3 C px 91 -3.196488 4 H s
141 -3.209567 9 H s 15 -3.021155 1 C px
131 2.849676 8 H s 44 -2.824736 2 C px
Vector 24 Occ=0.000000D+00 E= 1.149104D-01
MO Center= 2.0D-01, 1.8D-01, -2.0D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.948291 1 C s 43 -7.695051 2 C s
44 5.890817 2 C px 72 -4.480152 3 C s
16 2.945708 1 C py 73 -2.627019 3 C px
45 -2.583903 2 C py 15 1.895978 1 C px
46 1.637647 2 C pz 141 1.613116 9 H s
Vector 25 Occ=0.000000D+00 E= 1.231161D-01
MO Center= -8.3D-01, 4.6D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.125102 1 C s 101 -3.380164 5 H s
91 -3.056962 4 H s 44 2.819187 2 C px
72 2.670777 3 C s 141 -2.558825 9 H s
111 -2.201575 6 H s 39 -1.354762 2 C s
74 -1.256646 3 C py 68 -1.172820 3 C s
Vector 26 Occ=0.000000D+00 E= 1.373845D-01
MO Center= 3.8D-01, 5.4D-01, -8.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.553595 1 C s 121 6.047099 7 H s
72 -5.603633 3 C s 45 -4.278108 2 C py
43 -3.249669 2 C s 91 -2.984473 4 H s
131 -2.077725 8 H s 141 2.006884 9 H s
74 -1.816540 3 C py 39 1.562302 2 C s
Vector 27 Occ=0.000000D+00 E= 1.385977D-01
MO Center= 2.8D-01, -1.4D-01, 1.1D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.978128 1 C s 72 -14.055010 3 C s
44 11.538119 2 C px 15 6.811739 1 C px
74 -6.693710 3 C py 43 -3.902271 2 C s
46 3.889247 2 C pz 131 -3.678314 8 H s
111 3.529538 6 H s 121 -2.512616 7 H s
Vector 28 Occ=0.000000D+00 E= 1.413239D-01
MO Center= 3.5D-01, -4.3D-01, -2.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.241442 3 C s 14 10.753990 1 C s
44 4.642117 2 C px 101 -4.407682 5 H s
141 3.922394 9 H s 131 2.733894 8 H s
111 2.581074 6 H s 17 -2.299789 1 C pz
73 -2.307066 3 C px 16 2.211201 1 C py
Vector 29 Occ=0.000000D+00 E= 1.457040D-01
MO Center= 5.0D-01, -8.4D-01, 2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.236685 1 C s 72 -14.827294 3 C s
44 14.099042 2 C px 74 -8.498134 3 C py
131 -7.391609 8 H s 15 6.179111 1 C px
45 -5.252309 2 C py 91 5.086039 4 H s
16 3.519870 1 C py 75 2.355860 3 C pz
Vector 30 Occ=0.000000D+00 E= 1.592404D-01
MO Center= 7.1D-01, -3.5D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.402999 3 C s 73 -11.106395 3 C px
14 -10.568891 1 C s 45 10.050445 2 C py
141 9.656494 9 H s 131 -7.968211 8 H s
121 -7.514460 7 H s 15 -3.253179 1 C px
111 3.043983 6 H s 74 -2.591211 3 C py
Vector 31 Occ=0.000000D+00 E= 1.663866D-01
MO Center= 3.7D-02, 8.8D-02, 4.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -40.959848 3 C s 43 37.528518 2 C s
44 10.634458 2 C px 74 -9.819410 3 C py
45 -8.075592 2 C py 111 -5.278727 6 H s
14 5.109017 1 C s 17 4.330735 1 C pz
101 4.153605 5 H s 73 3.382004 3 C px
Vector 32 Occ=0.000000D+00 E= 1.816381D-01
MO Center= -9.5D-01, 2.7D-01, -7.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.694964 3 C s 43 -7.164562 2 C s
45 6.884940 2 C py 91 -5.051850 4 H s
121 -4.667551 7 H s 74 3.834782 3 C py
131 3.289255 8 H s 101 3.044611 5 H s
16 -2.977558 1 C py 100 -2.196510 5 H s
Vector 33 Occ=0.000000D+00 E= 2.066452D-01
MO Center= -1.7D-01, -2.9D-01, -5.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.524059 3 C s 14 -16.732317 1 C s
44 -11.550607 2 C px 45 8.221304 2 C py
74 7.398323 3 C py 43 -7.194162 2 C s
15 -5.162562 1 C px 68 -3.272028 3 C s
130 2.739255 8 H s 73 -2.294764 3 C px
Vector 34 Occ=0.000000D+00 E= 2.145693D-01
MO Center= 4.5D-01, 2.2D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.971016 2 C s 14 -23.268853 1 C s
72 -15.051192 3 C s 44 -6.653126 2 C px
15 -6.492696 1 C px 45 -6.466115 2 C py
121 3.681419 7 H s 140 3.468248 9 H s
39 -3.309517 2 C s 141 2.970228 9 H s
Vector 35 Occ=0.000000D+00 E= 2.179495D-01
MO Center= -1.3D-01, 1.2D-01, 3.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 58.405788 2 C s 72 -42.585570 3 C s
14 -22.461089 1 C s 45 -12.700421 2 C py
73 9.008461 3 C px 15 -5.859263 1 C px
74 -5.114207 3 C py 44 -4.381645 2 C px
121 4.400356 7 H s 131 3.082593 8 H s
Vector 36 Occ=0.000000D+00 E= 2.571904D-01
MO Center= -4.9D-01, 2.2D-01, 4.1D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.249986 1 C s 44 15.624165 2 C px
43 -13.304739 2 C s 72 -8.206554 3 C s
15 7.743557 1 C px 74 -6.283530 3 C py
121 -6.012019 7 H s 73 -5.555223 3 C px
131 -5.482138 8 H s 141 4.817492 9 H s
Vector 37 Occ=0.000000D+00 E= 2.887180D-01
MO Center= -9.9D-01, 3.2D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.111839 1 C s 43 -11.238508 2 C s
10 8.155555 1 C s 73 6.887336 3 C px
45 -6.305230 2 C py 39 -5.997479 2 C s
121 5.645297 7 H s 141 -5.113511 9 H s
110 -5.019114 6 H s 72 -4.814386 3 C s
Vector 38 Occ=0.000000D+00 E= 3.467360D-01
MO Center= 2.7D-01, -1.5D-01, 2.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.002873 1 C s 43 -14.421184 2 C s
44 14.064144 2 C px 73 -11.909050 3 C px
45 9.001771 2 C py 131 -7.626434 8 H s
121 -7.012925 7 H s 74 -6.915521 3 C py
141 6.943639 9 H s 72 6.798444 3 C s
Vector 39 Occ=0.000000D+00 E= 3.624519D-01
MO Center= 4.3D-01, -5.2D-01, 2.3D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.569909 3 C s 68 -9.226415 3 C s
39 7.953488 2 C s 43 -6.721380 2 C s
14 -6.519391 1 C s 44 -6.313685 2 C px
74 5.019249 3 C py 41 -4.375582 2 C py
70 -3.966977 3 C py 45 3.445535 2 C py
Vector 40 Occ=0.000000D+00 E= 4.093902D-01
MO Center= 4.9D-02, 2.2D-01, -1.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.923381 2 C s 72 -9.607101 3 C s
45 -6.100643 2 C py 68 -5.931186 3 C s
14 -3.526995 1 C s 121 3.266217 7 H s
73 3.016371 3 C px 64 2.402500 3 C s
90 -1.991932 4 H s 141 -1.883831 9 H s
Vector 41 Occ=0.000000D+00 E= 4.303293D-01
MO Center= -2.1D-01, -6.1D-04, -1.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.065288 2 C s 14 -9.413584 1 C s
39 -5.715708 2 C s 73 -4.065633 3 C px
10 -3.843380 1 C s 141 3.667762 9 H s
35 2.646300 2 C s 130 -2.470610 8 H s
72 -2.303970 3 C s 74 -2.289600 3 C py
Vector 42 Occ=0.000000D+00 E= 4.381848D-01
MO Center= 6.9D-02, 1.9D-01, 3.7D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.613291 3 C s 43 -9.046385 2 C s
10 5.685798 1 C s 45 4.512441 2 C py
14 4.442245 1 C s 74 3.403439 3 C py
39 -3.140822 2 C s 121 -2.970091 7 H s
120 -2.682717 7 H s 100 -2.638225 5 H s
Vector 43 Occ=0.000000D+00 E= 4.595011D-01
MO Center= -1.0D+00, 4.5D-01, -1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.426548 2 C s 72 -9.833050 3 C s
45 -5.205983 2 C py 68 -4.036909 3 C s
17 3.359658 1 C pz 91 3.160579 4 H s
74 -3.093225 3 C py 44 2.752352 2 C px
16 2.522221 1 C py 111 -2.334403 6 H s
Vector 44 Occ=0.000000D+00 E= 4.789964D-01
MO Center= -2.9D-01, 1.6D-02, 1.0D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.395793 2 C s 72 -3.703971 3 C s
39 -3.292028 2 C s 73 2.677707 3 C px
16 -2.580321 1 C py 101 2.236318 5 H s
141 -1.915389 9 H s 74 -1.738569 3 C py
17 1.505883 1 C pz 68 -1.326681 3 C s
Vector 45 Occ=0.000000D+00 E= 5.003782D-01
MO Center= 3.7D-01, -4.1D-01, 1.9D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.913317 3 C s 43 -20.580975 2 C s
45 7.613159 2 C py 10 6.674299 1 C s
14 5.477248 1 C s 121 -2.747478 7 H s
73 -2.652958 3 C px 140 -2.538848 9 H s
39 -2.259067 2 C s 74 2.036352 3 C py
Vector 46 Occ=0.000000D+00 E= 5.238159D-01
MO Center= -4.0D-02, -2.3D-02, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.915438 1 C s 43 -8.356575 2 C s
14 6.774175 1 C s 39 -4.319819 2 C s
6 -3.673171 1 C s 120 3.248585 7 H s
130 -2.706029 8 H s 110 -2.307591 6 H s
45 -2.290530 2 C py 27 -2.113500 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.299164D-01
MO Center= 5.4D-01, 1.1D-01, 1.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.810061 2 C s 72 -5.691715 3 C s
14 -2.053973 1 C s 13 1.641504 1 C pz
68 1.592569 3 C s 100 1.447618 5 H s
73 1.255963 3 C px 110 -1.141512 6 H s
120 -1.092301 7 H s 10 -1.015113 1 C s
Vector 48 Occ=0.000000D+00 E= 5.403416D-01
MO Center= 4.7D-01, -7.1D-01, 1.3D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.514051 3 C s 68 11.446430 3 C s
39 -7.321627 2 C s 43 7.301809 2 C s
10 6.223938 1 C s 64 -4.040054 3 C s
14 3.576876 1 C s 44 3.070180 2 C px
35 2.796444 2 C s 85 -2.265212 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.501697D-01
MO Center= -5.9D-01, 2.1D-01, 1.4D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.687755 1 C s 43 4.860120 2 C s
68 -4.652984 3 C s 6 -3.449511 1 C s
72 -3.189003 3 C s 140 2.735578 9 H s
110 -2.468116 6 H s 24 -2.137162 1 C dxx
100 -2.113014 5 H s 39 -2.073741 2 C s
Vector 50 Occ=0.000000D+00 E= 5.599094D-01
MO Center= 4.2D-01, 4.5D-01, 2.6D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.169572 2 C s 39 -8.350658 2 C s
14 -6.840558 1 C s 72 -5.759277 3 C s
10 -3.501105 1 C s 120 2.769072 7 H s
44 -2.462522 2 C px 73 2.442301 3 C px
131 2.422070 8 H s 15 -2.089347 1 C px
Vector 51 Occ=0.000000D+00 E= 5.686958D-01
MO Center= -4.9D-01, 3.0D-01, -4.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.565648 1 C s 68 7.800149 3 C s
72 -5.806614 3 C s 44 5.575652 2 C px
100 -3.181822 5 H s 101 3.093599 5 H s
39 -2.911900 2 C s 12 2.887222 1 C py
121 -2.328945 7 H s 15 2.220766 1 C px
Vector 52 Occ=0.000000D+00 E= 5.770710D-01
MO Center= -9.8D-01, -2.8D-01, -4.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.538301 2 C s 72 -8.438822 3 C s
10 -6.844861 1 C s 14 -4.510106 1 C s
90 3.716841 4 H s 13 3.028429 1 C pz
91 -2.849869 4 H s 45 -2.680824 2 C py
68 2.522508 3 C s 39 -2.475279 2 C s
Vector 53 Occ=0.000000D+00 E= 5.988260D-01
MO Center= -1.5D-01, 3.5D-02, 3.7D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.916589 2 C s 39 -12.175748 2 C s
72 -10.167792 3 C s 14 -7.468934 1 C s
10 6.792325 1 C s 44 -4.574438 2 C px
15 -3.632286 1 C px 45 -3.354551 2 C py
11 3.169541 1 C px 68 3.095012 3 C s
Vector 54 Occ=0.000000D+00 E= 6.025668D-01
MO Center= 3.6D-01, 7.7D-03, -2.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.571567 2 C s 39 -8.390762 2 C s
72 -6.281580 3 C s 10 5.799052 1 C s
45 -3.166312 2 C py 44 -3.054586 2 C px
14 -2.643862 1 C s 15 -2.314755 1 C px
121 2.185324 7 H s 11 2.081686 1 C px
Vector 55 Occ=0.000000D+00 E= 6.433327D-01
MO Center= 3.7D-01, -2.1D-01, 3.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.267118 1 C s 39 -5.278016 2 C s
43 3.893753 2 C s 72 -3.590670 3 C s
110 -2.482079 6 H s 6 -2.027298 1 C s
14 1.858841 1 C s 13 1.655990 1 C pz
35 1.597030 2 C s 40 1.515217 2 C px
Vector 56 Occ=0.000000D+00 E= 6.783766D-01
MO Center= 1.6D-01, 9.0D-02, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.366581 1 C s 43 -9.089903 2 C s
39 5.812593 2 C s 10 -5.558594 1 C s
72 2.461387 3 C s 44 2.287753 2 C px
15 1.922249 1 C px 6 1.585252 1 C s
11 -1.575082 1 C px 68 -1.532873 3 C s
Vector 57 Occ=0.000000D+00 E= 6.874754D-01
MO Center= 9.5D-01, -2.7D-01, 1.0D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.270455 1 C s 43 -10.458637 2 C s
44 10.182173 2 C px 73 -9.568498 3 C px
45 7.849514 2 C py 72 6.570691 3 C s
120 -6.240876 7 H s 130 -6.008096 8 H s
121 -5.606986 7 H s 141 5.050595 9 H s
Vector 58 Occ=0.000000D+00 E= 7.010806D-01
MO Center= -6.7D-01, 1.4D-01, 9.5D-03, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.926391 1 C s 43 -12.933627 2 C s
10 -6.738038 1 C s 44 6.703770 2 C px
15 4.760651 1 C px 39 4.378710 2 C s
40 -3.570315 2 C px 11 -3.396093 1 C px
72 -3.310542 3 C s 90 -2.962849 4 H s
Vector 59 Occ=0.000000D+00 E= 7.215678D-01
MO Center= 7.5D-01, -2.0D-01, 5.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.041828 3 C s 43 -19.430560 2 C s
68 -15.114559 3 C s 39 14.353709 2 C s
41 -6.264573 2 C py 70 -6.170277 3 C py
74 6.164295 3 C py 44 -5.778928 2 C px
45 5.777688 2 C py 40 5.032374 2 C px
Vector 60 Occ=0.000000D+00 E= 7.775018D-01
MO Center= 2.0D-01, -1.6D-01, -6.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.401054 2 C px 69 -3.272862 3 C px
39 -2.447188 2 C s 73 2.452283 3 C px
44 -2.325914 2 C px 141 -2.186408 9 H s
131 2.103112 8 H s 121 1.977325 7 H s
139 1.915615 9 H s 70 -1.891210 3 C py
Vector 61 Occ=0.000000D+00 E= 8.209402D-01
MO Center= -4.8D-01, 5.2D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.242591 1 C s 68 4.261533 3 C s
41 3.680712 2 C py 43 -3.374148 2 C s
72 -2.751091 3 C s 10 -2.721845 1 C s
45 -2.265515 2 C py 12 -1.777723 1 C py
119 -1.702910 7 H s 121 1.649455 7 H s
Vector 62 Occ=0.000000D+00 E= 8.773523D-01
MO Center= -7.8D-01, 1.4D-01, -1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.248129 2 C s 14 2.017531 1 C s
72 -1.833585 3 C s 69 -1.715932 3 C px
40 1.514932 2 C px 41 1.489813 2 C py
10 -1.234089 1 C s 70 -1.039721 3 C py
119 -0.914246 7 H s 6 0.891807 1 C s
Vector 63 Occ=0.000000D+00 E= 9.165324D-01
MO Center= 1.1D+00, -1.0D+00, 1.7D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.384572 3 C px 14 2.563574 1 C s
39 2.466883 2 C s 40 -1.995432 2 C px
70 1.920397 3 C py 44 1.822838 2 C px
43 -1.773198 2 C s 73 -1.720333 3 C px
139 -1.692658 9 H s 141 1.554760 9 H s
Vector 64 Occ=0.000000D+00 E= 9.378657D-01
MO Center= -7.6D-02, -2.1D-02, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.702375 2 C s 10 -8.567280 1 C s
40 -4.662982 2 C px 14 4.058047 1 C s
72 -3.971735 3 C s 41 -3.601621 2 C py
11 -3.274481 1 C px 69 2.884189 3 C px
68 -2.763282 3 C s 35 -2.441800 2 C s
Vector 65 Occ=0.000000D+00 E= 9.484817D-01
MO Center= -3.0D-01, 2.6D-01, 3.5D-04, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.230750 1 C s 68 -2.192764 3 C s
41 -1.763282 2 C py 42 1.545213 2 C pz
72 1.297120 3 C s 6 -1.064226 1 C s
27 -0.768588 1 C dyy 86 -0.751791 3 C dyz
40 0.656324 2 C px 71 -0.625347 3 C pz
Vector 66 Occ=0.000000D+00 E= 9.777429D-01
MO Center= 3.0D-01, 1.5D-01, 7.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.098872 1 C s 43 -2.942477 2 C s
40 -2.381035 2 C px 68 1.976851 3 C s
44 1.504489 2 C px 10 -1.387188 1 C s
99 1.289039 5 H s 28 1.234710 1 C dyz
11 -1.189507 1 C px 39 1.146755 2 C s
Vector 67 Occ=0.000000D+00 E= 1.012524D+00
MO Center= 7.4D-01, -6.9D-01, 9.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.463432 2 C s 10 -2.123587 1 C s
41 -1.972785 2 C py 71 1.442998 3 C pz
68 -1.331462 3 C s 137 -1.186647 8 H pz
12 1.067931 1 C py 35 -0.982996 2 C s
42 -0.947926 2 C pz 14 0.912492 1 C s
Vector 68 Occ=0.000000D+00 E= 1.033766D+00
MO Center= -1.4D-02, 5.5D-02, 4.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.910732 3 C s 43 -4.914196 2 C s
39 3.318088 2 C s 40 3.256357 2 C px
41 -3.264643 2 C py 68 -2.965433 3 C s
10 2.300437 1 C s 45 2.182972 2 C py
12 1.674216 1 C py 99 -1.509028 5 H s
Vector 69 Occ=0.000000D+00 E= 1.088879D+00
MO Center= -5.0D-01, 5.9D-02, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.466639 2 C s 68 -6.120226 3 C s
14 -5.590715 1 C s 72 -5.150607 3 C s
45 -2.768753 2 C py 35 2.158996 2 C s
70 -2.164391 3 C py 12 -1.776068 1 C py
40 1.539083 2 C px 53 1.534766 2 C dxx
Vector 70 Occ=0.000000D+00 E= 1.114357D+00
MO Center= -7.4D-02, -3.5D-02, -6.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.565269 2 C s 10 -4.002990 1 C s
41 -1.847439 2 C py 35 -1.783476 2 C s
13 1.596594 1 C pz 86 1.348437 3 C dyz
6 1.315868 1 C s 87 -1.300317 3 C dzz
64 -1.285140 3 C s 42 -1.184112 2 C pz
Vector 71 Occ=0.000000D+00 E= 1.143512D+00
MO Center= -3.0D-01, 2.3D-02, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.572573 3 C s 13 -2.941920 1 C pz
10 2.483366 1 C s 45 2.405792 2 C py
40 1.997764 2 C px 41 -1.957576 2 C py
43 -1.884119 2 C s 70 -1.838006 3 C py
42 1.737672 2 C pz 11 1.617027 1 C px
Vector 72 Occ=0.000000D+00 E= 1.166557D+00
MO Center= -3.9D-01, 6.2D-02, 1.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.767950 1 C s 43 -4.883630 2 C s
12 -2.972587 1 C py 41 2.939823 2 C py
44 2.621582 2 C px 13 -2.107549 1 C pz
89 -1.973671 4 H s 70 1.917218 3 C py
40 -1.847372 2 C px 64 1.842726 3 C s
Vector 73 Occ=0.000000D+00 E= 1.179705D+00
MO Center= -3.6D-01, 8.3D-02, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.356552 3 C s 10 4.806109 1 C s
43 -4.707532 2 C s 72 3.258105 3 C s
39 -3.092182 2 C s 40 2.608064 2 C px
12 -2.457669 1 C py 64 -2.382561 3 C s
14 2.292893 1 C s 82 -1.768648 3 C dxx
Vector 74 Occ=0.000000D+00 E= 1.204800D+00
MO Center= -8.7D-01, 1.8D-01, -9.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.073328 3 C s 10 6.013535 1 C s
11 4.343788 1 C px 72 4.266322 3 C s
43 -3.799077 2 C s 64 3.524124 3 C s
35 -3.035118 2 C s 56 -2.624052 2 C dyy
85 2.375474 3 C dyy 82 2.324175 3 C dxx
Vector 75 Occ=0.000000D+00 E= 1.228295D+00
MO Center= 2.0D-02, 7.0D-02, 1.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.196357 3 C s 43 4.084119 2 C s
10 3.944153 1 C s 69 1.994344 3 C px
6 -1.790222 1 C s 72 -1.672716 3 C s
26 1.660033 1 C dxz 41 -1.641241 2 C py
35 1.625289 2 C s 70 -1.599569 3 C py
Vector 76 Occ=0.000000D+00 E= 1.286442D+00
MO Center= 5.2D-01, 2.8D-03, 2.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.753816 3 C s 83 -1.626822 3 C dxy
130 -1.564836 8 H s 11 1.541950 1 C px
10 1.522324 1 C s 53 -1.505044 2 C dxx
35 -1.309536 2 C s 129 1.305824 8 H s
85 -1.247027 3 C dyy 72 -1.202363 3 C s
Vector 77 Occ=0.000000D+00 E= 1.309919D+00
MO Center= -2.2D-01, 4.7D-02, 2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -12.796709 3 C s 10 11.637690 1 C s
72 9.985510 3 C s 43 -7.730266 2 C s
40 7.078160 2 C px 70 -5.014430 3 C py
39 4.435208 2 C s 41 -4.124745 2 C py
11 3.053876 1 C px 29 -2.846303 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.326123D+00
MO Center= -2.7D-01, 2.9D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.608801 1 C s 39 -3.932561 2 C s
40 3.347412 2 C px 14 -1.913631 1 C s
43 1.637689 2 C s 27 -1.517596 1 C dyy
69 -1.431736 3 C px 86 1.428444 3 C dyz
72 -1.380409 3 C s 13 -1.351046 1 C pz
Vector 79 Occ=0.000000D+00 E= 1.362242D+00
MO Center= -3.1D-01, 2.6D-01, -1.7D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.478861 2 C s 43 -4.089570 2 C s
10 -3.619364 1 C s 72 2.316077 3 C s
68 2.247599 3 C s 64 -1.813380 3 C s
54 -1.727478 2 C dxy 100 1.727226 5 H s
82 -1.702225 3 C dxx 57 1.655740 2 C dyz
Vector 80 Occ=0.000000D+00 E= 1.387105D+00
MO Center= -1.3D-01, 1.8D-01, -2.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.002808 2 C s 43 -12.981095 2 C s
72 9.910918 3 C s 68 -9.443792 3 C s
41 -3.704714 2 C py 35 -3.331138 2 C s
58 -2.953369 2 C dzz 24 -2.655375 1 C dxx
70 -2.653971 3 C py 56 -2.535337 2 C dyy
Vector 81 Occ=0.000000D+00 E= 1.399275D+00
MO Center= -7.2D-01, 2.5D-01, 8.9D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.127034 3 C s 43 -3.122190 2 C s
39 -2.973325 2 C s 6 2.322764 1 C s
24 2.154246 1 C dxx 27 2.161505 1 C dyy
45 2.047361 2 C py 13 -2.005983 1 C pz
10 -1.754320 1 C s 40 1.750676 2 C px
Vector 82 Occ=0.000000D+00 E= 1.420534D+00
MO Center= 2.2D-01, 1.3D-01, 1.6D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.109448 2 C s 39 6.962249 2 C s
72 5.374033 3 C s 10 -2.914330 1 C s
99 -2.063461 5 H s 129 1.972804 8 H s
140 -1.827537 9 H s 83 -1.801927 3 C dxy
69 1.690001 3 C px 139 -1.653881 9 H s
Vector 83 Occ=0.000000D+00 E= 1.442576D+00
MO Center= -6.7D-01, 1.5D-01, -2.5D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.809741 1 C s 39 -5.598649 2 C s
68 3.923179 3 C s 28 3.527807 1 C dyz
72 -3.440074 3 C s 29 -3.160718 1 C dzz
6 -2.963595 1 C s 43 2.927659 2 C s
109 2.882535 6 H s 89 -2.639872 4 H s
Vector 84 Occ=0.000000D+00 E= 1.450729D+00
MO Center= 2.2D-01, 3.7D-02, -1.0D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.003389 2 C s 10 -4.155307 1 C s
41 -3.876158 2 C py 44 -3.711906 2 C px
69 2.937098 3 C px 74 2.782365 3 C py
68 -2.747127 3 C s 43 -2.688677 2 C s
70 -2.646318 3 C py 72 2.652821 3 C s
Vector 85 Occ=0.000000D+00 E= 1.482637D+00
MO Center= 3.9D-01, -2.6D-01, 9.0D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.202507 3 C s 10 9.380647 1 C s
39 -7.938887 2 C s 72 -6.104283 3 C s
85 -4.704298 3 C dyy 64 -4.315933 3 C s
35 3.842703 2 C s 6 -3.689900 1 C s
82 -3.071887 3 C dxx 29 -3.052344 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.508371D+00
MO Center= 5.1D-01, -9.7D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.379480 1 C s 68 7.983056 3 C s
44 5.928994 2 C px 43 -5.116889 2 C s
39 -4.425878 2 C s 130 -3.920879 8 H s
73 -2.886469 3 C px 10 2.858465 1 C s
129 -2.807213 8 H s 121 -2.760238 7 H s
Vector 87 Occ=0.000000D+00 E= 1.520119D+00
MO Center= -6.7D-02, 2.1D-01, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.012466 2 C s 14 4.287893 1 C s
26 -3.624802 1 C dxz 43 -3.378515 2 C s
109 -3.114431 6 H s 44 2.548960 2 C px
120 -2.073560 7 H s 73 -1.921949 3 C px
117 1.869852 6 H pz 55 -1.842061 2 C dxz
Vector 88 Occ=0.000000D+00 E= 1.536116D+00
MO Center= -1.1D-01, 1.7D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.856213 2 C s 14 -10.546876 1 C s
39 -8.551168 2 C s 10 -6.414611 1 C s
72 -5.431664 3 C s 44 -4.491473 2 C px
73 3.724201 3 C px 45 -3.561272 2 C py
68 3.247293 3 C s 120 2.804347 7 H s
Vector 89 Occ=0.000000D+00 E= 1.546201D+00
MO Center= -2.8D-01, -1.6D-01, -1.1D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.200142 1 C s 39 -4.916710 2 C s
14 4.223579 1 C s 73 2.657273 3 C px
90 -2.544130 4 H s 83 -2.390700 3 C dxy
110 -2.390322 6 H s 45 -2.326411 2 C py
70 2.179321 3 C py 120 2.133316 7 H s
Vector 90 Occ=0.000000D+00 E= 1.596386D+00
MO Center= -4.5D-01, 7.6D-02, -3.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.022266 1 C s 10 -5.627004 1 C s
14 5.650576 1 C s 39 5.569329 2 C s
27 4.133106 1 C dyy 68 -4.001708 3 C s
99 -3.856591 5 H s 29 3.575743 1 C dzz
43 -2.920932 2 C s 139 2.927293 9 H s
Vector 91 Occ=0.000000D+00 E= 1.690227D+00
MO Center= -3.7D-01, 3.6D-01, 1.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.687373 1 C s 54 4.879052 2 C dxy
10 -4.470235 1 C s 6 4.173976 1 C s
68 4.019231 3 C s 25 3.744186 1 C dxy
72 -3.711647 3 C s 27 3.354795 1 C dyy
89 -3.031775 4 H s 24 2.644284 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.874972D+00
MO Center= 1.7D-01, -7.5D-02, 5.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.297352 7 H s 56 -7.537264 2 C dyy
82 6.920632 3 C dxx 139 -6.661516 9 H s
54 -6.044732 2 C dxy 10 -5.271500 1 C s
35 -4.425873 2 C s 39 4.124943 2 C s
64 3.233748 3 C s 68 -3.086053 3 C s
Vector 93 Occ=0.000000D+00 E= 1.974225D+00
MO Center= 4.8D-01, -3.0D-02, 5.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.598590 2 C dxx 129 6.466122 8 H s
64 -6.295825 3 C s 85 -5.955210 3 C dyy
43 5.900109 2 C s 6 -5.496221 1 C s
14 -5.137691 1 C s 10 5.102645 1 C s
82 -5.022762 3 C dxx 35 4.539791 2 C s
Vector 94 Occ=0.000000D+00 E= 2.633379D+00
MO Center= -8.5D-01, 8.9D-02, -3.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.914159 4 H s 99 -2.677334 5 H s
43 2.502712 2 C s 119 2.136503 7 H s
68 -2.094897 3 C s 12 1.945021 1 C py
139 -1.760049 9 H s 72 -1.717545 3 C s
39 1.701290 2 C s 10 -1.631799 1 C s
Vector 95 Occ=0.000000D+00 E= 2.640531D+00
MO Center= -1.1D+00, 4.3D-01, -3.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.059748 2 C s 72 -4.630081 3 C s
39 -3.664446 2 C s 109 2.560720 6 H s
99 -2.463556 5 H s 13 -1.854405 1 C pz
68 1.762474 3 C s 14 -1.587752 1 C s
17 1.440141 1 C pz 89 -1.307061 4 H s
Vector 96 Occ=0.000000D+00 E= 2.741309D+00
MO Center= 4.1D-01, -2.6D-01, 1.0D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.917094 7 H s 129 -3.839830 8 H s
10 -2.716883 1 C s 39 2.349805 2 C s
14 2.328304 1 C s 35 -1.980762 2 C s
64 1.929348 3 C s 56 -1.793912 2 C dyy
72 -1.511004 3 C s 82 1.399801 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768385D+00
MO Center= 4.3D-01, 2.7D-02, 3.8D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.319923 5 H s 43 -1.216664 2 C s
14 1.185761 1 C s 38 1.168319 2 C pz
67 0.996155 3 C pz 68 0.933743 3 C s
34 -0.927598 2 C pz 26 -0.874132 1 C dxz
63 -0.807151 3 C pz 12 -0.744003 1 C py
Vector 98 Occ=0.000000D+00 E= 2.825901D+00
MO Center= 1.2D+00, -2.3D-01, 1.6D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.524118 3 C s 139 4.579308 9 H s
43 -4.044630 2 C s 45 2.532074 2 C py
119 2.424736 7 H s 68 -2.194741 3 C s
39 2.051171 2 C s 41 -2.026449 2 C py
64 -2.034119 3 C s 129 1.881257 8 H s
Vector 99 Occ=0.000000D+00 E= 2.889918D+00
MO Center= 6.2D-01, -3.2D-01, 5.1D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.357722 4 H s 67 -1.243300 3 C pz
38 1.216872 2 C pz 72 1.212610 3 C s
43 -1.177112 2 C s 63 0.866568 3 C pz
139 0.870609 9 H s 34 -0.826964 2 C pz
129 0.748140 8 H s 12 0.705709 1 C py
Vector 100 Occ=0.000000D+00 E= 2.973153D+00
MO Center= 4.6D-01, -1.3D-01, 4.7D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.510192 2 C s 69 3.290624 3 C px
41 -3.127310 2 C py 129 2.630367 8 H s
43 -2.595492 2 C s 119 2.571704 7 H s
40 -2.184727 2 C px 14 2.170612 1 C s
68 -2.036973 3 C s 139 -1.906385 9 H s
Vector 101 Occ=0.000000D+00 E= 3.014698D+00
MO Center= -8.2D-01, 8.1D-02, -2.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.233865 1 C s 109 4.565769 6 H s
6 -4.542639 1 C s 99 4.245586 5 H s
89 4.048754 4 H s 64 -3.709649 3 C s
129 3.430379 8 H s 43 -3.041610 2 C s
139 2.830291 9 H s 35 2.677929 2 C s
Vector 102 Occ=0.000000D+00 E= 3.102202D+00
MO Center= -3.9D-03, -5.4D-02, -7.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.273374 4 H s 12 1.437336 1 C py
64 -1.083422 3 C s 119 -1.084593 7 H s
139 1.053700 9 H s 129 1.037912 8 H s
54 0.984397 2 C dxy 35 0.976790 2 C s
82 -0.959599 3 C dxx 51 0.911650 2 C dyz
Vector 103 Occ=0.000000D+00 E= 3.149412D+00
MO Center= -1.2D-01, -6.7D-02, 2.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.489956 1 C s 43 2.051170 2 C s
39 -1.940521 2 C s 72 -1.842107 3 C s
40 1.643088 2 C px 119 -1.497757 7 H s
109 1.352673 6 H s 85 -1.309701 3 C dyy
35 1.238336 2 C s 99 -1.088259 5 H s
Vector 104 Occ=0.000000D+00 E= 3.159111D+00
MO Center= 2.4D-01, -1.1D-01, 5.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.524294 1 C s 53 2.001797 2 C dxx
119 -1.961692 7 H s 35 1.786146 2 C s
85 -1.618173 3 C dyy 40 1.504582 2 C px
70 -1.399205 3 C py 72 1.349189 3 C s
64 -1.258365 3 C s 43 -1.209886 2 C s
Vector 105 Occ=0.000000D+00 E= 3.173993D+00
MO Center= 2.2D-01, -2.5D-01, 6.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.437097 6 H s 13 -1.473169 1 C pz
26 1.377463 1 C dxz 10 -1.053583 1 C s
80 0.949216 3 C dyz 9 -0.789999 1 C pz
49 0.751359 2 C dxz 78 0.750115 3 C dxz
68 0.694250 3 C s 86 -0.630079 3 C dyz
Vector 106 Occ=0.000000D+00 E= 3.194761D+00
MO Center= 2.7D-01, -1.1D-02, 3.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.036536 3 C s 119 -2.339244 7 H s
64 -2.322052 3 C s 10 2.219993 1 C s
139 1.805929 9 H s 69 -1.575628 3 C px
40 1.565233 2 C px 82 -1.567244 3 C dxx
99 -1.548033 5 H s 54 -1.306776 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.224343D+00
MO Center= -5.3D-01, 5.1D-02, -8.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.804037 3 C s 89 1.804445 4 H s
28 -1.187974 1 C dyz 25 -1.134800 1 C dxy
41 1.044756 2 C py 26 -1.025059 1 C dxz
43 -0.940846 2 C s 83 -0.879921 3 C dxy
14 0.862590 1 C s 39 -0.864540 2 C s
Vector 108 Occ=0.000000D+00 E= 3.297472D+00
MO Center= 3.5D-02, 6.3D-02, 3.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.809172 2 C px 68 1.758258 3 C s
10 1.559730 1 C s 69 -1.466670 3 C px
119 -1.437234 7 H s 43 -1.323884 2 C s
83 -1.290262 3 C dxy 41 1.085505 2 C py
11 0.918351 1 C px 85 -0.882425 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.379797D+00
MO Center= 4.2D-01, 2.8D-01, 2.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.867946 1 C s 39 -2.951349 2 C s
40 2.649446 2 C px 85 -1.982183 3 C dyy
129 1.743764 8 H s 120 -1.610266 7 H s
53 1.589115 2 C dxx 35 1.571926 2 C s
45 1.467818 2 C py 83 -1.414603 3 C dxy
Vector 110 Occ=0.000000D+00 E= 3.403818D+00
MO Center= -6.1D-02, -1.4D-01, 7.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.249404 1 C s 72 4.344254 3 C s
40 3.604825 2 C px 43 -3.476049 2 C s
68 -2.516171 3 C s 11 2.334072 1 C px
70 -1.454084 3 C py 6 -1.440172 1 C s
27 -1.436337 1 C dyy 45 1.403062 2 C py
Vector 111 Occ=0.000000D+00 E= 3.427354D+00
MO Center= 1.0D-01, 4.6D-04, 2.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.394332 3 C s 72 -3.775214 3 C s
10 -3.733877 1 C s 43 2.296181 2 C s
11 -1.953637 1 C px 40 -1.950211 2 C px
44 1.935110 2 C px 41 1.750406 2 C py
6 1.695510 1 C s 29 1.585575 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.491424D+00
MO Center= -2.6D-01, -1.7D-02, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.918225 9 H s 64 -1.878632 3 C s
68 -1.839355 3 C s 25 1.721893 1 C dxy
39 1.705463 2 C s 82 -1.578296 3 C dxx
41 -1.551569 2 C py 65 -1.553324 3 C px
145 -1.506496 9 H px 129 1.270775 8 H s
Vector 113 Occ=0.000000D+00 E= 3.522911D+00
MO Center= -2.6D-01, 1.3D-01, -4.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.082448 4 H s 13 2.050830 1 C pz
43 2.045200 2 C s 72 -2.010533 3 C s
99 1.869847 5 H s 129 -1.674400 8 H s
27 -1.642183 1 C dyy 9 1.622495 1 C pz
55 1.432059 2 C dxz 6 -1.360520 1 C s
Vector 114 Occ=0.000000D+00 E= 3.570967D+00
MO Center= -4.6D-01, 1.2D-01, -2.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -2.420411 4 H s 68 2.240921 3 C s
39 -2.080234 2 C s 9 -1.904205 1 C pz
26 1.705205 1 C dxz 109 1.711171 6 H s
8 -1.409541 1 C py 12 -1.355579 1 C py
28 1.136668 1 C dyz 129 1.096700 8 H s
Vector 115 Occ=0.000000D+00 E= 3.598434D+00
MO Center= -4.6D-02, -4.6D-02, 3.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.796744 6 H s 39 2.467149 2 C s
43 -2.470820 2 C s 9 -2.029301 1 C pz
66 -1.871780 3 C py 119 -1.844701 7 H s
129 -1.836530 8 H s 35 1.536194 2 C s
99 -1.453751 5 H s 13 -1.432273 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.627391D+00
MO Center= -5.8D-01, 2.7D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.277220 5 H s 8 -2.662434 1 C py
28 2.496149 1 C dyz 12 -2.478971 1 C py
14 2.247451 1 C s 89 -2.062110 4 H s
39 1.712380 2 C s 44 1.466207 2 C px
53 1.351277 2 C dxx 72 -1.209863 3 C s
Vector 117 Occ=0.000000D+00 E= 3.663893D+00
MO Center= -8.8D-02, 1.4D-02, 1.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.715620 8 H s 64 4.366857 3 C s
85 3.832281 3 C dyy 53 -3.498884 2 C dxx
43 3.394972 2 C s 119 3.214333 7 H s
39 -3.143645 2 C s 14 -3.010556 1 C s
139 -2.917212 9 H s 82 2.770142 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.672220D+00
MO Center= 3.5D-01, -1.0D-01, 3.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.037168 3 C s 139 -1.810370 9 H s
89 -1.607466 4 H s 82 1.562150 3 C dxx
39 -1.477853 2 C s 129 -1.451150 8 H s
43 1.381806 2 C s 53 -1.234969 2 C dxx
85 1.157448 3 C dyy 54 1.061417 2 C dxy
Vector 119 Occ=0.000000D+00 E= 3.732916D+00
MO Center= -2.1D-01, 1.6D-01, -6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.109006 7 H s 54 3.004872 2 C dxy
37 2.122163 2 C py 25 1.909228 1 C dxy
43 1.637627 2 C s 72 -1.550258 3 C s
56 1.491913 2 C dyy 35 1.202086 2 C s
139 -1.188043 9 H s 126 1.126603 7 H py
Vector 120 Occ=0.000000D+00 E= 3.777187D+00
MO Center= 1.7D-01, -8.4D-02, 4.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.757264 2 C dxy 68 2.984464 3 C s
83 -2.831747 3 C dxy 41 2.570092 2 C py
139 2.447196 9 H s 14 2.408724 1 C s
39 -2.299946 2 C s 70 2.281207 3 C py
44 2.107019 2 C px 37 2.040457 2 C py
Vector 121 Occ=0.000000D+00 E= 3.813592D+00
MO Center= -8.4D-01, 2.1D-01, -1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.795346 2 C s 56 2.571298 2 C dyy
119 -2.549893 7 H s 14 -1.990187 1 C s
129 -1.775749 8 H s 72 -1.663194 3 C s
35 1.533771 2 C s 83 1.415247 3 C dxy
39 -1.386991 2 C s 6 1.378918 1 C s
Vector 122 Occ=0.000000D+00 E= 3.835014D+00
MO Center= 2.0D-02, -7.5D-02, -3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.733843 9 H s 82 3.397444 3 C dxx
119 2.816679 7 H s 56 -2.605844 2 C dyy
65 1.895636 3 C px 54 -1.884211 2 C dxy
6 -1.452470 1 C s 64 1.450326 3 C s
145 1.327347 9 H px 109 1.218928 6 H s
Vector 123 Occ=0.000000D+00 E= 3.937290D+00
MO Center= 9.7D-01, -3.0D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.955765 2 C s 72 -0.836594 3 C s
134 -0.661694 8 H pz 124 -0.649443 7 H pz
144 -0.645120 9 H pz 137 0.569486 8 H pz
55 -0.564738 2 C dxz 127 0.544189 7 H pz
6 -0.514610 1 C s 86 0.517178 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.952776D+00
MO Center= 6.5D-01, -3.5D-01, 3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.402905 1 C s 10 1.243571 1 C s
68 -1.142776 3 C s 43 -1.001110 2 C s
65 -0.814678 3 C px 53 0.795722 2 C dxx
56 -0.774309 2 C dyy 143 0.777332 9 H py
6 -0.768412 1 C s 39 0.645934 2 C s
Vector 125 Occ=0.000000D+00 E= 3.964069D+00
MO Center= -1.0D+00, -3.3D-02, 7.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.417559 2 C s 68 -1.308646 3 C s
72 -1.002101 3 C s 26 0.841016 1 C dxz
39 0.733475 2 C s 92 -0.684249 4 H px
112 0.682061 6 H px 119 0.579014 7 H s
41 -0.560873 2 C py 117 -0.546354 6 H pz
Vector 126 Occ=0.000000D+00 E= 3.996436D+00
MO Center= 1.0D+00, -9.4D-01, 1.6D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.925042 3 C dxz 78 0.854096 3 C dxz
144 -0.720188 9 H pz 134 0.701852 8 H pz
137 -0.640450 8 H pz 147 0.637204 9 H pz
86 -0.604904 3 C dyz 80 0.584649 3 C dyz
72 -0.416842 3 C s 54 0.392163 2 C dxy
Vector 127 Occ=0.000000D+00 E= 4.009047D+00
MO Center= 7.1D-01, 2.6D-01, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.121997 2 C s 72 -1.052923 3 C s
124 -0.852685 7 H pz 127 0.765794 7 H pz
57 -0.731991 2 C dyz 51 0.666032 2 C dyz
134 0.498673 8 H pz 144 0.487871 9 H pz
45 -0.448645 2 C py 147 -0.441732 9 H pz
Vector 128 Occ=0.000000D+00 E= 4.045541D+00
MO Center= -6.7D-01, 2.6D-01, -1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.819555 1 C s 39 -2.955261 2 C s
72 -2.396307 3 C s 68 1.999988 3 C s
119 1.423975 7 H s 11 -1.366740 1 C px
36 -1.368409 2 C px 7 -1.283949 1 C px
90 -1.192037 4 H s 139 -1.171834 9 H s
Vector 129 Occ=0.000000D+00 E= 4.067202D+00
MO Center= -7.6D-01, 4.7D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.979773 3 C s 43 3.867225 2 C s
45 -1.931324 2 C py 54 1.899950 2 C dxy
40 -1.366220 2 C px 10 -1.331576 1 C s
82 -1.300812 3 C dxx 139 1.240691 9 H s
6 0.985767 1 C s 73 0.981747 3 C px
Vector 130 Occ=0.000000D+00 E= 4.113547D+00
MO Center= -1.0D+00, 5.6D-01, -2.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.107870 1 C s 13 -0.921338 1 C pz
56 -0.892795 2 C dyy 119 0.890297 7 H s
39 0.881386 2 C s 35 -0.810904 2 C s
64 0.773154 3 C s 43 -0.737522 2 C s
40 -0.727084 2 C px 104 -0.719237 5 H pz
Vector 131 Occ=0.000000D+00 E= 4.123796D+00
MO Center= -4.1D-01, -2.7D-01, -1.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.420958 2 C s 10 -1.540056 1 C s
68 -1.327972 3 C s 40 -1.216633 2 C px
56 -1.168746 2 C dyy 35 -1.102867 2 C s
69 0.882634 3 C px 27 0.864952 1 C dyy
119 0.856695 7 H s 64 0.837978 3 C s
Vector 132 Occ=0.000000D+00 E= 4.159373D+00
MO Center= -4.3D-01, 1.4D-01, 2.2D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 1.923109 7 H s 56 -1.881664 2 C dyy
39 1.773371 2 C s 54 -1.542647 2 C dxy
129 1.316303 8 H s 85 -1.190350 3 C dyy
83 -1.138145 3 C dxy 10 -1.115918 1 C s
40 -1.102377 2 C px 12 1.055425 1 C py
Vector 133 Occ=0.000000D+00 E= 4.199655D+00
MO Center= -4.7D-01, 5.1D-01, -1.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.508361 1 C s 68 -2.928278 3 C s
40 2.041260 2 C px 11 1.671253 1 C px
41 -1.438897 2 C py 72 1.253965 3 C s
70 -1.158992 3 C py 54 0.858184 2 C dxy
44 -0.729571 2 C px 95 -0.729242 4 H px
Vector 134 Occ=0.000000D+00 E= 4.246464D+00
MO Center= 1.4D-01, -2.5D-02, 6.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.834485 3 C s 39 5.476175 2 C s
72 2.487288 3 C s 41 -2.439543 2 C py
64 2.332115 3 C s 43 -2.320364 2 C s
35 -2.250955 2 C s 53 -2.046264 2 C dxx
119 1.982390 7 H s 70 -1.927821 3 C py
Vector 135 Occ=0.000000D+00 E= 4.435356D+00
MO Center= 1.3D-02, 1.1D-02, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.278826 2 C s 139 2.805175 9 H s
14 2.430513 1 C s 68 -2.415306 3 C s
43 -2.253514 2 C s 82 -2.105533 3 C dxx
119 -1.981019 7 H s 129 1.714829 8 H s
54 1.425953 2 C dxy 145 -1.258271 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641242D+00
MO Center= 7.2D-01, -3.5D-01, 9.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.297331 1 C s 43 -3.800647 2 C s
129 -2.382769 8 H s 68 2.254695 3 C s
53 -1.907283 2 C dxx 85 1.907031 3 C dyy
44 1.894261 2 C px 35 -1.776015 2 C s
139 -1.698136 9 H s 6 1.541200 1 C s
Vector 137 Occ=0.000000D+00 E= 4.905380D+00
MO Center= 6.0D-02, 3.3D-01, 9.2D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.090063 2 C dxx 6 1.938089 1 C s
139 -1.795600 9 H s 7 1.654876 1 C px
10 -1.659784 1 C s 24 1.597852 1 C dxx
36 1.444489 2 C px 64 1.363458 3 C s
82 1.345467 3 C dxx 35 -1.285653 2 C s
Vector 138 Occ=0.000000D+00 E= 5.061505D+00
MO Center= -2.3D-01, -4.7D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.609544 2 C px 14 1.443638 1 C s
73 -1.206842 3 C px 130 -0.995234 8 H s
66 0.912081 3 C py 74 -0.843035 3 C py
140 0.844884 9 H s 43 -0.825798 2 C s
22 0.776173 1 C dyz 8 -0.762910 1 C py
Vector 139 Occ=0.000000D+00 E= 5.082567D+00
MO Center= -1.3D+00, 4.6D-01, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.793643 2 C s 72 -2.580172 3 C s
9 -1.373323 1 C pz 119 1.028361 7 H s
20 0.994589 1 C dxz 99 -0.977393 5 H s
45 -0.947571 2 C py 109 0.938065 6 H s
114 -0.875349 6 H pz 73 0.847108 3 C px
Vector 140 Occ=0.000000D+00 E= 5.141062D+00
MO Center= -4.5D-01, -1.0D-01, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.674112 2 C dxy 119 -1.898351 7 H s
66 1.445254 3 C py 8 1.294880 1 C py
44 1.233763 2 C px 82 -1.192399 3 C dxx
139 1.152889 9 H s 14 1.088144 1 C s
37 1.010619 2 C py 56 0.980305 2 C dyy
Vector 141 Occ=0.000000D+00 E= 5.191323D+00
MO Center= 9.2D-01, -6.6D-03, 9.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.352627 2 C py 66 2.055492 3 C py
43 -1.984081 2 C s 83 -1.918290 3 C dxy
65 -1.820666 3 C px 35 -1.524212 2 C s
39 1.393539 2 C s 54 1.327807 2 C dxy
56 -1.309641 2 C dyy 72 1.296877 3 C s
Vector 142 Occ=0.000000D+00 E= 8.650948D+00
MO Center= 6.9D-01, -2.1D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.334271 3 C s 39 4.634546 2 C s
35 4.483282 2 C s 43 -4.390865 2 C s
68 3.439362 3 C s 14 2.784486 1 C s
76 -2.283503 3 C dxx 79 -2.257237 3 C dyy
81 -2.262846 3 C dzz 47 -2.229803 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811632D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.032360 1 C s 6 6.613703 1 C s
21 -3.155987 1 C dyy 23 -3.166888 1 C dzz
18 -3.124662 1 C dxx 27 -2.509013 1 C dyy
29 -2.422471 1 C dzz 24 -2.396370 1 C dxx
43 -2.384323 2 C s 2 -1.791369 1 C s
Vector 144 Occ=0.000000D+00 E= 8.951229D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.798937 2 C s 68 -5.910532 3 C s
35 4.381044 2 C s 64 -4.289625 3 C s
72 3.334222 3 C s 43 -3.301796 2 C s
10 -2.439634 1 C s 50 -2.305797 2 C dyy
52 -2.294676 2 C dzz 47 -2.260660 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.462786D+01
MO Center= 6.7D-01, -2.4D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.169421 2 C s 39 5.029029 2 C s
64 4.957270 3 C s 68 4.621644 3 C s
35 3.534370 2 C s 14 3.307861 1 C s
60 -3.275628 3 C s 31 -2.889943 2 C s
53 -2.020679 2 C dxx 56 -1.995555 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531271D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.574446 1 C s 6 5.797211 1 C s
2 -4.447311 1 C s 27 -2.799642 1 C dyy
23 -2.728650 1 C dzz 21 -2.710915 1 C dyy
39 -2.692784 2 C s 18 -2.674297 1 C dxx
24 -2.639888 1 C dxx 29 -2.606749 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.562581D+01
MO Center= 6.4D-01, -1.4D-01, 7.4D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.153231 2 C s 68 -6.912611 3 C s
43 -4.913789 2 C s 72 4.485673 3 C s
35 4.180417 2 C s 64 -3.773776 3 C s
31 -3.389941 2 C s 60 3.063631 3 C s
53 -2.446893 2 C dxx 58 -2.308023 2 C dzz
center of mass
--------------
x = 0.05154375 y = -0.00302836 z = 0.00586612
moments of inertia (a.u.)
------------------
69.536191726039 59.621333513565 -19.475162676134
59.621333513565 165.292706911384 9.880518497400
-19.475162676134 9.880518497400 218.191818524956
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.141412 -0.070706 -0.070706 -0.000000
1 0 1 0 0.074236 0.037118 0.037118 0.000000
1 0 0 1 -0.007337 -0.003668 -0.003668 -0.000000
2 2 0 0 -14.619748 -58.017235 -58.017235 101.414722
2 1 1 0 0.046318 17.807330 17.807330 -35.568341
2 1 0 1 0.185582 -6.035594 -6.035594 12.256770
2 0 2 0 -14.280189 -28.825558 -28.825558 43.370928
2 0 1 1 -0.151686 3.034768 3.034768 -6.221221
2 0 0 2 -16.326858 -11.812271 -11.812271 7.297685
Task times cpu: 17.8s wall: 18.0s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17400008 0.38147296 -0.14273000
2 C 6.0000 0.31640492 0.35151196 0.00647200
3 C 6.0000 1.05025092 -0.74463104 0.15807300
4 H 1.0000 -1.52186708 -0.41862504 -0.80007500
5 H 1.0000 -1.50024508 1.32167096 -0.59488200
6 H 1.0000 -1.67460508 0.27645696 0.81948200
7 H 1.0000 0.81588192 1.31568996 -0.00434500
8 H 1.0000 0.60046792 -1.73001504 0.17737400
9 H 1.0000 2.12443292 -0.69530104 0.27155600
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8563760997
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22839
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53986
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62062
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12106
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -41.58219
24 Torsion 3 2 1 5 -160.00214
25 Torsion 3 2 1 6 79.48327
26 Torsion 4 1 2 7 138.97584
27 Torsion 5 1 2 7 20.55589
28 Torsion 6 1 2 7 -99.95870
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17400008 0.38147296 -0.14273000
C 0.31640492 0.35151196 0.00647200
C 1.05025092 -0.74463104 0.15807300
H -1.52186708 -0.41862504 -0.80007500
H -1.50024508 1.32167096 -0.59488200
H -1.67460508 0.27645696 0.81948200
H 0.81588192 1.31568996 -0.00434500
H 0.60046792 -1.73001504 0.17737400
H 2.12443292 -0.69530104 0.27155600
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 995.0
Time prior to 1st pass: 995.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9489954154 -1.89D+02 3.95D-04 8.12D-03 999.1
d= 0,ls=0.0,diis 2 -117.9505261709 -1.53D-03 5.78D-05 5.54D-05 1003.3
d= 0,ls=0.0,diis 3 -117.9505421085 -1.59D-05 1.26D-05 3.49D-06 1007.4
d= 0,ls=0.0,diis 4 -117.9505420395 6.90D-08 6.79D-06 4.21D-06 1011.6
Total DFT energy = -117.950542039550
One electron energy = -297.133062930170
Coulomb energy = 126.835872463125
Exchange-Corr. energy = -18.509727672175
Nuclear repulsion energy = 70.856376099670
Numeric. integr. density = 23.999998420973
Total iterative time = 16.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017844D+01
MO Center= 3.2D-01, 3.5D-01, 6.6D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564825 2 C s 31 0.452878 2 C s
39 0.068966 2 C s 43 -0.048552 2 C s
35 0.030068 2 C s 72 0.025415 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016861D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452970 1 C s
10 0.058638 1 C s 6 0.035288 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016268D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564842 3 C s 60 0.452944 3 C s
68 0.058552 3 C s 64 0.036511 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907543D-01
MO Center= 8.1D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343910 2 C s 64 0.256655 3 C s
6 0.253693 1 C s 39 0.137526 2 C s
31 -0.128658 2 C s 68 0.097669 3 C s
60 -0.096727 3 C s 2 -0.093430 1 C s
30 -0.086643 2 C s 10 0.082527 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895169D-01
MO Center= -2.6D-01, 6.6D-03, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341204 1 C s 64 -0.307747 3 C s
10 0.149881 1 C s 2 -0.126075 1 C s
68 -0.115854 3 C s 36 -0.111785 2 C px
60 0.110558 3 C s 99 0.086749 5 H s
1 -0.084119 1 C s 32 -0.080072 2 C px
Vector 6 Occ=2.000000D+00 E=-5.572172D-01
MO Center= 3.8D-01, -7.6D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301312 2 C s 64 -0.233029 3 C s
119 0.138776 7 H s 39 0.133914 2 C s
6 -0.129946 1 C s 129 -0.116423 8 H s
66 0.115429 3 C py 118 0.114323 7 H s
68 -0.109704 3 C s 31 -0.101813 2 C s
Vector 7 Occ=2.000000D+00 E=-4.703810D-01
MO Center= 4.9D-01, -2.0D-02, 2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206362 3 C px 139 0.173861 9 H s
37 0.162051 2 C py 61 0.152156 3 C px
138 0.125628 9 H s 119 0.122611 7 H s
8 0.121088 1 C py 33 0.119601 2 C py
99 0.115586 5 H s 69 0.097494 3 C px
Vector 8 Occ=2.000000D+00 E=-4.275999D-01
MO Center= 1.5D-03, -3.1D-01, 3.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223770 3 C py 129 -0.181238 8 H s
36 0.169252 2 C px 62 0.164337 3 C py
7 -0.158881 1 C px 128 -0.124444 8 H s
37 -0.121003 2 C py 32 0.118977 2 C px
70 0.113793 3 C py 8 -0.111015 1 C py
Vector 9 Occ=2.000000D+00 E=-4.199979D-01
MO Center= -1.2D+00, 2.4D-01, 2.8D-04, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.274865 1 C pz 109 0.210333 6 H s
5 0.196462 1 C pz 13 0.166324 1 C pz
89 -0.162559 4 H s 108 0.148747 6 H s
88 -0.113473 4 H s 38 0.100804 2 C pz
110 0.089013 6 H s 99 -0.074613 5 H s
Vector 10 Occ=2.000000D+00 E=-3.746425D-01
MO Center= -5.0D-01, 3.0D-01, -2.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.222952 1 C py 99 0.207123 5 H s
4 0.159370 1 C py 65 -0.158376 3 C px
12 0.150006 1 C py 98 0.148755 5 H s
89 -0.125108 4 H s 139 -0.123538 9 H s
37 -0.118214 2 C py 61 -0.116082 3 C px
Vector 11 Occ=2.000000D+00 E=-3.480941D-01
MO Center= 2.9D-01, -8.2D-05, 1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.184122 7 H s 7 0.171435 1 C px
36 -0.162475 2 C px 129 -0.142652 8 H s
37 -0.135169 2 C py 118 -0.133770 7 H s
139 0.131166 9 H s 3 0.118443 1 C px
66 0.114260 3 C py 32 -0.111760 2 C px
Vector 12 Occ=2.000000D+00 E=-2.621005D-01
MO Center= 5.3D-01, -2.1D-01, 9.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275141 3 C pz 38 0.253729 2 C pz
71 0.235795 3 C pz 42 0.214739 2 C pz
63 0.183109 3 C pz 34 0.168038 2 C pz
109 -0.101046 6 H s 110 -0.089350 6 H s
9 -0.082420 1 C pz 108 -0.067339 6 H s
Vector 13 Occ=0.000000D+00 E=-5.521808D-03
MO Center= 3.9D-01, -3.1D-01, 2.5D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.206831 1 C s 111 -0.885581 6 H s
46 0.706246 2 C pz 75 -0.663366 3 C pz
91 0.525026 4 H s 42 0.389305 2 C pz
71 -0.344286 3 C pz 110 -0.314397 6 H s
44 0.282426 2 C px 38 0.258375 2 C pz
Vector 14 Occ=0.000000D+00 E=-4.482731D-03
MO Center= -5.6D-01, 4.2D-01, -2.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.722119 1 C s 43 -3.783836 2 C s
72 2.711496 3 C s 44 1.666687 2 C px
121 -1.475294 7 H s 45 1.181013 2 C py
131 -1.089498 8 H s 91 -1.065127 4 H s
101 -1.069172 5 H s 111 -0.816320 6 H s
Vector 15 Occ=0.000000D+00 E= 1.526143D-02
MO Center= 5.0D-01, 4.5D-01, -1.3D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.278486 1 C s 121 2.558856 7 H s
72 -2.392809 3 C s 141 1.644641 9 H s
91 -1.354604 4 H s 43 -1.345287 2 C s
45 -1.340969 2 C py 111 -1.038459 6 H s
101 -0.598736 5 H s 131 -0.575681 8 H s
Vector 16 Occ=0.000000D+00 E= 1.732132D-02
MO Center= 4.8D-01, -7.0D-01, -3.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.434809 3 C s 131 -2.324723 8 H s
43 -1.855439 2 C s 101 1.707256 5 H s
141 -1.466983 9 H s 121 1.226633 7 H s
74 -0.557631 3 C py 15 0.491274 1 C px
16 -0.412430 1 C py 45 -0.367131 2 C py
Vector 17 Occ=0.000000D+00 E= 3.738526D-02
MO Center= -1.5D+00, 4.0D-01, 7.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.887921 2 C s 72 -5.088904 3 C s
111 -4.064113 6 H s 101 2.352386 5 H s
91 1.901585 4 H s 17 1.632150 1 C pz
45 -1.559548 2 C py 73 1.555948 3 C px
14 -1.414614 1 C s 131 0.888505 8 H s
Vector 18 Occ=0.000000D+00 E= 4.562160D-02
MO Center= 8.7D-01, -3.4D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.024211 9 H s 43 5.424872 2 C s
131 -5.041817 8 H s 121 -4.863656 7 H s
73 -3.572709 3 C px 44 3.417024 2 C px
74 -3.091622 3 C py 72 -2.879364 3 C s
45 1.832671 2 C py 101 1.306318 5 H s
Vector 19 Occ=0.000000D+00 E= 5.310894D-02
MO Center= -8.1D-01, -3.0D-01, -8.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.337942 2 C s 91 -4.007419 4 H s
101 3.944626 5 H s 72 -3.725763 3 C s
131 3.254416 8 H s 14 -2.071325 1 C s
73 1.955501 3 C px 16 -1.646893 1 C py
141 -1.496637 9 H s 44 -1.179759 2 C px
Vector 20 Occ=0.000000D+00 E= 7.972992D-02
MO Center= -7.8D-01, -1.3D-01, -6.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.072421 3 C s 14 -3.718251 1 C s
43 -3.100556 2 C s 15 -2.810225 1 C px
44 -2.672173 2 C px 45 2.417096 2 C py
111 -2.150850 6 H s 74 2.127553 3 C py
131 1.759925 8 H s 16 -1.619598 1 C py
Vector 21 Occ=0.000000D+00 E= 8.756313D-02
MO Center= 3.4D-01, -2.1D-01, 2.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.102399 2 C s 72 -7.153629 3 C s
14 -3.665746 1 C s 45 -3.310684 2 C py
91 2.578396 4 H s 16 2.033921 1 C py
121 1.961750 7 H s 73 1.563275 3 C px
74 -1.406237 3 C py 111 -1.321837 6 H s
Vector 22 Occ=0.000000D+00 E= 9.022960D-02
MO Center= 1.2D-01, -1.2D-01, 7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.211490 2 C s 72 -16.733653 3 C s
14 -15.230298 1 C s 45 -7.819559 2 C py
121 6.693428 7 H s 73 5.753903 3 C px
44 -4.851130 2 C px 15 -4.772946 1 C px
141 -3.455591 9 H s 101 -2.650460 5 H s
Vector 23 Occ=0.000000D+00 E= 1.071142D-01
MO Center= -4.6D-01, 9.7D-01, 2.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.637998 2 C s 14 -9.487253 1 C s
72 -7.245834 3 C s 45 -3.605740 2 C py
91 -3.363739 4 H s 73 2.898193 3 C px
17 -2.756275 1 C pz 141 -2.688883 9 H s
111 2.674566 6 H s 131 2.535679 8 H s
Vector 24 Occ=0.000000D+00 E= 1.149357D-01
MO Center= 1.4D-01, 2.4D-01, -4.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.890979 1 C s 43 -5.932487 2 C s
44 5.522281 2 C px 72 -5.212309 3 C s
16 3.007417 1 C py 45 -3.015289 2 C py
73 -2.221696 3 C px 15 1.614540 1 C px
91 1.498299 4 H s 46 1.485471 2 C pz
Vector 25 Occ=0.000000D+00 E= 1.233127D-01
MO Center= -8.4D-01, 4.4D-01, -1.9D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.687020 1 C s 101 -3.476178 5 H s
91 -2.987044 4 H s 44 2.656167 2 C px
141 -2.637474 9 H s 72 2.417633 3 C s
111 -2.214082 6 H s 39 -1.352299 2 C s
74 -1.264993 3 C py 68 -1.229797 3 C s
Vector 26 Occ=0.000000D+00 E= 1.371075D-01
MO Center= 3.9D-01, 5.9D-01, -9.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.609756 1 C s 72 -6.954103 3 C s
121 6.121626 7 H s 45 -4.686551 2 C py
43 -3.142962 2 C s 91 -2.907979 4 H s
141 1.988596 9 H s 74 -1.920591 3 C py
131 -1.877841 8 H s 39 1.538924 2 C s
Vector 27 Occ=0.000000D+00 E= 1.388523D-01
MO Center= 3.1D-01, -9.5D-02, 1.2D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.651394 1 C s 72 -12.340869 3 C s
44 10.265280 2 C px 15 6.225157 1 C px
74 -6.111881 3 C py 46 4.237736 2 C pz
111 3.671427 6 H s 131 -3.485782 8 H s
43 -3.347672 2 C s 17 -2.807285 1 C pz
Vector 28 Occ=0.000000D+00 E= 1.407980D-01
MO Center= 3.5D-01, -4.1D-01, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.418717 1 C s 72 -12.071076 3 C s
44 5.523889 2 C px 101 -4.396643 5 H s
141 4.082336 9 H s 43 -2.860392 2 C s
131 2.650146 8 H s 16 2.575204 1 C py
111 2.493547 6 H s 73 -2.437606 3 C px
Vector 29 Occ=0.000000D+00 E= 1.449861D-01
MO Center= 5.3D-01, -7.6D-01, 2.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.327279 1 C s 72 -18.341624 3 C s
44 15.641528 2 C px 74 -9.283517 3 C py
131 -7.258840 8 H s 15 6.984321 1 C px
45 -5.659807 2 C py 91 4.953567 4 H s
16 3.145259 1 C py 17 2.649468 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.591153D-01
MO Center= 8.4D-01, -4.8D-01, 1.7D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.374842 3 C s 73 -11.072821 3 C px
141 9.912839 9 H s 14 -9.511775 1 C s
45 8.844259 2 C py 131 -8.559821 8 H s
121 -7.100334 7 H s 74 -3.510906 3 C py
15 -2.961564 1 C px 111 2.754253 6 H s
Vector 31 Occ=0.000000D+00 E= 1.677065D-01
MO Center= -5.5D-02, 1.2D-01, 4.7D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -37.711875 3 C s 43 36.414146 2 C s
44 9.053584 2 C px 74 -8.519893 3 C py
45 -6.391294 2 C py 101 5.165465 5 H s
111 -5.035606 6 H s 121 -3.840997 7 H s
17 3.793729 1 C pz 73 3.740784 3 C px
Vector 32 Occ=0.000000D+00 E= 1.824277D-01
MO Center= -9.8D-01, 2.1D-01, -6.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.365287 3 C s 43 -10.630474 2 C s
45 7.683647 2 C py 91 -4.935428 4 H s
121 -4.606219 7 H s 74 4.321025 3 C py
131 2.733289 8 H s 16 -2.555023 1 C py
44 -2.532313 2 C px 101 2.301508 5 H s
Vector 33 Occ=0.000000D+00 E= 2.051366D-01
MO Center= -2.3D-01, -2.4D-01, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 26.914951 3 C s 43 -14.312718 2 C s
14 -11.361073 1 C s 44 -9.829104 2 C px
45 9.256088 2 C py 74 7.551973 3 C py
15 -3.800632 1 C px 68 -3.029279 3 C s
73 -2.902621 3 C px 130 2.509576 8 H s
Vector 34 Occ=0.000000D+00 E= 2.149585D-01
MO Center= 7.2D-01, -9.0D-02, -1.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 49.390949 2 C s 14 -31.823346 1 C s
72 -28.573551 3 C s 45 -10.062042 2 C py
44 -9.201126 2 C px 15 -8.839485 1 C px
121 5.006579 7 H s 140 3.796716 9 H s
39 -3.757368 2 C s 73 2.798731 3 C px
Vector 35 Occ=0.000000D+00 E= 2.192929D-01
MO Center= -3.6D-01, 3.8D-01, 2.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 39.291238 2 C s 72 -31.071006 3 C s
14 -9.608959 1 C s 73 8.652282 3 C px
45 -8.216359 2 C py 74 -3.709882 3 C py
141 -3.277163 9 H s 110 -2.770100 6 H s
131 2.693418 8 H s 100 2.389543 5 H s
Vector 36 Occ=0.000000D+00 E= 2.569811D-01
MO Center= -5.1D-01, 1.9D-01, 2.8D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.549124 1 C s 44 15.762438 2 C px
43 -14.490741 2 C s 15 7.900749 1 C px
72 -7.252418 3 C s 74 -6.263216 3 C py
121 -6.076277 7 H s 73 -5.744768 3 C px
131 -5.639637 8 H s 141 4.842747 9 H s
Vector 37 Occ=0.000000D+00 E= 2.922704D-01
MO Center= -9.6D-01, 3.4D-01, -2.6D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.120137 1 C s 43 -13.728458 2 C s
10 8.036653 1 C s 73 6.706024 3 C px
45 -6.119243 2 C py 39 -5.963646 2 C s
121 5.842742 7 H s 141 -5.198933 9 H s
110 -5.008110 6 H s 90 -4.882245 4 H s
Vector 38 Occ=0.000000D+00 E= 3.466375D-01
MO Center= 2.6D-01, -1.5D-01, 2.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.430537 1 C s 44 14.316701 2 C px
43 -13.895381 2 C s 73 -11.739755 3 C px
45 8.403696 2 C py 131 -7.716338 8 H s
74 -7.151421 3 C py 141 6.854557 9 H s
121 -6.724599 7 H s 10 5.996166 1 C s
Vector 39 Occ=0.000000D+00 E= 3.603058D-01
MO Center= 4.3D-01, -5.5D-01, 3.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.188189 3 C s 68 -9.232113 3 C s
39 7.958705 2 C s 43 -7.729709 2 C s
44 -6.147852 2 C px 14 -5.726887 1 C s
74 4.962130 3 C py 41 -4.405559 2 C py
70 -3.988708 3 C py 45 3.700044 2 C py
Vector 40 Occ=0.000000D+00 E= 4.114151D-01
MO Center= 6.7D-02, 2.8D-01, -2.4D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.178233 2 C s 72 -10.443203 3 C s
45 -6.514247 2 C py 68 -5.949943 3 C s
73 3.643276 3 C px 121 3.450788 7 H s
14 -2.706168 1 C s 64 2.478554 3 C s
141 -2.328774 9 H s 90 -2.100570 4 H s
Vector 41 Occ=0.000000D+00 E= 4.304260D-01
MO Center= -1.8D-01, -4.1D-02, -1.5D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.128647 2 C s 14 -9.628250 1 C s
39 -5.659398 2 C s 10 -3.861062 1 C s
73 -3.867768 3 C px 141 3.600820 9 H s
72 -3.305650 3 C s 35 2.655116 2 C s
130 -2.431658 8 H s 74 -2.407396 3 C py
Vector 42 Occ=0.000000D+00 E= 4.375855D-01
MO Center= 7.0D-02, 1.9D-01, 4.1D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.489634 3 C s 43 -8.031409 2 C s
10 5.555223 1 C s 45 4.483955 2 C py
39 -3.485095 2 C s 74 3.307916 3 C py
14 3.155817 1 C s 121 -3.084519 7 H s
120 -2.674989 7 H s 100 -2.514258 5 H s
Vector 43 Occ=0.000000D+00 E= 4.575759D-01
MO Center= -1.1D+00, 4.8D-01, -1.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.497753 2 C s 72 -10.667634 3 C s
45 -5.301643 2 C py 68 -3.851877 3 C s
17 3.621552 1 C pz 74 -2.927929 3 C py
91 2.805847 4 H s 111 -2.450083 6 H s
110 -2.336885 6 H s 44 2.185625 2 C px
Vector 44 Occ=0.000000D+00 E= 4.791224D-01
MO Center= -3.5D-01, 1.8D-02, 1.2D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.018620 2 C s 72 -7.311862 3 C s
73 3.066302 3 C px 16 -2.441163 1 C py
39 -2.394407 2 C s 101 2.226281 5 H s
14 -1.960609 1 C s 45 -1.894925 2 C py
74 -1.900944 3 C py 141 -1.844321 9 H s
Vector 45 Occ=0.000000D+00 E= 4.971915D-01
MO Center= 4.5D-01, -4.7D-01, 9.6D-03, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.413971 3 C s 43 -17.325715 2 C s
45 7.186632 2 C py 10 5.535839 1 C s
14 5.210637 1 C s 121 -2.801099 7 H s
140 -2.799376 9 H s 39 -2.173077 2 C s
131 -2.125304 8 H s 16 -2.087181 1 C py
Vector 46 Occ=0.000000D+00 E= 5.264994D-01
MO Center= 4.5D-02, -5.1D-02, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.776042 1 C s 43 -11.697855 2 C s
14 8.020766 1 C s 72 4.555877 3 C s
39 -3.752635 2 C s 6 -3.588946 1 C s
120 3.340304 7 H s 130 -2.814826 8 H s
110 -2.264348 6 H s 27 -2.092087 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.318676D-01
MO Center= 6.1D-01, 8.9D-02, 2.5D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.065707 2 C s 72 -5.078389 3 C s
14 -2.799807 1 C s 10 -2.074927 1 C s
13 1.590687 1 C pz 39 1.468220 2 C s
100 1.415444 5 H s 120 -1.233539 7 H s
73 1.140403 3 C px 42 -0.921861 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.419636D-01
MO Center= 5.2D-01, -7.8D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.526545 3 C s 68 11.666206 3 C s
43 7.053022 2 C s 39 -6.746927 2 C s
10 6.019750 1 C s 64 -4.185435 3 C s
14 4.074522 1 C s 44 2.954849 2 C px
35 2.685421 2 C s 85 -2.337154 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.510286D-01
MO Center= -7.7D-01, 2.3D-01, 1.4D-01, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.775882 1 C s 68 -4.189328 3 C s
6 -3.784324 1 C s 43 2.815125 2 C s
110 -2.618740 6 H s 140 2.480616 9 H s
24 -2.322218 1 C dxx 39 -2.283381 2 C s
100 -2.172927 5 H s 11 -1.956190 1 C px
Vector 50 Occ=0.000000D+00 E= 5.596705D-01
MO Center= 5.1D-01, 4.4D-01, 2.3D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.941734 2 C s 39 -9.101380 2 C s
72 -7.108481 3 C s 14 -6.127242 1 C s
10 -3.350098 1 C s 120 2.793081 7 H s
131 2.604580 8 H s 73 2.545380 3 C px
35 2.190369 2 C s 45 -2.087181 2 C py
Vector 51 Occ=0.000000D+00 E= 5.694632D-01
MO Center= -5.9D-01, 3.5D-01, -3.8D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.511303 1 C s 68 8.035770 3 C s
72 -5.512562 3 C s 44 5.465228 2 C px
39 -3.368884 2 C s 12 3.249191 1 C py
100 -3.261299 5 H s 101 3.148377 5 H s
121 -2.319141 7 H s 15 2.160500 1 C px
Vector 52 Occ=0.000000D+00 E= 5.758627D-01
MO Center= -1.0D+00, -1.7D-01, -4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.611299 2 C s 72 -6.605129 3 C s
10 -6.349660 1 C s 14 -5.205113 1 C s
90 3.482216 4 H s 13 3.368589 1 C pz
91 -2.823351 4 H s 111 2.307951 6 H s
45 -2.279262 2 C py 131 2.095809 8 H s
Vector 53 Occ=0.000000D+00 E= 5.992952D-01
MO Center= -6.0D-02, -1.4D-02, 4.1D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.707720 2 C s 39 -11.587691 2 C s
72 -9.223373 3 C s 14 -7.127035 1 C s
10 6.841279 1 C s 44 -4.515475 2 C px
15 -3.416790 1 C px 45 -3.052204 2 C py
11 2.999175 1 C px 40 2.969715 2 C px
Vector 54 Occ=0.000000D+00 E= 6.026616D-01
MO Center= 3.5D-01, 9.1D-03, -3.0D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.132603 2 C s 39 9.380365 2 C s
10 -6.735009 1 C s 72 6.280413 3 C s
44 3.494991 2 C px 45 3.233907 2 C py
14 3.095332 1 C s 15 2.578134 1 C px
11 -2.355670 1 C px 121 -2.315146 7 H s
Vector 55 Occ=0.000000D+00 E= 6.411148D-01
MO Center= 3.8D-01, -2.7D-01, 3.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.517967 1 C s 39 -5.678222 2 C s
43 3.986348 2 C s 72 -3.581627 3 C s
110 -2.404664 6 H s 6 -2.064956 1 C s
35 1.670904 2 C s 14 1.631210 1 C s
13 1.603193 1 C pz 40 1.609867 2 C px
Vector 56 Occ=0.000000D+00 E= 6.800585D-01
MO Center= 1.2D-03, 1.6D-01, -1.5D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.946370 1 C s 43 -10.665126 2 C s
39 6.131728 2 C s 10 -5.979279 1 C s
15 2.361099 1 C px 72 2.278138 3 C s
44 2.146104 2 C px 11 -2.072922 1 C px
40 -1.912927 2 C px 68 -1.722224 3 C s
Vector 57 Occ=0.000000D+00 E= 6.871754D-01
MO Center= 9.7D-01, -2.7D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.831186 1 C s 43 -10.610702 2 C s
44 10.404019 2 C px 73 -9.562992 3 C px
45 7.681653 2 C py 72 6.258659 3 C s
120 -6.213584 7 H s 130 -5.989066 8 H s
121 -5.575499 7 H s 141 5.050933 9 H s
Vector 58 Occ=0.000000D+00 E= 7.005256D-01
MO Center= -5.3D-01, 1.1D-01, 4.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.776015 1 C s 43 -12.367963 2 C s
44 6.458344 2 C px 10 -5.824366 1 C s
15 4.536080 1 C px 39 3.779824 2 C s
40 -3.369491 2 C px 11 -3.158888 1 C px
72 -3.132339 3 C s 90 -2.916926 4 H s
Vector 59 Occ=0.000000D+00 E= 7.208587D-01
MO Center= 7.6D-01, -2.1D-01, 5.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.879761 3 C s 43 -19.141705 2 C s
68 -14.923053 3 C s 39 13.962642 2 C s
41 -6.097784 2 C py 70 -6.094800 3 C py
74 6.098522 3 C py 44 -5.788046 2 C px
45 5.583379 2 C py 40 5.019451 2 C px
Vector 60 Occ=0.000000D+00 E= 7.762722D-01
MO Center= 2.2D-01, -1.6D-01, -5.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.484245 2 C px 69 -3.224074 3 C px
44 -2.296614 2 C px 73 2.303277 3 C px
141 -2.152326 9 H s 70 -2.059508 3 C py
131 2.054036 8 H s 139 1.979504 9 H s
121 1.829604 7 H s 74 1.619034 3 C py
Vector 61 Occ=0.000000D+00 E= 8.292058D-01
MO Center= -6.1D-01, 5.3D-01, -9.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.401978 1 C s 68 4.359228 3 C s
41 3.629176 2 C py 43 -2.757885 2 C s
10 -2.697077 1 C s 72 -2.688242 3 C s
45 -2.188144 2 C py 12 -1.663752 1 C py
119 -1.603592 7 H s 121 1.603365 7 H s
Vector 62 Occ=0.000000D+00 E= 8.796983D-01
MO Center= -7.1D-01, 1.7D-01, -1.5D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.491330 2 C s 14 2.376687 1 C s
72 -2.292571 3 C s 10 -2.126704 1 C s
41 1.749885 2 C py 69 -1.519333 3 C px
68 1.251142 3 C s 40 1.116157 2 C px
6 1.098080 1 C s 119 -1.003922 7 H s
Vector 63 Occ=0.000000D+00 E= 9.148545D-01
MO Center= 1.1D+00, -1.1D+00, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.276132 3 C px 39 2.048533 2 C s
70 1.918404 3 C py 73 -1.880434 3 C px
40 -1.820074 2 C px 139 -1.730336 9 H s
141 1.646934 9 H s 44 1.637079 2 C px
129 1.529231 8 H s 131 -1.512854 8 H s
Vector 64 Occ=0.000000D+00 E= 9.350238D-01
MO Center= -1.7D-01, 6.1D-03, 1.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.521818 2 C s 10 -8.271205 1 C s
14 4.617554 1 C s 40 -4.401688 2 C px
41 -4.147342 2 C py 68 -3.395361 3 C s
72 -3.357031 3 C s 11 -3.271809 1 C px
69 3.093018 3 C px 35 -2.704322 2 C s
Vector 65 Occ=0.000000D+00 E= 9.406967D-01
MO Center= -3.1D-01, 3.5D-01, -2.1D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.894563 1 C s 68 -2.171730 3 C s
41 -1.956454 2 C py 42 1.539826 2 C pz
72 1.410372 3 C s 6 -1.126753 1 C s
14 1.034187 1 C s 43 -0.970192 2 C s
27 -0.812198 1 C dyy 86 -0.719300 3 C dyz
Vector 66 Occ=0.000000D+00 E= 9.821794D-01
MO Center= 3.9D-01, -1.8D-02, 9.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.614207 1 C s 43 -2.744413 2 C s
40 -2.178456 2 C px 10 -1.874225 1 C s
68 1.771766 3 C s 39 1.655078 2 C s
44 1.352960 2 C px 28 1.238783 1 C dyz
11 -1.101926 1 C px 99 1.074049 5 H s
Vector 67 Occ=0.000000D+00 E= 1.012370D+00
MO Center= 6.5D-01, -5.9D-01, 6.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.785792 2 C s 41 -2.109109 2 C py
68 -1.714093 3 C s 71 1.360987 3 C pz
12 1.187957 1 C py 137 -1.145472 8 H pz
10 -0.869161 1 C s 35 -0.857361 2 C s
42 -0.807415 2 C pz 99 -0.801222 5 H s
Vector 68 Occ=0.000000D+00 E= 1.030812D+00
MO Center= 6.9D-02, 3.6D-02, 5.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.236108 3 C s 43 -4.768884 2 C s
40 3.908469 2 C px 10 3.823522 1 C s
68 -2.817258 3 C s 41 -2.754152 2 C py
45 2.227713 2 C py 39 1.647759 2 C s
12 1.590550 1 C py 99 -1.567095 5 H s
Vector 69 Occ=0.000000D+00 E= 1.087060D+00
MO Center= -4.3D-01, 5.0D-02, -1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.655553 2 C s 68 -6.589001 3 C s
14 -5.687533 1 C s 72 -5.072639 3 C s
45 -2.661959 2 C py 70 -2.380662 3 C py
35 2.216974 2 C s 40 1.631800 2 C px
69 1.634292 3 C px 53 1.599328 2 C dxx
Vector 70 Occ=0.000000D+00 E= 1.118122D+00
MO Center= -3.1D-02, -2.8D-02, -5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.066862 2 C s 10 -3.300570 1 C s
41 -1.869429 2 C py 13 1.690418 1 C pz
35 -1.517542 2 C s 86 1.461871 3 C dyz
64 -1.353073 3 C s 87 -1.299678 3 C dzz
42 -1.272307 2 C pz 6 1.132991 1 C s
Vector 71 Occ=0.000000D+00 E= 1.144505D+00
MO Center= -3.2D-01, 1.0D-01, -1.8D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.182765 3 C s 13 -2.991378 1 C pz
43 -2.887200 2 C s 10 2.598372 1 C s
45 2.584132 2 C py 40 2.056057 2 C px
41 -1.851231 2 C py 64 -1.844478 3 C s
42 1.772282 2 C pz 11 1.659480 1 C px
Vector 72 Occ=0.000000D+00 E= 1.168488D+00
MO Center= -1.7D-01, 2.4D-02, 1.0D-03, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.477673 1 C s 43 -2.494323 2 C s
64 2.483167 3 C s 40 -2.351423 2 C px
41 2.279498 2 C py 44 2.276806 2 C px
13 -2.259239 1 C pz 12 -1.997715 1 C py
89 -1.845210 4 H s 82 1.725365 3 C dxx
Vector 73 Occ=0.000000D+00 E= 1.173816D+00
MO Center= -6.5D-01, 9.1D-02, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.730165 2 C s 68 -5.154466 3 C s
10 -4.155444 1 C s 14 -4.153390 1 C s
12 3.302009 1 C py 72 -2.953008 3 C s
39 2.743341 2 C s 41 -2.535589 2 C py
69 1.927356 3 C px 40 -1.853312 2 C px
Vector 74 Occ=0.000000D+00 E= 1.208677D+00
MO Center= -8.0D-01, 1.4D-01, -6.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.709820 3 C s 10 6.668315 1 C s
72 4.583570 3 C s 11 4.367027 1 C px
43 -3.995334 2 C s 64 3.599232 3 C s
35 -2.986397 2 C s 56 -2.625295 2 C dyy
85 2.444507 3 C dyy 82 2.369994 3 C dxx
Vector 75 Occ=0.000000D+00 E= 1.233405D+00
MO Center= 3.5D-03, 6.4D-02, -7.6D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.282786 3 C s 43 4.173926 2 C s
10 4.024944 1 C s 14 -2.096219 1 C s
35 2.086828 2 C s 70 -1.956508 3 C py
69 1.904765 3 C px 6 -1.815888 1 C s
41 -1.743830 2 C py 53 1.515213 2 C dxx
Vector 76 Occ=0.000000D+00 E= 1.287659D+00
MO Center= 4.1D-01, 7.8D-03, 2.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.166156 3 C s 10 1.709220 1 C s
11 1.573227 1 C px 83 -1.502988 3 C dxy
53 -1.456829 2 C dxx 130 -1.443951 8 H s
26 1.364489 1 C dxz 35 -1.281668 2 C s
129 1.219072 8 H s 72 -1.187896 3 C s
Vector 77 Occ=0.000000D+00 E= 1.308474D+00
MO Center= -1.2D-01, -3.6D-02, 3.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -12.116015 3 C s 10 11.493112 1 C s
72 9.773190 3 C s 43 -7.819619 2 C s
40 6.975833 2 C px 70 -5.101155 3 C py
39 4.538358 2 C s 41 -4.049717 2 C py
11 2.945661 1 C px 29 -2.784519 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.331018D+00
MO Center= -2.3D-01, 2.7D-01, -1.4D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.139569 1 C s 39 -5.235221 2 C s
40 3.170875 2 C px 43 3.005638 2 C s
72 -2.540136 3 C s 14 -2.220016 1 C s
27 -1.813425 1 C dyy 69 -1.580305 3 C px
35 1.431860 2 C s 13 -1.421870 1 C pz
Vector 79 Occ=0.000000D+00 E= 1.356975D+00
MO Center= -2.9D-01, 2.8D-01, -1.5D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.000571 2 C s 10 -4.334831 1 C s
68 4.227855 3 C s 64 -2.149240 3 C s
43 -2.131621 2 C s 40 -2.048137 2 C px
82 -1.852038 3 C dxx 54 -1.754707 2 C dxy
100 1.736385 5 H s 57 1.628708 2 C dyz
Vector 80 Occ=0.000000D+00 E= 1.385165D+00
MO Center= -1.5D-01, 1.7D-01, -3.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 14.680003 2 C s 43 -13.291427 2 C s
72 10.759798 3 C s 68 -9.542434 3 C s
41 -3.439257 2 C py 35 -3.082662 2 C s
58 -2.758305 2 C dzz 70 -2.584007 3 C py
64 2.379908 3 C s 45 2.316187 2 C py
Vector 81 Occ=0.000000D+00 E= 1.395313D+00
MO Center= -7.7D-01, 2.9D-01, 6.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.194518 2 C s 6 -3.113205 1 C s
72 -3.018812 3 C s 24 -2.919388 1 C dxx
27 -2.622186 1 C dyy 40 -2.164974 2 C px
10 2.111173 1 C s 99 1.766361 5 H s
13 1.756822 1 C pz 56 -1.704811 2 C dyy
Vector 82 Occ=0.000000D+00 E= 1.424147D+00
MO Center= 1.8D-01, 1.6D-01, 9.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.540338 2 C s 43 -7.286734 2 C s
72 5.353989 3 C s 99 -2.305522 5 H s
129 2.103567 8 H s 10 -2.059443 1 C s
12 2.055007 1 C py 83 -1.900571 3 C dxy
69 1.738883 3 C px 140 -1.739904 9 H s
Vector 83 Occ=0.000000D+00 E= 1.442650D+00
MO Center= -6.8D-01, 2.3D-01, -2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.029520 1 C s 39 -4.968697 2 C s
28 3.612388 1 C dyz 68 3.430079 3 C s
109 3.150425 6 H s 29 -2.876697 1 C dzz
72 -2.740863 3 C s 6 -2.677940 1 C s
89 -2.641811 4 H s 43 2.309793 2 C s
Vector 84 Occ=0.000000D+00 E= 1.453017D+00
MO Center= 3.3D-01, 6.3D-03, -4.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.250495 2 C s 41 -3.999227 2 C py
44 -3.855589 2 C px 10 -3.765954 1 C s
43 -3.110732 2 C s 69 3.078280 3 C px
72 2.949810 3 C s 74 2.921401 3 C py
70 -2.678479 3 C py 140 -2.634539 9 H s
Vector 85 Occ=0.000000D+00 E= 1.483813D+00
MO Center= 4.1D-01, -2.6D-01, 8.7D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.988305 3 C s 10 9.382096 1 C s
39 -8.406711 2 C s 72 -5.923478 3 C s
85 -4.644541 3 C dyy 64 -4.313013 3 C s
6 -3.861022 1 C s 35 3.875929 2 C s
29 -3.301102 1 C dzz 82 -3.080924 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.509061D+00
MO Center= 4.5D-01, -9.0D-01, 9.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.608437 1 C s 68 7.899867 3 C s
44 5.914058 2 C px 43 -5.292497 2 C s
39 -4.400582 2 C s 130 -3.878414 8 H s
10 3.323718 1 C s 73 -2.851654 3 C px
121 -2.739235 7 H s 129 -2.686787 8 H s
Vector 87 Occ=0.000000D+00 E= 1.521123D+00
MO Center= -1.2D-01, 1.3D-01, 2.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.503631 2 C s 14 3.742254 1 C s
26 -3.687951 1 C dxz 109 -3.056689 6 H s
43 -2.907441 2 C s 44 2.091316 2 C px
55 -1.888633 2 C dxz 117 1.850496 6 H pz
110 -1.792473 6 H s 10 1.703877 1 C s
Vector 88 Occ=0.000000D+00 E= 1.534333D+00
MO Center= 4.3D-03, 1.4D-01, -1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.718648 2 C s 14 -10.390864 1 C s
39 -8.610683 2 C s 10 -6.410864 1 C s
72 -5.149733 3 C s 44 -4.639100 2 C px
73 3.872836 3 C px 45 -3.494954 2 C py
120 2.867412 7 H s 68 2.846894 3 C s
Vector 89 Occ=0.000000D+00 E= 1.547460D+00
MO Center= -4.0D-01, -1.2D-01, -3.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.972632 1 C s 39 -4.825085 2 C s
14 4.796011 1 C s 90 -2.716693 4 H s
73 2.637319 3 C px 110 -2.525209 6 H s
45 -2.298263 2 C py 120 2.264458 7 H s
83 -2.233882 3 C dxy 129 2.100217 8 H s
Vector 90 Occ=0.000000D+00 E= 1.601705D+00
MO Center= -4.0D-01, 5.4D-02, -2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.524787 2 C s 6 5.930043 1 C s
10 -5.598340 1 C s 14 5.534895 1 C s
68 -4.709160 3 C s 27 4.058224 1 C dyy
43 -3.969921 2 C s 99 -3.826119 5 H s
29 3.584040 1 C dzz 139 3.049675 9 H s
Vector 91 Occ=0.000000D+00 E= 1.687947D+00
MO Center= -3.9D-01, 3.2D-01, 8.4D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.035762 1 C s 54 4.797732 2 C dxy
68 4.660248 3 C s 10 -4.310345 1 C s
6 4.249064 1 C s 72 -4.158181 3 C s
25 3.654253 1 C dxy 27 3.373674 1 C dyy
89 -2.834136 4 H s 24 2.644143 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.880287D+00
MO Center= 1.7D-01, -9.7D-02, 5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.451314 7 H s 56 -7.644709 2 C dyy
82 7.009321 3 C dxx 139 -6.726305 9 H s
54 -6.207019 2 C dxy 10 -5.041653 1 C s
39 4.579097 2 C s 35 -4.553232 2 C s
68 -3.541550 3 C s 64 3.320903 3 C s
Vector 93 Occ=0.000000D+00 E= 1.971191D+00
MO Center= 4.9D-01, -3.0D-02, 5.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.588407 2 C dxx 129 6.477587 8 H s
64 -6.245092 3 C s 85 -5.954192 3 C dyy
43 5.857248 2 C s 6 -5.393583 1 C s
10 4.960528 1 C s 14 -4.966426 1 C s
82 -4.944346 3 C dxx 35 4.484037 2 C s
Vector 94 Occ=0.000000D+00 E= 2.623458D+00
MO Center= -1.0D+00, -5.5D-02, -1.9D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.071621 4 H s 39 2.770229 2 C s
68 -2.326755 3 C s 109 -2.122228 6 H s
10 -1.676528 1 C s 119 1.662239 7 H s
139 -1.587480 9 H s 82 1.554625 3 C dxx
56 -1.457925 2 C dyy 13 1.427024 1 C pz
Vector 95 Occ=0.000000D+00 E= 2.649205D+00
MO Center= -1.0D+00, 6.5D-01, -1.6D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.765586 2 C s 72 -4.897483 3 C s
99 -3.617406 5 H s 39 -2.335933 2 C s
14 -2.308236 1 C s 109 1.696641 6 H s
12 1.577596 1 C py 45 -1.435797 2 C py
13 -1.244819 1 C pz 98 1.244827 5 H s
Vector 96 Occ=0.000000D+00 E= 2.735224D+00
MO Center= 3.4D-01, -2.6D-01, 9.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.808467 7 H s 129 -3.779468 8 H s
10 -2.942089 1 C s 14 2.747033 1 C s
39 2.351136 2 C s 35 -1.922975 2 C s
64 1.913025 3 C s 72 -1.802720 3 C s
56 -1.734781 2 C dyy 82 1.422677 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768870D+00
MO Center= 4.7D-01, 1.2D-02, 1.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.185349 2 C pz 14 1.175333 1 C s
99 1.157877 5 H s 43 -1.120280 2 C s
67 1.013185 3 C pz 34 -0.938674 2 C pz
26 -0.883762 1 C dxz 68 0.860441 3 C s
63 -0.818401 3 C pz 12 -0.662002 1 C py
Vector 98 Occ=0.000000D+00 E= 2.829220D+00
MO Center= 1.3D+00, -2.8D-01, 1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.370506 3 C s 139 4.780963 9 H s
43 -4.310773 2 C s 45 2.455850 2 C py
119 2.326037 7 H s 64 -2.226431 3 C s
41 -1.972276 2 C py 68 -1.980032 3 C s
85 -1.975355 3 C dyy 129 1.928234 8 H s
Vector 99 Occ=0.000000D+00 E= 2.888494D+00
MO Center= 6.0D-01, -3.2D-01, 4.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.382276 4 H s 67 -1.245270 3 C pz
38 1.212373 2 C pz 72 1.047466 3 C s
43 -0.994609 2 C s 63 0.869958 3 C pz
34 -0.827275 2 C pz 139 0.763517 9 H s
129 0.683399 8 H s 12 0.659453 1 C py
Vector 100 Occ=0.000000D+00 E= 2.971594D+00
MO Center= 3.8D-01, -1.6D-01, 3.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.234922 2 C s 14 3.608040 1 C s
43 -3.413856 2 C s 69 3.273306 3 C px
129 3.285465 8 H s 41 -3.058406 2 C py
40 -2.462544 2 C px 119 2.118666 7 H s
10 -1.940369 1 C s 72 1.862926 3 C s
Vector 101 Occ=0.000000D+00 E= 3.024535D+00
MO Center= -7.7D-01, 9.5D-02, -1.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.372430 1 C s 6 -4.572904 1 C s
109 4.595244 6 H s 89 4.194074 4 H s
99 3.963732 5 H s 64 -3.388014 3 C s
35 2.928556 2 C s 119 -2.881864 7 H s
139 2.877429 9 H s 129 2.822805 8 H s
Vector 102 Occ=0.000000D+00 E= 3.099393D+00
MO Center= 2.5D-02, -9.2D-02, -7.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.410598 4 H s 12 1.262666 1 C py
129 1.090933 8 H s 64 -1.071570 3 C s
119 -1.015861 7 H s 139 0.992223 9 H s
82 -0.932039 3 C dxx 51 0.922627 2 C dyz
35 0.904895 2 C s 6 -0.899367 1 C s
Vector 103 Occ=0.000000D+00 E= 3.145500D+00
MO Center= -2.0D-01, -2.0D-02, 2.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.447577 1 C s 43 2.160447 2 C s
72 -2.058209 3 C s 39 -1.998684 2 C s
119 -1.849424 7 H s 40 1.590295 2 C px
109 1.565944 6 H s 85 -1.494494 3 C dyy
35 1.477514 2 C s 54 1.102502 2 C dxy
Vector 104 Occ=0.000000D+00 E= 3.161483D+00
MO Center= 3.9D-01, -1.6D-01, 5.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.526202 1 C s 53 2.092692 2 C dxx
119 -2.082637 7 H s 35 1.958585 2 C s
85 -1.732383 3 C dyy 40 1.493125 2 C px
70 -1.419857 3 C py 64 -1.346117 3 C s
139 1.256143 9 H s 6 -1.150413 1 C s
Vector 105 Occ=0.000000D+00 E= 3.174820D+00
MO Center= 1.6D-01, -2.1D-01, 5.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.451048 6 H s 13 -1.476045 1 C pz
26 1.339964 1 C dxz 10 -1.163128 1 C s
80 0.911716 3 C dyz 9 -0.788932 1 C pz
49 0.731947 2 C dxz 68 0.733125 3 C s
78 0.697447 3 C dxz 70 0.665993 3 C py
Vector 106 Occ=0.000000D+00 E= 3.194358D+00
MO Center= 3.2D-01, -2.3D-02, 3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.162933 3 C s 64 -2.424551 3 C s
119 -2.323487 7 H s 10 1.996781 1 C s
139 1.886695 9 H s 82 -1.703304 3 C dxx
69 -1.536038 3 C px 99 -1.513170 5 H s
40 1.405370 2 C px 54 -1.317945 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.221564D+00
MO Center= -5.9D-01, 6.8D-02, -8.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.336345 3 C s 89 1.784676 4 H s
26 -1.213799 1 C dxz 28 -1.210220 1 C dyz
25 -0.936676 1 C dxy 41 0.873325 2 C py
20 0.848099 1 C dxz 83 -0.762156 3 C dxy
39 -0.718986 2 C s 70 0.700171 3 C py
Vector 108 Occ=0.000000D+00 E= 3.306380D+00
MO Center= 4.4D-02, 1.0D-01, 2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.828427 2 C px 10 1.606992 1 C s
43 -1.542859 2 C s 68 1.531143 3 C s
119 -1.492087 7 H s 69 -1.415762 3 C px
83 -1.240118 3 C dxy 41 0.969259 2 C py
11 0.944203 1 C px 109 0.830502 6 H s
Vector 109 Occ=0.000000D+00 E= 3.379346D+00
MO Center= 4.3D-01, 2.4D-01, 2.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.914966 1 C s 39 -3.010463 2 C s
40 2.724502 2 C px 85 -2.039054 3 C dyy
129 1.736977 8 H s 120 -1.622844 7 H s
53 1.598094 2 C dxx 35 1.558878 2 C s
83 -1.517304 3 C dxy 45 1.503683 2 C py
Vector 110 Occ=0.000000D+00 E= 3.404251D+00
MO Center= -7.5D-02, -1.0D-01, 1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.644429 1 C s 72 3.892848 3 C s
43 -3.282823 2 C s 40 3.207326 2 C px
68 -2.125325 3 C s 11 2.039704 1 C px
27 -1.275138 1 C dyy 70 -1.267099 3 C py
45 1.254194 2 C py 6 -1.232755 1 C s
Vector 111 Occ=0.000000D+00 E= 3.425707D+00
MO Center= 1.6D-01, -6.3D-02, 3.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.644163 1 C s 68 -4.623960 3 C s
72 4.246607 3 C s 43 -2.771923 2 C s
40 2.420689 2 C px 11 2.221444 1 C px
44 -1.851493 2 C px 6 -1.818286 1 C s
41 -1.657349 2 C py 29 -1.623598 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.497716D+00
MO Center= -4.2D-01, 8.6D-02, -7.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.856238 9 H s 68 -2.461480 3 C s
39 2.123791 2 C s 41 -1.922533 2 C py
25 1.864711 1 C dxy 64 -1.804514 3 C s
82 -1.536079 3 C dxx 89 -1.447737 4 H s
145 -1.401811 9 H px 65 -1.373951 3 C px
Vector 113 Occ=0.000000D+00 E= 3.527358D+00
MO Center= -2.4D-01, 1.1D-01, -4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.033903 1 C pz 89 2.043441 4 H s
72 -2.008498 3 C s 43 1.970717 2 C s
99 1.742315 5 H s 9 1.617719 1 C pz
27 -1.590634 1 C dyy 129 -1.575926 8 H s
55 1.414139 2 C dxz 6 -1.305745 1 C s
Vector 114 Occ=0.000000D+00 E= 3.574147D+00
MO Center= -5.0D-01, 1.5D-01, -4.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.391460 4 H s 68 -2.196340 3 C s
9 2.125082 1 C pz 39 2.128249 2 C s
109 -1.962251 6 H s 26 -1.779640 1 C dxz
12 1.229129 1 C py 8 1.218818 1 C py
28 -1.140952 1 C dyz 41 -1.055952 2 C py
Vector 115 Occ=0.000000D+00 E= 3.596806D+00
MO Center= 1.2D-02, -8.5D-02, 4.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.623228 6 H s 39 2.505203 2 C s
43 -2.377693 2 C s 119 -1.962309 7 H s
66 -1.922359 3 C py 129 -1.841002 8 H s
9 -1.818700 1 C pz 35 1.624986 2 C s
83 1.409772 3 C dxy 99 -1.411506 5 H s
Vector 116 Occ=0.000000D+00 E= 3.627060D+00
MO Center= -5.3D-01, 2.3D-01, -3.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.181650 5 H s 8 -2.563030 1 C py
12 -2.498355 1 C py 28 2.454641 1 C dyz
14 2.300922 1 C s 89 -1.892487 4 H s
44 1.597762 2 C px 129 -1.519622 8 H s
54 -1.370355 2 C dxy 82 1.370946 3 C dxx
Vector 117 Occ=0.000000D+00 E= 3.664169D+00
MO Center= -8.9D-02, 3.6D-02, 1.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.376624 8 H s 64 -3.961261 3 C s
85 -3.652918 3 C dyy 53 3.485222 2 C dxx
119 -3.321337 7 H s 14 3.167317 1 C s
43 -3.147935 2 C s 39 2.937615 2 C s
83 -2.545250 3 C dxy 35 2.531004 2 C s
Vector 118 Occ=0.000000D+00 E= 3.670149D+00
MO Center= 2.6D-01, -8.7D-02, 7.6D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.608718 3 C s 139 -2.229338 9 H s
129 -2.191960 8 H s 82 1.929774 3 C dxx
85 1.651197 3 C dyy 43 1.622151 2 C s
53 -1.615246 2 C dxx 89 -1.571348 4 H s
39 -1.532516 2 C s 35 -1.087315 2 C s
Vector 119 Occ=0.000000D+00 E= 3.726300D+00
MO Center= -1.1D-01, 1.3D-01, -4.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.259471 7 H s 54 -2.852973 2 C dxy
37 -2.247577 2 C py 43 -1.984880 2 C s
72 1.924411 3 C s 25 -1.888684 1 C dxy
56 -1.550923 2 C dyy 99 -1.511813 5 H s
139 1.453656 9 H s 35 -1.307427 2 C s
Vector 120 Occ=0.000000D+00 E= 3.777100D+00
MO Center= 1.6D-01, -9.1D-02, 6.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.925548 2 C dxy 68 2.905203 3 C s
83 -2.735053 3 C dxy 139 2.479069 9 H s
41 2.456019 2 C py 39 -2.373570 2 C s
70 2.316531 3 C py 37 2.091118 2 C py
14 2.064071 1 C s 119 -1.973603 7 H s
Vector 121 Occ=0.000000D+00 E= 3.812502D+00
MO Center= -1.0D+00, 2.5D-01, -1.9D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.624055 2 C s 56 2.064069 2 C dyy
14 -1.874382 1 C s 119 -1.875855 7 H s
129 -1.601223 8 H s 72 -1.566807 3 C s
83 1.352722 3 C dxy 35 1.274045 2 C s
6 1.109590 1 C s 39 -1.036115 2 C s
Vector 122 Occ=0.000000D+00 E= 3.835701D+00
MO Center= 1.7D-01, -5.8D-02, -1.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.661706 9 H s 82 3.409098 3 C dxx
119 2.895757 7 H s 56 -2.877159 2 C dyy
65 1.810802 3 C px 6 -1.782977 1 C s
54 -1.712516 2 C dxy 64 1.478341 3 C s
109 1.436333 6 H s 145 1.296012 9 H px
Vector 123 Occ=0.000000D+00 E= 3.937286D+00
MO Center= 9.7D-01, -3.1D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -0.764770 3 C s 43 0.754822 2 C s
134 -0.646829 8 H pz 144 -0.645274 9 H pz
124 -0.632997 7 H pz 137 0.558239 8 H pz
55 -0.549264 2 C dxz 6 -0.529130 1 C s
127 0.531345 7 H pz 53 0.525212 2 C dxx
Vector 124 Occ=0.000000D+00 E= 3.946686D+00
MO Center= 6.2D-01, -4.0D-01, 4.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.401065 1 C s 43 -1.205399 2 C s
10 1.165373 1 C s 68 -1.041558 3 C s
65 -0.850903 3 C px 143 0.754488 9 H py
53 0.747672 2 C dxx 139 0.744468 9 H s
6 -0.685504 1 C s 56 -0.675947 2 C dyy
Vector 125 Occ=0.000000D+00 E= 3.959801D+00
MO Center= -1.1D+00, -6.0D-03, 1.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.230519 3 C s 43 -1.058882 2 C s
26 -0.885967 1 C dxz 72 0.877810 3 C s
92 0.711971 4 H px 112 -0.676768 6 H px
39 -0.670784 2 C s 9 0.614329 1 C pz
89 0.586971 4 H s 117 0.532443 6 H pz
Vector 126 Occ=0.000000D+00 E= 3.995241D+00
MO Center= 1.1D+00, -9.9D-01, 1.6D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.908040 3 C dxz 78 0.861245 3 C dxz
134 0.739306 8 H pz 144 -0.714366 9 H pz
137 -0.665426 8 H pz 147 0.631258 9 H pz
86 -0.621373 3 C dyz 80 0.609398 3 C dyz
72 -0.423868 3 C s 54 0.284208 2 C dxy
Vector 127 Occ=0.000000D+00 E= 4.012010D+00
MO Center= 7.5D-01, 2.8D-01, 5.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.064909 2 C s 72 -0.947514 3 C s
124 -0.845313 7 H pz 57 -0.779289 2 C dyz
127 0.771648 7 H pz 51 0.688458 2 C dyz
144 0.514087 9 H pz 147 -0.468061 9 H pz
134 0.464506 8 H pz 84 0.434152 3 C dxz
Vector 128 Occ=0.000000D+00 E= 4.045405D+00
MO Center= -6.8D-01, 2.7D-01, -1.1D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.875625 1 C s 39 -2.993340 2 C s
72 -2.191274 3 C s 68 2.076707 3 C s
119 1.418216 7 H s 36 -1.385632 2 C px
11 -1.372273 1 C px 7 -1.299641 1 C px
139 -1.221139 9 H s 90 -1.205417 4 H s
Vector 129 Occ=0.000000D+00 E= 4.075581D+00
MO Center= -8.6D-01, 4.5D-01, -3.0D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.892074 3 C s 43 3.746466 2 C s
45 -1.830591 2 C py 54 1.697385 2 C dxy
82 -1.232796 3 C dxx 139 1.187965 9 H s
6 1.076270 1 C s 40 -1.061229 2 C px
10 -0.981534 1 C s 39 -0.953051 2 C s
Vector 130 Occ=0.000000D+00 E= 4.112513D+00
MO Center= -7.0D-01, 4.7D-01, -4.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.362481 2 C s 40 -1.214438 2 C px
10 -1.124718 1 C s 56 -1.037928 2 C dyy
119 1.029361 7 H s 35 -1.010683 2 C s
14 0.952070 1 C s 28 -0.861117 1 C dyz
64 0.848548 3 C s 68 -0.816604 3 C s
Vector 131 Occ=0.000000D+00 E= 4.118779D+00
MO Center= -5.3D-01, -3.3D-02, -2.8D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.231989 2 C s 10 -1.631186 1 C s
40 -1.288600 2 C px 68 -1.218204 3 C s
56 -1.028194 2 C dyy 35 -0.985866 2 C s
27 0.954987 1 C dyy 69 0.821828 3 C px
119 0.796945 7 H s 13 0.739239 1 C pz
Vector 132 Occ=0.000000D+00 E= 4.160200D+00
MO Center= -5.7D-01, 1.6D-01, 1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.566494 7 H s 56 1.530132 2 C dyy
129 -1.512074 8 H s 85 1.469316 3 C dyy
54 1.438130 2 C dxy 53 -1.331884 2 C dxx
12 -1.156979 1 C py 83 1.134632 3 C dxy
39 -0.971272 2 C s 40 0.963918 2 C px
Vector 133 Occ=0.000000D+00 E= 4.211394D+00
MO Center= -2.2D-01, 5.6D-01, -7.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -3.700827 3 C s 10 3.558570 1 C s
40 2.216482 2 C px 41 -1.903411 2 C py
11 1.638648 1 C px 72 1.481294 3 C s
70 -1.346991 3 C py 54 0.935907 2 C dxy
44 -0.841010 2 C px 122 0.789184 7 H px
Vector 134 Occ=0.000000D+00 E= 4.255143D+00
MO Center= -8.1D-02, -1.9D-01, 8.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.557740 2 C s 68 -5.482848 3 C s
72 2.430767 3 C s 43 -2.302632 2 C s
35 -2.272744 2 C s 41 -2.221706 2 C py
64 2.219480 3 C s 119 2.140512 7 H s
53 -1.855660 2 C dxx 70 -1.807251 3 C py
Vector 135 Occ=0.000000D+00 E= 4.435559D+00
MO Center= 1.3D-03, 2.2D-03, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.253723 2 C s 139 2.856236 9 H s
68 -2.447788 3 C s 14 2.339646 1 C s
43 -2.282963 2 C s 82 -2.147209 3 C dxx
119 -1.958624 7 H s 129 1.699540 8 H s
54 1.468461 2 C dxy 145 -1.274221 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641167D+00
MO Center= 7.1D-01, -3.6D-01, 9.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.330207 1 C s 43 -3.774704 2 C s
129 -2.378434 8 H s 68 2.344406 3 C s
44 1.906182 2 C px 53 -1.881903 2 C dxx
85 1.885532 3 C dyy 35 -1.745700 2 C s
139 -1.687434 9 H s 6 1.506276 1 C s
Vector 137 Occ=0.000000D+00 E= 4.904514D+00
MO Center= 6.2D-02, 3.2D-01, 6.7D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.071533 2 C dxx 6 -1.881104 1 C s
139 1.787963 9 H s 7 -1.649876 1 C px
10 1.575336 1 C s 24 -1.567673 1 C dxx
36 -1.428891 2 C px 64 -1.359571 3 C s
82 -1.341849 3 C dxx 14 -1.322727 1 C s
Vector 138 Occ=0.000000D+00 E= 5.061409D+00
MO Center= -5.2D-01, -3.4D-01, -1.4D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.464986 2 C px 14 1.256666 1 C s
73 -1.055736 3 C px 9 -0.934328 1 C pz
130 -0.874443 8 H s 22 0.863041 1 C dyz
89 -0.823963 4 H s 66 0.784687 3 C py
74 -0.781289 3 C py 140 0.752566 9 H s
Vector 139 Occ=0.000000D+00 E= 5.084541D+00
MO Center= -9.5D-01, 2.2D-01, 1.5D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.966134 2 C s 72 -2.517808 3 C s
119 1.322227 7 H s 9 -1.198123 1 C pz
73 1.192780 3 C px 45 -1.092914 2 C py
99 -0.955986 5 H s 20 0.908578 1 C dxz
56 -0.905922 2 C dyy 39 -0.847196 2 C s
Vector 140 Occ=0.000000D+00 E= 5.135304D+00
MO Center= -4.6D-01, 2.4D-02, -2.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.493619 2 C dxy 119 -1.513008 7 H s
66 1.353678 3 C py 44 1.316433 2 C px
8 1.304294 1 C py 82 -1.004181 3 C dxx
14 0.995193 1 C s 139 0.945497 9 H s
74 -0.892078 3 C py 22 -0.859492 1 C dyz
Vector 141 Occ=0.000000D+00 E= 5.191176D+00
MO Center= 9.1D-01, -8.7D-03, 9.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.390447 2 C py 66 2.103701 3 C py
43 -2.071010 2 C s 83 -1.938600 3 C dxy
65 -1.824260 3 C px 35 -1.489062 2 C s
54 1.445601 2 C dxy 39 1.399432 2 C s
72 1.337928 3 C s 48 1.264403 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.650842D+00
MO Center= 6.9D-01, -2.1D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.328796 3 C s 39 4.631077 2 C s
35 4.483717 2 C s 43 -4.336192 2 C s
68 3.422491 3 C s 14 2.806680 1 C s
76 -2.282238 3 C dxx 79 -2.256841 3 C dyy
81 -2.262509 3 C dzz 47 -2.230331 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.812494D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.055694 1 C s 6 6.596949 1 C s
21 -3.153711 1 C dyy 23 -3.164357 1 C dzz
18 -3.122823 1 C dxx 27 -2.515067 1 C dyy
43 -2.482358 2 C s 29 -2.426912 1 C dzz
24 -2.400435 1 C dxx 2 -1.789954 1 C s
Vector 144 Occ=0.000000D+00 E= 8.952200D+00
MO Center= 6.1D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.820449 2 C s 68 -5.907396 3 C s
35 4.374320 2 C s 64 -4.288972 3 C s
72 3.302474 3 C s 43 -3.247877 2 C s
10 -2.514661 1 C s 50 -2.304166 2 C dyy
52 -2.292906 2 C dzz 47 -2.258799 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.462816D+01
MO Center= 6.7D-01, -2.4D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.126582 2 C s 39 5.058562 2 C s
64 4.938961 3 C s 68 4.582300 3 C s
35 3.549276 2 C s 14 3.344077 1 C s
60 -3.266673 3 C s 31 -2.903545 2 C s
53 -2.028408 2 C dxx 56 -2.003168 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531654D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.601683 1 C s 6 5.809131 1 C s
2 -4.456164 1 C s 27 -2.809125 1 C dyy
23 -2.734119 1 C dzz 21 -2.716435 1 C dyy
18 -2.681132 1 C dxx 24 -2.649209 1 C dxx
29 -2.610357 1 C dzz 39 -2.526393 2 C s
Vector 147 Occ=0.000000D+00 E= 3.563195D+01
MO Center= 6.5D-01, -1.4D-01, 7.4D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.225020 2 C s 68 -6.946867 3 C s
43 -4.849063 2 C s 72 4.456513 3 C s
35 4.177631 2 C s 64 -3.785196 3 C s
31 -3.395350 2 C s 60 3.067593 3 C s
53 -2.439882 2 C dxx 58 -2.318423 2 C dzz
center of mass
--------------
x = 0.05154492 y = -0.00311591 z = 0.00583659
moments of inertia (a.u.)
------------------
69.542665613744 59.632770709686 -19.472059831504
59.632770709686 165.291445951584 9.892410104999
-19.472059831504 9.892410104999 218.199783895798
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.142536 -0.071268 -0.071268 -0.000000
1 0 1 0 0.071375 0.035687 0.035687 -0.000000
1 0 0 1 -0.008568 -0.004284 -0.004284 -0.000000
2 2 0 0 -14.627947 -58.021388 -58.021388 101.414829
2 1 1 0 0.049118 17.814276 17.814276 -35.579435
2 1 0 1 0.185335 -6.034221 -6.034221 12.253777
2 0 2 0 -14.277226 -28.827956 -28.827956 43.378686
2 0 1 1 -0.153961 3.039518 3.039518 -6.232997
2 0 0 2 -16.324886 -11.810613 -11.810613 7.296339
Task times cpu: 17.4s wall: 17.5s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17399754 0.38136754 -0.14277608
2 C 6.0000 0.31640746 0.35140654 0.00642592
3 C 6.0000 1.05025346 -0.74473646 0.15802692
4 H 1.0000 -1.51394754 -0.36168046 -0.86774908
5 H 1.0000 -1.50784454 1.35438954 -0.51240308
6 H 1.0000 -1.67497854 0.18900754 0.80564492
7 H 1.0000 0.81588446 1.31558454 -0.00439108
8 H 1.0000 0.60047046 -1.73012046 0.17732792
9 H 1.0000 2.12443546 -0.69540646 0.27150992
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8548826760
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53989
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62063
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12102
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -46.58221
24 Torsion 3 2 1 5 -165.00217
25 Torsion 3 2 1 6 74.48325
26 Torsion 4 1 2 7 133.97582
27 Torsion 5 1 2 7 15.55587
28 Torsion 6 1 2 7 -104.95872
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17399754 0.38136754 -0.14277608
C 0.31640746 0.35140654 0.00642592
C 1.05025346 -0.74473646 0.15802692
H -1.51394754 -0.36168046 -0.86774908
H -1.50784454 1.35438954 -0.51240308
H -1.67497854 0.18900754 0.80564492
H 0.81588446 1.31558454 -0.00439108
H 0.60047046 -1.73012046 0.17732792
H 2.12443546 -0.69540646 0.27150992
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1012.5
Time prior to 1st pass: 1012.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9486664910 -1.89D+02 4.05D-04 8.12D-03 1016.8
d= 0,ls=0.0,diis 2 -117.9502021737 -1.54D-03 5.85D-05 5.56D-05 1021.0
d= 0,ls=0.0,diis 3 -117.9502182318 -1.61D-05 1.27D-05 3.48D-06 1025.2
d= 0,ls=0.0,diis 4 -117.9502181472 8.46D-08 6.84D-06 4.33D-06 1029.3
Total DFT energy = -117.950218147156
One electron energy = -297.131153320821
Coulomb energy = 126.835959433696
Exchange-Corr. energy = -18.509906935984
Nuclear repulsion energy = 70.854882675953
Numeric. integr. density = 24.000002436396
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017833D+01
MO Center= 3.2D-01, 3.5D-01, 6.5D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564824 2 C s 31 0.452876 2 C s
39 0.069197 2 C s 43 -0.048238 2 C s
35 0.030039 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016850D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565124 1 C s 2 0.452967 1 C s
10 0.059026 1 C s 6 0.035190 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016260D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564842 3 C s 60 0.452940 3 C s
68 0.058591 3 C s 64 0.036480 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907073D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343837 2 C s 64 0.256655 3 C s
6 0.253865 1 C s 39 0.137503 2 C s
31 -0.128655 2 C s 68 0.097360 3 C s
60 -0.096720 3 C s 2 -0.093443 1 C s
30 -0.086640 2 C s 10 0.082990 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894821D-01
MO Center= -2.6D-01, 6.0D-03, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341053 1 C s 64 -0.307882 3 C s
10 0.149898 1 C s 2 -0.126053 1 C s
68 -0.115427 3 C s 36 -0.111754 2 C px
60 0.110581 3 C s 99 0.087070 5 H s
1 -0.084105 1 C s 32 -0.080052 2 C px
Vector 6 Occ=2.000000D+00 E=-5.571183D-01
MO Center= 3.8D-01, -7.5D-02, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301372 2 C s 64 -0.233096 3 C s
119 0.138462 7 H s 39 0.134005 2 C s
6 -0.130023 1 C s 129 -0.116423 8 H s
66 0.115485 3 C py 118 0.114306 7 H s
68 -0.109390 3 C s 31 -0.101822 2 C s
Vector 7 Occ=2.000000D+00 E=-4.703191D-01
MO Center= 4.9D-01, -1.1D-02, 2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206298 3 C px 139 0.173880 9 H s
37 0.162372 2 C py 61 0.152064 3 C px
138 0.125515 9 H s 119 0.122377 7 H s
8 0.121103 1 C py 33 0.119782 2 C py
99 0.118568 5 H s 69 0.096984 3 C px
Vector 8 Occ=2.000000D+00 E=-4.277469D-01
MO Center= 7.3D-04, -3.1D-01, 3.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223599 3 C py 129 -0.181612 8 H s
36 0.169210 2 C px 62 0.164202 3 C py
7 -0.158448 1 C px 128 -0.124666 8 H s
37 -0.120358 2 C py 32 0.118955 2 C px
70 0.113509 3 C py 8 -0.112047 1 C py
Vector 9 Occ=2.000000D+00 E=-4.198789D-01
MO Center= -1.2D+00, 2.1D-01, -2.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275023 1 C pz 109 0.206691 6 H s
5 0.196593 1 C pz 89 -0.174358 4 H s
13 0.166627 1 C pz 108 0.146021 6 H s
88 -0.121936 4 H s 38 0.101266 2 C pz
110 0.087581 6 H s 90 -0.074245 4 H s
Vector 10 Occ=2.000000D+00 E=-3.747634D-01
MO Center= -5.0D-01, 3.3D-01, -1.8D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.222024 1 C py 99 0.211451 5 H s
4 0.158547 1 C py 65 -0.158907 3 C px
98 0.151991 5 H s 12 0.149716 1 C py
139 -0.123924 9 H s 37 -0.117728 2 C py
61 -0.116553 3 C px 100 0.114089 5 H s
Vector 11 Occ=2.000000D+00 E=-3.478463D-01
MO Center= 2.9D-01, 7.1D-03, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.185025 7 H s 7 0.170684 1 C px
36 -0.161732 2 C px 129 -0.142432 8 H s
37 -0.135683 2 C py 118 -0.133985 7 H s
139 0.130738 9 H s 3 0.117882 1 C px
66 0.114813 3 C py 32 -0.111290 2 C px
Vector 12 Occ=2.000000D+00 E=-2.618764D-01
MO Center= 5.3D-01, -2.1D-01, 8.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275214 3 C pz 38 0.253702 2 C pz
71 0.235764 3 C pz 42 0.215218 2 C pz
63 0.183098 3 C pz 34 0.168027 2 C pz
109 -0.098105 6 H s 110 -0.085637 6 H s
9 -0.083341 1 C pz 89 0.068791 4 H s
Vector 13 Occ=0.000000D+00 E=-6.220873D-03
MO Center= 4.1D-01, -3.4D-01, 1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.815375 6 H s 46 -0.682927 2 C pz
14 -0.672555 1 C s 75 0.661190 3 C pz
91 -0.612754 4 H s 42 -0.388587 2 C pz
71 0.346875 3 C pz 110 0.293517 6 H s
38 -0.259755 2 C pz 67 0.216445 3 C pz
Vector 14 Occ=0.000000D+00 E=-4.492911D-03
MO Center= -5.9D-01, 4.4D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.786874 1 C s 43 -3.804560 2 C s
72 2.699308 3 C s 44 1.669122 2 C px
121 -1.451654 7 H s 45 1.147366 2 C py
131 -1.104856 8 H s 101 -1.080397 5 H s
91 -1.023519 4 H s 111 -0.880529 6 H s
Vector 15 Occ=0.000000D+00 E= 1.521000D-02
MO Center= 5.0D-01, 4.7D-01, -7.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.344339 1 C s 121 2.607347 7 H s
72 -2.417886 3 C s 141 1.611700 9 H s
45 -1.390664 2 C py 43 -1.367153 2 C s
91 -1.324216 4 H s 111 -1.087627 6 H s
101 -0.596684 5 H s 131 -0.580754 8 H s
Vector 16 Occ=0.000000D+00 E= 1.725858D-02
MO Center= 4.7D-01, -6.5D-01, -1.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -2.276642 8 H s 72 2.169715 3 C s
101 1.782455 5 H s 43 -1.545093 2 C s
141 -1.522795 9 H s 121 1.224594 7 H s
74 -0.580842 3 C py 15 0.488577 1 C px
16 -0.467738 1 C py 45 -0.439808 2 C py
Vector 17 Occ=0.000000D+00 E= 3.826912D-02
MO Center= -1.5D+00, 1.9D-01, 7.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.111343 2 C s 72 -4.351146 3 C s
111 -3.993188 6 H s 91 2.104698 4 H s
101 2.039071 5 H s 17 1.528968 1 C pz
73 1.366794 3 C px 45 -1.287694 2 C py
14 -1.277709 1 C s 131 0.859306 8 H s
Vector 18 Occ=0.000000D+00 E= 4.563760D-02
MO Center= 8.8D-01, -3.8D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.065658 9 H s 43 5.570704 2 C s
131 -5.106521 8 H s 121 -4.835146 7 H s
73 -3.592094 3 C px 44 3.454865 2 C px
74 -3.133436 3 C py 72 -3.018613 3 C s
45 1.778003 2 C py 101 1.223063 5 H s
Vector 19 Occ=0.000000D+00 E= 5.212709D-02
MO Center= -8.0D-01, -1.2D-01, -8.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.639440 2 C s 72 -4.780853 3 C s
101 4.239909 5 H s 91 -3.751497 4 H s
131 3.174666 8 H s 14 -2.450810 1 C s
73 2.128823 3 C px 16 -1.748508 1 C py
141 -1.432983 9 H s 44 -1.115266 2 C px
Vector 20 Occ=0.000000D+00 E= 7.949873D-02
MO Center= -8.1D-01, -1.7D-01, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.663722 3 C s 43 -5.034292 2 C s
45 3.181312 2 C py 14 -2.929402 1 C s
15 -2.546050 1 C px 44 -2.489283 2 C px
74 2.392569 3 C py 16 -2.097765 1 C py
111 -1.907257 6 H s 131 1.613992 8 H s
Vector 21 Occ=0.000000D+00 E= 8.751971D-02
MO Center= 4.5D-01, -2.2D-01, 1.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.718272 2 C s 72 -5.181006 3 C s
14 -2.876874 1 C s 45 -2.398355 2 C py
91 2.377728 4 H s 111 -1.531948 6 H s
16 1.498322 1 C py 121 1.492967 7 H s
73 1.116430 3 C px 75 0.998433 3 C pz
Vector 22 Occ=0.000000D+00 E= 9.080116D-02
MO Center= 7.1D-02, -2.6D-02, 3.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.564908 2 C s 72 -17.148277 3 C s
14 -16.500176 1 C s 45 -8.004857 2 C py
121 7.030621 7 H s 73 6.051267 3 C px
44 -5.326760 2 C px 15 -5.186683 1 C px
141 -3.722088 9 H s 131 2.931552 8 H s
Vector 23 Occ=0.000000D+00 E= 1.088390D-01
MO Center= -4.6D-01, 8.7D-01, 2.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.952930 2 C s 14 -7.177930 1 C s
72 -6.712453 3 C s 91 -3.447864 4 H s
45 -3.390224 2 C py 17 -3.024265 1 C pz
111 2.987410 6 H s 131 2.193238 8 H s
73 2.172535 3 C px 141 -2.108801 9 H s
Vector 24 Occ=0.000000D+00 E= 1.147392D-01
MO Center= 8.5D-02, 2.9D-01, -7.8D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.542460 1 C s 72 -5.751168 3 C s
44 5.018503 2 C px 43 -4.050483 2 C s
45 -3.339524 2 C py 16 2.895207 1 C py
91 1.857752 4 H s 73 -1.767248 3 C px
111 -1.379214 6 H s 68 -1.360380 3 C s
Vector 25 Occ=0.000000D+00 E= 1.234876D-01
MO Center= -8.6D-01, 4.3D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.345491 1 C s 101 -3.568657 5 H s
91 -2.920177 4 H s 141 -2.695561 9 H s
44 2.526143 2 C px 111 -2.241016 6 H s
72 2.190435 3 C s 39 -1.348990 2 C s
68 -1.280923 3 C s 74 -1.261731 3 C py
Vector 26 Occ=0.000000D+00 E= 1.368302D-01
MO Center= 4.0D-01, 6.3D-01, -9.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.544748 1 C s 72 -8.073787 3 C s
121 6.177306 7 H s 45 -5.034135 2 C py
43 -3.157890 2 C s 91 -2.782824 4 H s
141 2.013999 9 H s 74 -1.951279 3 C py
131 -1.649685 8 H s 111 -1.612730 6 H s
Vector 27 Occ=0.000000D+00 E= 1.391138D-01
MO Center= 3.4D-01, -3.7D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.243105 1 C s 72 -9.950550 3 C s
44 8.323283 2 C px 15 5.280653 1 C px
74 -5.239216 3 C py 46 4.530425 2 C pz
111 3.780747 6 H s 17 -3.409660 1 C pz
131 -3.162612 8 H s 43 -2.461588 2 C s
Vector 28 Occ=0.000000D+00 E= 1.403448D-01
MO Center= 3.3D-01, -3.8D-01, -1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.591636 1 C s 72 -12.555652 3 C s
44 6.153586 2 C px 101 -4.368380 5 H s
141 4.174367 9 H s 43 -3.633715 2 C s
16 2.872202 1 C py 131 2.612574 8 H s
73 -2.517379 3 C px 15 2.448964 1 C px
Vector 29 Occ=0.000000D+00 E= 1.442761D-01
MO Center= 5.4D-01, -7.2D-01, 1.5D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.298876 1 C s 72 -21.183041 3 C s
44 17.082891 2 C px 74 -10.000788 3 C py
15 7.832749 1 C px 131 -7.174916 8 H s
45 -5.765851 2 C py 91 4.621665 4 H s
17 2.790233 1 C pz 16 2.602835 1 C py
Vector 30 Occ=0.000000D+00 E= 1.590120D-01
MO Center= 9.6D-01, -5.6D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.978878 3 C px 141 -10.105458 9 H s
72 -9.610057 3 C s 131 8.954435 8 H s
14 8.585814 1 C s 45 -7.840871 2 C py
121 6.789661 7 H s 74 4.275232 3 C py
44 -3.228366 2 C px 43 -2.955635 2 C s
Vector 31 Occ=0.000000D+00 E= 1.690604D-01
MO Center= -1.3D-01, 1.9D-01, 3.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 34.664663 2 C s 72 -33.977181 3 C s
44 7.637177 2 C px 74 -7.254815 3 C py
101 5.981843 5 H s 45 -4.655923 2 C py
121 -4.638671 7 H s 111 -4.580046 6 H s
73 3.893614 3 C px 17 2.995439 1 C pz
Vector 32 Occ=0.000000D+00 E= 1.839659D-01
MO Center= -1.0D+00, 9.4D-02, -4.6D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.446736 3 C s 43 -13.995128 2 C s
45 8.041168 2 C py 74 4.660848 3 C py
91 -4.600137 4 H s 121 -4.179912 7 H s
44 -2.900646 2 C px 111 2.506239 6 H s
131 2.077651 8 H s 90 2.019099 4 H s
Vector 33 Occ=0.000000D+00 E= 2.031327D-01
MO Center= -2.5D-01, -2.0D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 29.973251 3 C s 43 -20.344654 2 C s
45 10.144348 2 C py 44 -8.433644 2 C px
74 7.712698 3 C py 14 -7.139673 1 C s
73 -3.546296 3 C px 68 -2.866867 3 C s
15 -2.747365 1 C px 101 -2.639856 5 H s
Vector 34 Occ=0.000000D+00 E= 2.146807D-01
MO Center= 7.2D-01, -1.8D-01, 4.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.474123 2 C s 14 -33.207711 1 C s
72 -30.902408 3 C s 45 -10.359102 2 C py
44 -10.093654 2 C px 15 -9.290900 1 C px
121 5.162098 7 H s 73 4.036659 3 C px
140 3.650878 9 H s 39 -3.631206 2 C s
Vector 35 Occ=0.000000D+00 E= 2.212081D-01
MO Center= -3.4D-01, 4.2D-01, 1.3D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.434576 2 C s 72 -25.028506 3 C s
73 8.209741 3 C px 45 -6.000132 2 C py
141 -3.674296 9 H s 14 -3.382687 1 C s
74 -3.086663 3 C py 110 -2.689868 6 H s
120 -2.539644 7 H s 100 2.460854 5 H s
Vector 36 Occ=0.000000D+00 E= 2.569807D-01
MO Center= -5.1D-01, 1.7D-01, 1.0D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.533047 1 C s 44 15.903014 2 C px
43 -15.139064 2 C s 15 8.003780 1 C px
72 -6.629051 3 C s 74 -6.294706 3 C py
121 -6.171448 7 H s 73 -5.912269 3 C px
131 -5.787744 8 H s 141 4.887344 9 H s
Vector 37 Occ=0.000000D+00 E= 2.963282D-01
MO Center= -9.4D-01, 3.5D-01, -2.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.189615 1 C s 43 -15.742829 2 C s
10 7.865249 1 C s 73 6.575363 3 C px
45 -6.022214 2 C py 121 6.003069 7 H s
39 -5.930463 2 C s 141 -5.275232 9 H s
110 -5.002977 6 H s 90 -4.967393 4 H s
Vector 38 Occ=0.000000D+00 E= 3.466307D-01
MO Center= 2.6D-01, -1.4D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.893225 1 C s 44 14.564816 2 C px
43 -13.500218 2 C s 73 -11.571073 3 C px
45 7.867967 2 C py 131 -7.794445 8 H s
74 -7.367722 3 C py 141 6.747647 9 H s
121 -6.460608 7 H s 10 6.040458 1 C s
Vector 39 Occ=0.000000D+00 E= 3.586313D-01
MO Center= 4.3D-01, -5.7D-01, 5.6D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.769874 3 C s 68 -9.216186 3 C s
43 -8.870356 2 C s 39 7.922390 2 C s
44 -5.830348 2 C px 74 4.835245 3 C py
14 -4.593080 1 C s 41 -4.409507 2 C py
70 -4.017852 3 C py 45 3.962276 2 C py
Vector 40 Occ=0.000000D+00 E= 4.140546D-01
MO Center= 1.2D-01, 3.5D-01, -2.4D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.092880 2 C s 72 -11.084719 3 C s
45 -6.879243 2 C py 68 -5.994456 3 C s
73 4.406834 3 C px 121 3.637053 7 H s
141 -2.912373 9 H s 64 2.568002 3 C s
10 2.270758 1 C s 90 -2.216462 4 H s
Vector 41 Occ=0.000000D+00 E= 4.308279D-01
MO Center= -1.7D-01, -8.4D-02, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.410938 2 C s 14 -9.770832 1 C s
39 -5.697789 2 C s 72 -4.439124 3 C s
10 -3.649832 1 C s 73 -3.454175 3 C px
141 3.347653 9 H s 35 2.688852 2 C s
74 -2.436507 3 C py 130 -2.295266 8 H s
Vector 42 Occ=0.000000D+00 E= 4.373167D-01
MO Center= 4.0D-02, 1.9D-01, 4.9D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.568600 3 C s 43 -7.629755 2 C s
10 5.468978 1 C s 45 4.517892 2 C py
39 -3.611770 2 C s 74 3.247570 3 C py
121 -3.177836 7 H s 120 -2.651233 7 H s
100 -2.426481 5 H s 14 2.268683 1 C s
Vector 43 Occ=0.000000D+00 E= 4.553303D-01
MO Center= -1.1D+00, 4.6D-01, -8.6D-02, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.517569 2 C s 72 -12.399548 3 C s
45 -5.695262 2 C py 17 3.712414 1 C pz
68 -3.623016 3 C s 74 -2.925707 3 C py
110 -2.508521 6 H s 111 -2.520612 6 H s
91 2.349789 4 H s 10 -2.091784 1 C s
Vector 44 Occ=0.000000D+00 E= 4.761738D-01
MO Center= -4.2D-01, 7.7D-02, 8.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.449884 2 C s 72 -9.379681 3 C s
73 2.911729 3 C px 45 -2.797087 2 C py
14 -2.752635 1 C s 16 -2.061898 1 C py
101 1.888043 5 H s 74 -1.721757 3 C py
39 -1.545035 2 C s 10 -1.536305 1 C s
Vector 45 Occ=0.000000D+00 E= 4.960808D-01
MO Center= 4.9D-01, -5.5D-01, 3.1D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.099097 3 C s 43 -13.657388 2 C s
45 6.271813 2 C py 14 4.756096 1 C s
10 4.626534 1 C s 140 -2.921788 9 H s
121 -2.547605 7 H s 16 -2.531155 1 C py
68 -2.320260 3 C s 131 -2.285613 8 H s
Vector 46 Occ=0.000000D+00 E= 5.294154D-01
MO Center= 1.5D-01, -8.0D-02, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.665866 2 C s 10 -10.791772 1 C s
14 -8.756013 1 C s 72 -5.970158 3 C s
6 3.247898 1 C s 120 -3.253345 7 H s
39 2.886856 2 C s 130 2.767946 8 H s
121 -2.329688 7 H s 110 2.211340 6 H s
Vector 47 Occ=0.000000D+00 E= 5.332588D-01
MO Center= 6.5D-01, 5.3D-02, 3.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.475272 2 C s 72 -4.890333 3 C s
14 -4.387659 1 C s 10 -3.883795 1 C s
39 2.134957 2 C s 120 -1.656380 7 H s
100 1.455615 5 H s 13 1.409491 1 C pz
6 1.264233 1 C s 130 1.204614 8 H s
Vector 48 Occ=0.000000D+00 E= 5.440160D-01
MO Center= 6.2D-01, -8.2D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.207445 3 C s 68 11.748445 3 C s
43 6.532218 2 C s 39 -5.823779 2 C s
10 5.063965 1 C s 14 4.555137 1 C s
64 -4.235080 3 C s 44 2.788937 2 C px
35 2.440735 2 C s 85 -2.359300 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.524452D-01
MO Center= -1.0D+00, 2.5D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.235093 1 C s 6 -4.238908 1 C s
68 -3.425487 3 C s 110 -2.932037 6 H s
24 -2.578083 1 C dxx 39 -2.536282 2 C s
27 -2.192551 1 C dyy 100 -2.180347 5 H s
140 2.103103 9 H s 29 -2.044192 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.593434D-01
MO Center= 5.9D-01, 4.2D-01, 1.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.542351 2 C s 39 -9.862397 2 C s
72 -8.269695 3 C s 14 -5.403469 1 C s
10 -3.043585 1 C s 120 2.818071 7 H s
131 2.753784 8 H s 73 2.636872 3 C px
68 2.484737 3 C s 35 2.424104 2 C s
Vector 51 Occ=0.000000D+00 E= 5.700263D-01
MO Center= -6.8D-01, 3.8D-01, -3.6D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.378213 1 C s 68 7.960730 3 C s
44 5.265965 2 C px 72 -4.978246 3 C s
39 -3.575637 2 C s 12 3.446181 1 C py
100 -3.279912 5 H s 101 3.113213 5 H s
121 -2.235766 7 H s 15 2.108669 1 C px
Vector 52 Occ=0.000000D+00 E= 5.747618D-01
MO Center= -1.1D+00, -4.4D-02, -4.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.634170 2 C s 14 -6.081530 1 C s
10 -5.930606 1 C s 72 -4.618994 3 C s
13 3.565690 1 C pz 90 3.191425 4 H s
91 -2.650049 4 H s 111 2.545202 6 H s
44 -2.457165 2 C px 45 -1.903481 2 C py
Vector 53 Occ=0.000000D+00 E= 5.999392D-01
MO Center= 1.8D-01, -1.1D-01, 4.4D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.193105 2 C s 39 -9.095100 2 C s
72 -7.171012 3 C s 14 -5.679696 1 C s
10 5.610742 1 C s 44 -3.586203 2 C px
15 -2.587604 1 C px 40 2.427249 2 C px
68 2.325735 3 C s 11 2.306933 1 C px
Vector 54 Occ=0.000000D+00 E= 6.030615D-01
MO Center= 1.7D-01, 7.3D-02, -3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.391072 2 C s 39 12.246524 2 C s
10 -9.018329 1 C s 72 7.911704 3 C s
44 4.558469 2 C px 14 4.494784 1 C s
45 3.785140 2 C py 15 3.297863 1 C px
11 -3.064295 1 C px 35 -3.012204 2 C s
Vector 55 Occ=0.000000D+00 E= 6.379353D-01
MO Center= 4.0D-01, -3.1D-01, 3.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.292456 1 C s 39 -5.760487 2 C s
43 3.980439 2 C s 72 -3.447566 3 C s
110 -2.251963 6 H s 6 -1.966166 1 C s
35 1.650507 2 C s 40 1.614893 2 C px
13 1.590589 1 C pz 68 1.327822 3 C s
Vector 56 Occ=0.000000D+00 E= 6.822482D-01
MO Center= -1.8D-01, 2.2D-01, -1.8D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.433370 1 C s 43 -11.982945 2 C s
10 -6.371847 1 C s 39 6.069429 2 C s
15 2.786941 1 C px 40 -2.692641 2 C px
11 -2.638619 1 C px 110 -2.176386 6 H s
90 -1.862878 4 H s 69 1.815740 3 C px
Vector 57 Occ=0.000000D+00 E= 6.869861D-01
MO Center= 9.5D-01, -2.6D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.812374 1 C s 43 -11.746903 2 C s
44 10.815093 2 C px 73 -9.427236 3 C px
45 7.471724 2 C py 120 -6.093582 7 H s
72 6.035698 3 C s 130 -5.912421 8 H s
121 -5.502231 7 H s 141 4.935278 9 H s
Vector 58 Occ=0.000000D+00 E= 7.000705D-01
MO Center= -3.4D-01, 6.9D-02, 8.5D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.598156 1 C s 43 -11.254723 2 C s
44 5.860873 2 C px 10 -4.870907 1 C s
15 4.123018 1 C px 40 -3.085910 2 C px
39 3.065364 2 C s 72 -2.909212 3 C s
11 -2.827590 1 C px 90 -2.752835 4 H s
Vector 59 Occ=0.000000D+00 E= 7.200430D-01
MO Center= 7.6D-01, -2.2D-01, 5.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.858664 3 C s 43 -18.834025 2 C s
68 -14.763697 3 C s 39 13.571339 2 C s
74 6.073293 3 C py 70 -6.043052 3 C py
41 -5.937572 2 C py 44 -5.862107 2 C px
45 5.462752 2 C py 40 5.039870 2 C px
Vector 60 Occ=0.000000D+00 E= 7.753962D-01
MO Center= 2.3D-01, -1.5D-01, -4.2D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.579834 2 C px 69 -3.177713 3 C px
44 -2.254365 2 C px 70 -2.225588 3 C py
73 2.163218 3 C px 141 -2.114996 9 H s
139 2.034029 9 H s 131 2.004599 8 H s
43 -1.739199 2 C s 121 1.692054 7 H s
Vector 61 Occ=0.000000D+00 E= 8.374702D-01
MO Center= -7.6D-01, 5.1D-01, -4.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.360164 1 C s 68 4.165720 3 C s
41 3.418038 2 C py 10 -2.586605 1 C s
72 -2.530503 3 C s 43 -2.038531 2 C s
45 -1.992097 2 C py 12 -1.504216 1 C py
121 1.455026 7 H s 119 -1.445520 7 H s
Vector 62 Occ=0.000000D+00 E= 8.817565D-01
MO Center= -6.3D-01, 2.3D-01, -1.9D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.115959 1 C s 72 2.871044 3 C s
14 -2.667385 1 C s 39 -2.410662 2 C s
41 -2.237387 2 C py 68 -1.975880 3 C s
6 -1.351598 1 C s 69 1.292753 3 C px
45 1.264322 2 C py 119 1.158600 7 H s
Vector 63 Occ=0.000000D+00 E= 9.123718D-01
MO Center= 1.1D+00, -1.1D+00, 1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.077997 3 C px 73 -2.048850 3 C px
70 1.954185 3 C py 139 -1.735530 9 H s
141 1.732779 9 H s 40 -1.631471 2 C px
131 -1.523476 8 H s 129 1.514489 8 H s
44 1.451798 2 C px 10 -1.281706 1 C s
Vector 64 Occ=0.000000D+00 E= 9.317218D-01
MO Center= -2.3D-01, 7.4D-02, -3.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.208627 2 C s 10 -7.487721 1 C s
14 5.200449 1 C s 41 -4.890291 2 C py
68 -4.297471 3 C s 40 -4.096754 2 C px
69 3.433295 3 C px 11 -3.197972 1 C px
35 -2.915509 2 C s 43 -2.906911 2 C s
Vector 65 Occ=0.000000D+00 E= 9.327700D-01
MO Center= -3.2D-01, 3.3D-01, -2.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.558719 1 C s 72 1.856019 3 C s
68 -1.630122 3 C s 42 1.470943 2 C pz
41 -1.337912 2 C py 6 -1.151236 1 C s
39 -1.007339 2 C s 43 -0.874052 2 C s
45 0.827238 2 C py 27 -0.810966 1 C dyy
Vector 66 Occ=0.000000D+00 E= 9.858683D-01
MO Center= 5.0D-01, -1.6D-01, 9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.869471 1 C s 43 -2.280621 2 C s
10 -1.782522 1 C s 39 1.745640 2 C s
40 -1.710147 2 C px 68 1.309335 3 C s
28 1.256888 1 C dyz 147 -1.077611 9 H pz
44 1.063453 2 C px 71 0.925147 3 C pz
Vector 67 Occ=0.000000D+00 E= 1.013313D+00
MO Center= 5.7D-01, -4.8D-01, 3.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
41 1.991018 2 C py 68 1.889879 3 C s
39 -1.712410 2 C s 40 -1.405222 2 C px
71 -1.233949 3 C pz 12 -1.196258 1 C py
72 -1.105450 3 C s 137 1.107327 8 H pz
99 1.001941 5 H s 127 -0.712462 7 H pz
Vector 68 Occ=0.000000D+00 E= 1.028807D+00
MO Center= 1.3D-01, 2.1D-02, 8.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.329451 3 C s 10 4.862957 1 C s
43 -4.522945 2 C s 40 4.351703 2 C px
68 -2.716280 3 C s 41 -2.384617 2 C py
45 2.173516 2 C py 99 -1.616767 5 H s
12 1.546330 1 C py 11 1.385923 1 C px
Vector 69 Occ=0.000000D+00 E= 1.085555D+00
MO Center= -3.8D-01, 3.9D-02, -9.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.908666 2 C s 68 -6.960991 3 C s
14 -5.785788 1 C s 72 -5.092062 3 C s
45 -2.605933 2 C py 70 -2.539834 3 C py
35 2.250587 2 C s 69 1.801358 3 C px
40 1.676661 2 C px 44 -1.675395 2 C px
Vector 70 Occ=0.000000D+00 E= 1.121723D+00
MO Center= -5.7D-03, -1.3D-02, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.344706 2 C s 10 -2.476232 1 C s
13 1.921678 1 C pz 41 -1.725502 2 C py
86 1.601719 3 C dyz 42 -1.430602 2 C pz
64 -1.334582 3 C s 87 -1.244259 3 C dzz
35 -1.217976 2 C s 90 1.083744 4 H s
Vector 71 Occ=0.000000D+00 E= 1.145426D+00
MO Center= -2.5D-01, 1.4D-01, -1.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.729803 3 C s 43 -3.749148 2 C s
45 2.790392 2 C py 13 -2.769608 1 C pz
10 2.730100 1 C s 40 2.328874 2 C px
64 -2.293165 3 C s 41 -1.836181 2 C py
82 -1.785372 3 C dxx 42 1.718815 2 C pz
Vector 72 Occ=0.000000D+00 E= 1.165965D+00
MO Center= -2.1D-01, 4.3D-02, -3.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.232206 3 C s 10 2.667582 1 C s
40 2.587232 2 C px 64 -2.574212 3 C s
13 2.457713 1 C pz 109 -1.943700 6 H s
82 -1.856562 3 C dxx 72 1.806328 3 C s
39 -1.682441 2 C s 17 -1.578575 1 C pz
Vector 73 Occ=0.000000D+00 E= 1.172641D+00
MO Center= -7.6D-01, 6.5D-02, 6.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.824374 1 C s 43 -5.305603 2 C s
12 -3.827639 1 C py 68 3.508131 3 C s
41 3.456178 2 C py 10 2.600145 1 C s
44 2.268448 2 C px 39 -2.005477 2 C s
70 1.850630 3 C py 69 -1.814021 3 C px
Vector 74 Occ=0.000000D+00 E= 1.211429D+00
MO Center= -7.0D-01, 1.0D-01, -5.3D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.388576 3 C s 10 7.189874 1 C s
72 4.928492 3 C s 11 4.334054 1 C px
43 -4.261348 2 C s 64 3.725591 3 C s
35 -2.920212 2 C s 56 -2.612426 2 C dyy
85 2.539250 3 C dyy 82 2.447856 3 C dxx
Vector 75 Occ=0.000000D+00 E= 1.238555D+00
MO Center= -1.0D-02, 4.4D-02, -2.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -4.469824 3 C s 10 4.114652 1 C s
43 4.061448 2 C s 14 -2.702710 1 C s
35 2.502159 2 C s 70 -2.352656 3 C py
41 -1.888094 2 C py 6 -1.859037 1 C s
69 1.822454 3 C px 53 1.810133 2 C dxx
Vector 76 Occ=0.000000D+00 E= 1.287562D+00
MO Center= 2.3D-01, 2.0D-02, 2.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.906990 3 C s 26 1.571220 1 C dxz
84 1.435630 3 C dxz 11 1.415919 1 C px
10 1.384721 1 C s 53 -1.310025 2 C dxx
72 -1.290515 3 C s 83 -1.286891 3 C dxy
130 -1.220391 8 H s 35 -1.181220 2 C s
Vector 77 Occ=0.000000D+00 E= 1.305771D+00
MO Center= 1.2D-02, -1.3D-01, 4.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.119887 1 C s 68 -11.054428 3 C s
72 9.265453 3 C s 43 -7.676009 2 C s
40 6.705702 2 C px 70 -5.021199 3 C py
39 4.580080 2 C s 41 -3.780414 2 C py
11 2.945210 1 C px 29 -2.631342 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.335179D+00
MO Center= -1.5D-01, 3.0D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.500737 1 C s 39 -6.639583 2 C s
43 3.948026 2 C s 40 3.505869 2 C px
72 -3.023205 3 C s 14 -2.514253 1 C s
27 -2.208068 1 C dyy 6 -1.773722 1 C s
35 1.677328 2 C s 69 -1.644786 3 C px
Vector 79 Occ=0.000000D+00 E= 1.354244D+00
MO Center= -3.1D-01, 2.4D-01, -1.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.796467 3 C s 10 -4.309936 1 C s
39 3.068016 2 C s 64 -2.386510 3 C s
40 -2.253886 2 C px 82 -1.919957 3 C dxx
72 -1.771149 3 C s 87 -1.770487 3 C dzz
54 -1.666085 2 C dxy 100 1.645438 5 H s
Vector 80 Occ=0.000000D+00 E= 1.381210D+00
MO Center= -2.5D-01, 1.7D-01, 2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -12.868738 2 C s 39 12.001275 2 C s
72 11.210094 3 C s 68 -9.287697 3 C s
41 -2.875187 2 C py 64 2.625094 3 C s
45 2.611590 2 C py 35 -2.569729 2 C s
70 -2.337361 3 C py 58 -2.314427 2 C dzz
Vector 81 Occ=0.000000D+00 E= 1.392777D+00
MO Center= -7.0D-01, 3.1D-01, 1.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.986675 2 C s 6 -3.620856 1 C s
24 -3.510561 1 C dxx 43 -3.399992 2 C s
27 -2.769591 1 C dyy 40 -2.643878 2 C px
68 -2.459851 3 C s 35 -2.357266 2 C s
56 -2.211382 2 C dyy 11 -1.973429 1 C px
Vector 82 Occ=0.000000D+00 E= 1.428078D+00
MO Center= 1.0D-01, 2.1D-01, 4.8D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.634162 2 C s 43 -7.224765 2 C s
72 5.153669 3 C s 99 -2.531063 5 H s
12 2.443262 1 C py 129 2.234907 8 H s
83 -1.903534 3 C dxy 69 1.748284 3 C px
25 -1.712422 1 C dxy 58 -1.660201 2 C dzz
Vector 83 Occ=0.000000D+00 E= 1.443616D+00
MO Center= -7.0D-01, 3.1D-01, -2.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.138206 2 C s 10 3.982957 1 C s
28 3.783292 1 C dyz 109 3.240551 6 H s
68 2.708778 3 C s 89 -2.685181 4 H s
29 -2.406679 1 C dzz 6 -2.206204 1 C s
13 -2.140524 1 C pz 72 -2.121232 3 C s
Vector 84 Occ=0.000000D+00 E= 1.455092D+00
MO Center= 4.2D-01, -2.2D-02, 1.7D-03, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.714400 2 C s 41 -4.113069 2 C py
44 -4.034298 2 C px 43 -3.651291 2 C s
10 -3.609768 1 C s 72 3.402286 3 C s
69 3.226066 3 C px 74 3.074701 3 C py
140 -2.775767 9 H s 68 -2.716149 3 C s
Vector 85 Occ=0.000000D+00 E= 1.485182D+00
MO Center= 4.2D-01, -2.6D-01, 8.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.872780 3 C s 10 9.294359 1 C s
39 -8.964145 2 C s 72 -5.855678 3 C s
85 -4.548084 3 C dyy 64 -4.287123 3 C s
6 -4.035955 1 C s 35 3.899782 2 C s
29 -3.529778 1 C dzz 43 3.392117 2 C s
Vector 86 Occ=0.000000D+00 E= 1.510024D+00
MO Center= 4.0D-01, -8.4D-01, 9.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.808689 1 C s 68 7.682490 3 C s
44 5.864933 2 C px 43 -5.627956 2 C s
39 -4.251178 2 C s 10 3.855066 1 C s
130 -3.850287 8 H s 73 -2.836368 3 C px
121 -2.707237 7 H s 129 -2.586010 8 H s
Vector 87 Occ=0.000000D+00 E= 1.522022D+00
MO Center= -1.7D-01, 4.6D-02, 1.9D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.879896 1 C dxz 39 -3.535914 2 C s
109 2.955177 6 H s 14 -2.431579 1 C s
55 2.104709 2 C dxz 110 1.804208 6 H s
117 -1.782496 6 H pz 43 1.771861 2 C s
13 -1.583937 1 C pz 10 -1.551446 1 C s
Vector 88 Occ=0.000000D+00 E= 1.532702D+00
MO Center= 1.3D-01, 1.1D-01, -9.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.602359 2 C s 14 -10.441414 1 C s
39 -8.734508 2 C s 10 -6.617728 1 C s
44 -4.856115 2 C px 72 -4.716828 3 C s
73 4.046095 3 C px 45 -3.426649 2 C py
120 2.993125 7 H s 70 2.569494 3 C py
Vector 89 Occ=0.000000D+00 E= 1.549447D+00
MO Center= -5.1D-01, -9.0D-02, -5.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.794722 1 C s 14 5.320703 1 C s
39 -4.777270 2 C s 90 -2.870595 4 H s
110 -2.677267 6 H s 73 2.605376 3 C px
120 2.365672 7 H s 45 -2.289588 2 C py
43 -2.170576 2 C s 129 2.104311 8 H s
Vector 90 Occ=0.000000D+00 E= 1.607371D+00
MO Center= -3.6D-01, 3.8D-02, -2.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.222764 2 C s 6 5.849561 1 C s
14 5.614924 1 C s 10 -5.463520 1 C s
68 -5.191328 3 C s 43 -4.912764 2 C s
27 3.974825 1 C dyy 99 -3.780993 5 H s
29 3.592531 1 C dzz 139 3.144994 9 H s
Vector 91 Occ=0.000000D+00 E= 1.686970D+00
MO Center= -3.9D-01, 2.9D-01, -4.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.442810 1 C s 68 5.249905 3 C s
54 4.724084 2 C dxy 72 -4.518931 3 C s
6 4.257601 1 C s 10 -4.040908 1 C s
25 3.596056 1 C dxy 27 3.349299 1 C dyy
24 2.611583 1 C dxx 89 -2.606575 4 H s
Vector 92 Occ=0.000000D+00 E= 1.885271D+00
MO Center= 1.7D-01, -1.2D-01, 4.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.594823 7 H s 56 -7.740453 2 C dyy
82 7.089839 3 C dxx 139 -6.784994 9 H s
54 -6.365647 2 C dxy 39 4.982553 2 C s
10 -4.815522 1 C s 35 -4.669486 2 C s
68 -3.955842 3 C s 64 3.397525 3 C s
Vector 93 Occ=0.000000D+00 E= 1.968927D+00
MO Center= 4.9D-01, -2.9D-02, 5.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.578319 2 C dxx 129 6.486290 8 H s
64 -6.200799 3 C s 85 -5.952977 3 C dyy
43 5.793780 2 C s 6 -5.307144 1 C s
82 -4.875496 3 C dxx 10 4.840497 1 C s
14 -4.829873 1 C s 35 4.431904 2 C s
Vector 94 Occ=0.000000D+00 E= 2.612548D+00
MO Center= -1.1D+00, -2.4D-02, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.926783 4 H s 109 -2.311328 6 H s
39 2.298681 2 C s 68 -1.871190 3 C s
13 1.586742 1 C pz 10 -1.319768 1 C s
119 1.288633 7 H s 82 1.225389 3 C dxx
139 -1.221916 9 H s 56 -1.185226 2 C dyy
Vector 95 Occ=0.000000D+00 E= 2.658427D+00
MO Center= -1.0D+00, 6.9D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.945428 2 C s 72 -4.861388 3 C s
99 -3.817083 5 H s 14 -2.607334 1 C s
39 -2.147289 2 C s 12 1.853843 1 C py
109 1.453064 6 H s 45 -1.423990 2 C py
101 1.309468 5 H s 98 1.289284 5 H s
Vector 96 Occ=0.000000D+00 E= 2.729382D+00
MO Center= 2.9D-01, -2.5D-01, 8.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.753949 7 H s 129 -3.719634 8 H s
10 -3.121652 1 C s 14 3.043724 1 C s
39 2.371244 2 C s 72 -1.992038 3 C s
64 1.905449 3 C s 35 -1.895275 2 C s
56 -1.709103 2 C dyy 82 1.449606 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768949D+00
MO Center= 5.0D-01, -1.1D-02, 3.0D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.197789 2 C pz 67 1.032658 3 C pz
14 1.017617 1 C s 34 -0.946862 2 C pz
43 -0.939950 2 C s 99 0.927852 5 H s
26 -0.887918 1 C dxz 63 -0.832008 3 C pz
68 0.714974 3 C s 12 -0.539583 1 C py
Vector 98 Occ=0.000000D+00 E= 2.831622D+00
MO Center= 1.3D+00, -3.1D-01, 1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.243672 3 C s 139 4.928733 9 H s
43 -4.535633 2 C s 64 -2.393828 3 C s
45 2.373625 2 C py 119 2.213293 7 H s
85 -2.068038 3 C dyy 129 2.023734 8 H s
41 -1.926326 2 C py 68 -1.798878 3 C s
Vector 99 Occ=0.000000D+00 E= 2.887117D+00
MO Center= 5.8D-01, -3.1D-01, 4.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.359708 4 H s 67 -1.247122 3 C pz
38 1.212215 2 C pz 63 0.874251 3 C pz
34 -0.830521 2 C pz 72 0.827752 3 C s
43 -0.753046 2 C s 109 -0.667681 6 H s
13 0.651623 1 C pz 86 -0.647711 3 C dyz
Vector 100 Occ=0.000000D+00 E= 2.968007D+00
MO Center= 3.2D-01, -2.0D-01, 3.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.281331 1 C s 39 3.949193 2 C s
43 -3.791589 2 C s 129 3.554216 8 H s
69 3.227455 3 C px 41 -2.931736 2 C py
40 -2.586779 2 C px 10 -2.012201 1 C s
99 2.001449 5 H s 72 1.843320 3 C s
Vector 101 Occ=0.000000D+00 E= 3.037560D+00
MO Center= -7.0D-01, 9.3D-02, -1.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -4.598790 1 C s 109 -4.485828 6 H s
6 4.428699 1 C s 89 -4.146127 4 H s
99 -3.720418 5 H s 119 3.136176 7 H s
64 3.069153 3 C s 35 -2.934614 2 C s
139 -2.745687 9 H s 68 -2.686557 3 C s
Vector 102 Occ=0.000000D+00 E= 3.095555D+00
MO Center= 4.9D-02, -1.2D-01, -7.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.409470 4 H s 13 1.071268 1 C pz
129 1.003507 8 H s 12 0.990033 1 C py
64 -0.943892 3 C s 78 0.932298 3 C dxz
51 0.922613 2 C dyz 6 -0.866811 1 C s
119 -0.862556 7 H s 139 0.852637 9 H s
Vector 103 Occ=0.000000D+00 E= 3.143768D+00
MO Center= -2.6D-01, 1.6D-02, 1.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.380396 1 C s 119 -2.262939 7 H s
43 2.226759 2 C s 72 -2.194266 3 C s
39 -2.110607 2 C s 109 1.781859 6 H s
35 1.771858 2 C s 85 -1.694026 3 C dyy
40 1.528588 2 C px 54 1.253923 2 C dxy
Vector 104 Occ=0.000000D+00 E= 3.163952D+00
MO Center= 5.1D-01, -2.2D-01, 7.4D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.406464 1 C s 119 -2.149046 7 H s
53 2.090236 2 C dxx 35 2.041373 2 C s
85 -1.749850 3 C dyy 40 1.404626 2 C px
64 -1.408978 3 C s 70 -1.347361 3 C py
139 1.341853 9 H s 6 -1.284113 1 C s
Vector 105 Occ=0.000000D+00 E= 3.174930D+00
MO Center= 1.4D-01, -1.7D-01, 4.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.316162 6 H s 10 -1.415213 1 C s
13 -1.387269 1 C pz 26 1.208067 1 C dxz
53 -0.919071 2 C dxx 70 0.890735 3 C py
80 0.857944 3 C dyz 68 0.809608 3 C s
40 -0.750173 2 C px 99 -0.739020 5 H s
Vector 106 Occ=0.000000D+00 E= 3.194182D+00
MO Center= 3.6D-01, -3.3D-02, 3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.250734 3 C s 64 -2.483896 3 C s
119 -2.313728 7 H s 139 1.921958 9 H s
10 1.829130 1 C s 82 -1.789353 3 C dxx
69 -1.497795 3 C px 99 -1.479417 5 H s
54 -1.313938 2 C dxy 87 -1.319765 3 C dzz
Vector 107 Occ=0.000000D+00 E= 3.218848D+00
MO Center= -6.7D-01, 9.3D-02, -8.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.800194 3 C s 89 1.734050 4 H s
26 -1.393838 1 C dxz 28 -1.222974 1 C dyz
20 0.967583 1 C dxz 57 0.735570 2 C dyz
25 -0.714767 1 C dxy 41 0.680545 2 C py
22 0.623265 1 C dyz 80 0.613481 3 C dyz
Vector 108 Occ=0.000000D+00 E= 3.312774D+00
MO Center= 5.3D-02, 1.5D-01, 1.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.822137 2 C px 43 -1.797647 2 C s
10 1.633275 1 C s 119 -1.516331 7 H s
69 -1.343681 3 C px 68 1.308646 3 C s
83 -1.179393 3 C dxy 72 0.960791 3 C s
11 0.950419 1 C px 41 0.853311 2 C py
Vector 109 Occ=0.000000D+00 E= 3.379760D+00
MO Center= 4.5D-01, 1.9D-01, 3.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.154944 1 C s 39 -3.105590 2 C s
40 2.904251 2 C px 85 -2.092752 3 C dyy
129 1.713179 8 H s 83 -1.641508 3 C dxy
120 -1.648349 7 H s 53 1.608942 2 C dxx
69 -1.606116 3 C px 73 -1.594905 3 C px
Vector 110 Occ=0.000000D+00 E= 3.404561D+00
MO Center= -9.4D-02, -4.7D-02, 1.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.664506 1 C s 72 3.227394 3 C s
43 -2.877808 2 C s 40 2.600201 2 C px
68 -1.661301 3 C s 11 1.634810 1 C px
14 1.232667 1 C s 27 -1.058729 1 C dyy
39 -1.039397 2 C s 45 1.025452 2 C py
Vector 111 Occ=0.000000D+00 E= 3.424906D+00
MO Center= 2.1D-01, -1.3D-01, 4.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.531245 1 C s 68 -4.792815 3 C s
72 4.769699 3 C s 43 -3.365655 2 C s
40 2.859641 2 C px 11 2.475660 1 C px
6 -1.950466 1 C s 44 -1.753758 2 C px
29 -1.650810 1 C dzz 41 -1.548102 2 C py
Vector 112 Occ=0.000000D+00 E= 3.504596D+00
MO Center= -5.8D-01, 1.9D-01, -9.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.113842 3 C s 139 -2.765553 9 H s
39 -2.578169 2 C s 41 2.337648 2 C py
25 -2.013311 1 C dxy 64 1.731460 3 C s
89 1.717896 4 H s 129 -1.505336 8 H s
82 1.483061 3 C dxx 145 1.273750 9 H px
Vector 113 Occ=0.000000D+00 E= 3.534409D+00
MO Center= -2.2D-01, 9.1D-02, -4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.018218 1 C pz 89 1.919615 4 H s
72 -1.848848 3 C s 43 1.739522 2 C s
99 1.596859 5 H s 9 1.580091 1 C pz
27 -1.457634 1 C dyy 129 -1.447105 8 H s
55 1.410772 2 C dxz 6 -1.195841 1 C s
Vector 114 Occ=0.000000D+00 E= 3.575833D+00
MO Center= -5.7D-01, 1.9D-01, -5.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.395666 4 H s 9 2.364677 1 C pz
109 -2.233811 6 H s 68 -2.023239 3 C s
39 2.001778 2 C s 26 -1.851932 1 C dxz
13 1.161856 1 C pz 28 -1.147327 1 C dyz
12 1.060195 1 C py 117 1.052463 6 H pz
Vector 115 Occ=0.000000D+00 E= 3.594888D+00
MO Center= 8.4D-02, -1.4D-01, 4.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.682089 2 C s 43 -2.359346 2 C s
109 2.354554 6 H s 119 -2.067902 7 H s
66 -1.989070 3 C py 129 -1.828989 8 H s
35 1.712605 2 C s 9 -1.528368 1 C pz
83 1.459977 3 C dxy 53 1.419583 2 C dxx
Vector 116 Occ=0.000000D+00 E= 3.620404D+00
MO Center= -4.3D-01, 1.7D-01, -1.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.903321 5 H s 12 -2.364702 1 C py
8 -2.309106 1 C py 14 2.290166 1 C s
28 2.286938 1 C dyz 129 -1.738278 8 H s
44 1.674396 2 C px 54 -1.671222 2 C dxy
89 -1.639232 4 H s 82 1.387682 3 C dxx
Vector 117 Occ=0.000000D+00 E= 3.665351D+00
MO Center= -1.3D-01, 5.8D-02, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.140282 8 H s 64 -3.752807 3 C s
85 -3.533859 3 C dyy 53 3.505410 2 C dxx
14 3.386933 1 C s 119 -3.268493 7 H s
43 -3.014851 2 C s 39 2.780815 2 C s
83 -2.549812 3 C dxy 35 2.440463 2 C s
Vector 118 Occ=0.000000D+00 E= 3.669287D+00
MO Center= 2.2D-01, -7.6D-02, -6.7D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.758514 3 C s 129 -2.511539 8 H s
139 -2.294201 9 H s 82 1.994019 3 C dxx
85 1.838097 3 C dyy 53 -1.747203 2 C dxx
43 1.630779 2 C s 89 -1.490861 4 H s
39 -1.440702 2 C s 35 -1.163823 2 C s
Vector 119 Occ=0.000000D+00 E= 3.722105D+00
MO Center= -4.7D-02, 1.2D-01, -2.9D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.392756 7 H s 54 -2.745408 2 C dxy
37 -2.421804 2 C py 72 2.402793 3 C s
43 -2.263822 2 C s 99 -2.121635 5 H s
25 -1.881234 1 C dxy 139 1.696356 9 H s
56 -1.477967 2 C dyy 64 -1.472771 3 C s
Vector 120 Occ=0.000000D+00 E= 3.777918D+00
MO Center= 1.3D-01, -1.0D-01, 7.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.958048 2 C dxy 68 2.742264 3 C s
83 -2.645262 3 C dxy 139 2.530943 9 H s
39 -2.346612 2 C s 70 2.316513 3 C py
41 2.271792 2 C py 37 2.036511 2 C py
65 -1.902881 3 C px 119 -1.837205 7 H s
Vector 121 Occ=0.000000D+00 E= 3.810332D+00
MO Center= -1.2D+00, 2.8D-01, -2.3D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.274032 2 C s 14 -1.572433 1 C s
56 1.497196 2 C dyy 72 -1.403170 3 C s
129 -1.335766 8 H s 119 -1.215672 7 H s
83 1.202069 3 C dxy 35 0.994986 2 C s
66 -0.770808 3 C py 6 0.747144 1 C s
Vector 122 Occ=0.000000D+00 E= 3.836508D+00
MO Center= 3.0D-01, -3.9D-02, 7.7D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.554138 9 H s 82 -3.384047 3 C dxx
56 3.094957 2 C dyy 119 -2.932843 7 H s
6 2.040113 1 C s 65 -1.712584 3 C px
14 -1.622305 1 C s 109 -1.585503 6 H s
29 1.556239 1 C dzz 54 1.507548 2 C dxy
Vector 123 Occ=0.000000D+00 E= 3.937067D+00
MO Center= 9.5D-01, -3.2D-01, 1.2D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.661676 3 C s 144 0.634039 9 H pz
134 0.606356 8 H pz 124 0.594938 7 H pz
53 -0.562861 2 C dxx 6 0.551495 1 C s
137 -0.524561 8 H pz 55 0.510304 2 C dxz
127 -0.496936 7 H pz 86 -0.474816 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.941840D+00
MO Center= 6.2D-01, -4.3D-01, 6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.346356 1 C s 43 -1.289889 2 C s
10 1.082455 1 C s 68 -0.999136 3 C s
65 -0.874370 3 C px 139 0.823051 9 H s
143 0.713236 9 H py 39 0.660025 2 C s
53 0.660079 2 C dxx 54 0.605100 2 C dxy
Vector 125 Occ=0.000000D+00 E= 3.954850D+00
MO Center= -1.1D+00, 7.1D-04, -3.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.026467 3 C s 26 -0.912959 1 C dxz
43 -0.728702 2 C s 92 0.726947 4 H px
72 0.695965 3 C s 9 0.674277 1 C pz
112 -0.673160 6 H px 89 0.625383 4 H s
39 -0.556828 2 C s 20 0.524568 1 C dxz
Vector 126 Occ=0.000000D+00 E= 3.994322D+00
MO Center= 1.1D+00, -1.0D+00, 1.7D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.902219 3 C dxz 78 0.872780 3 C dxz
134 0.753285 8 H pz 144 -0.722861 9 H pz
137 -0.673051 8 H pz 147 0.638657 9 H pz
86 -0.629871 3 C dyz 80 0.620053 3 C dyz
72 -0.371024 3 C s 55 0.260141 2 C dxz
Vector 127 Occ=0.000000D+00 E= 4.015112D+00
MO Center= 7.7D-01, 2.7D-01, 6.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.917811 2 C s 124 -0.842886 7 H pz
57 -0.804619 2 C dyz 72 -0.799822 3 C s
127 0.776700 7 H pz 51 0.705359 2 C dyz
144 0.523461 9 H pz 147 -0.479901 9 H pz
84 0.455326 3 C dxz 134 0.457404 8 H pz
Vector 128 Occ=0.000000D+00 E= 4.045576D+00
MO Center= -7.0D-01, 2.9D-01, -1.1D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.924496 1 C s 39 -3.039780 2 C s
68 2.134863 3 C s 72 -2.056745 3 C s
119 1.413343 7 H s 36 -1.403585 2 C px
11 -1.376356 1 C px 7 -1.312596 1 C px
139 -1.259399 9 H s 90 -1.210766 4 H s
Vector 129 Occ=0.000000D+00 E= 4.078448D+00
MO Center= -8.2D-01, 2.9D-01, -2.3D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.567315 3 C s 43 3.429146 2 C s
45 -1.610758 2 C py 39 -1.456952 2 C s
54 1.338085 2 C dxy 82 -1.096453 3 C dxx
6 1.074254 1 C s 139 1.030009 9 H s
83 0.954303 3 C dxy 53 -0.927636 2 C dxx
Vector 130 Occ=0.000000D+00 E= 4.113231D+00
MO Center= -7.6D-01, 5.6D-01, -7.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.330711 2 C px 10 1.240938 1 C s
39 -1.124729 2 C s 119 -0.975738 7 H s
35 0.932877 2 C s 28 0.927831 1 C dyz
56 0.877576 2 C dyy 13 0.840755 1 C pz
72 0.844088 3 C s 14 -0.761694 1 C s
Vector 131 Occ=0.000000D+00 E= 4.116522D+00
MO Center= -4.5D-01, 1.8D-01, -2.6D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.121232 2 C s 10 -1.894861 1 C s
40 -1.569227 2 C px 68 -1.219396 3 C s
27 1.106946 1 C dyy 35 -1.070039 2 C s
56 -1.040118 2 C dyy 72 -0.976302 3 C s
119 0.950606 7 H s 54 0.917459 2 C dxy
Vector 132 Occ=0.000000D+00 E= 4.160879D+00
MO Center= -5.9D-01, 1.6D-01, 1.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.658170 3 C dyy 129 1.659016 8 H s
53 1.552966 2 C dxx 54 -1.365551 2 C dxy
119 1.345806 7 H s 56 -1.304418 2 C dyy
12 1.213394 1 C py 83 -1.136625 3 C dxy
40 -0.927173 2 C px 6 -0.869855 1 C s
Vector 133 Occ=0.000000D+00 E= 4.223480D+00
MO Center= 1.1D-02, 5.6D-01, -5.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.643212 3 C s 10 -3.441095 1 C s
41 2.432968 2 C py 40 -2.337462 2 C px
72 -1.854595 3 C s 70 1.594706 3 C py
11 -1.548955 1 C px 39 -1.441394 2 C s
43 1.140018 2 C s 85 -1.082919 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.266893D+00
MO Center= -3.2D-01, -3.1D-01, 7.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.450500 2 C s 68 -4.811367 3 C s
72 2.284737 3 C s 35 -2.174137 2 C s
43 -2.172430 2 C s 119 2.135182 7 H s
10 -2.119118 1 C s 64 2.003101 3 C s
41 -1.824500 2 C py 56 -1.820256 2 C dyy
Vector 135 Occ=0.000000D+00 E= 4.436506D+00
MO Center= -1.6D-02, -7.7D-03, 1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.207503 2 C s 139 2.925986 9 H s
68 -2.486420 3 C s 43 -2.341201 2 C s
14 2.310092 1 C s 82 -2.206901 3 C dxx
119 -1.942418 7 H s 129 1.683849 8 H s
54 1.523092 2 C dxy 145 -1.295576 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641184D+00
MO Center= 7.1D-01, -3.6D-01, 9.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.365410 1 C s 43 -3.738150 2 C s
68 2.428656 3 C s 129 -2.377021 8 H s
44 1.919402 2 C px 53 -1.858506 2 C dxx
85 1.866903 3 C dyy 35 -1.718105 2 C s
139 -1.684324 9 H s 6 1.475132 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903979D+00
MO Center= 6.6D-02, 3.1D-01, 2.2D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.055303 2 C dxx 6 -1.832082 1 C s
139 1.783288 9 H s 7 -1.644514 1 C px
24 -1.541066 1 C dxx 10 1.491485 1 C s
14 -1.453529 1 C s 36 -1.415435 2 C px
64 -1.356877 3 C s 82 -1.340343 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.060627D+00
MO Center= -8.5D-01, -1.9D-01, -1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 -1.208746 2 C px 9 1.147637 1 C pz
14 -0.997428 1 C s 22 -0.973703 1 C dyz
89 0.877068 4 H s 73 0.851117 3 C px
20 -0.769068 1 C dxz 109 -0.720718 6 H s
130 0.704147 8 H s 74 0.648722 3 C py
Vector 139 Occ=0.000000D+00 E= 5.085401D+00
MO Center= -5.2D-01, -8.0D-02, 1.7D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.948504 2 C s 72 -2.301782 3 C s
119 1.543857 7 H s 73 1.484038 3 C px
45 -1.187893 2 C py 14 -1.134267 1 C s
56 -1.007005 2 C dyy 44 -0.998543 2 C px
9 -0.954386 1 C pz 66 -0.912976 3 C py
Vector 140 Occ=0.000000D+00 E= 5.132890D+00
MO Center= -5.5D-01, 1.9D-01, -2.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.323091 2 C dxy 8 1.343329 1 C py
44 1.304135 2 C px 66 1.246180 3 C py
119 -1.125883 7 H s 72 -1.083865 3 C s
74 -0.943250 3 C py 14 0.840391 1 C s
99 -0.831954 5 H s 82 -0.811401 3 C dxx
Vector 141 Occ=0.000000D+00 E= 5.191283D+00
MO Center= 9.0D-01, -9.4D-03, 9.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.409437 2 C py 43 -2.123491 2 C s
66 2.130801 3 C py 83 -1.949711 3 C dxy
65 -1.824432 3 C px 54 1.512716 2 C dxy
35 -1.465760 2 C s 39 1.393000 2 C s
72 1.352819 3 C s 48 1.258185 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.650897D+00
MO Center= 6.9D-01, -2.1D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.324137 3 C s 39 4.632261 2 C s
35 4.482503 2 C s 43 -4.318975 2 C s
68 3.405050 3 C s 14 2.835745 1 C s
76 -2.281215 3 C dxx 79 -2.256652 3 C dyy
81 -2.262357 3 C dzz 47 -2.230738 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.813529D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.088348 1 C s 6 6.580514 1 C s
21 -3.151386 1 C dyy 23 -3.161720 1 C dzz
18 -3.120927 1 C dxx 43 -2.593963 2 C s
27 -2.521277 1 C dyy 29 -2.430417 1 C dzz
24 -2.404740 1 C dxx 2 -1.788489 1 C s
Vector 144 Occ=0.000000D+00 E= 8.953234D+00
MO Center= 6.1D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.842162 2 C s 68 -5.902741 3 C s
35 4.367149 2 C s 64 -4.287218 3 C s
72 3.282816 3 C s 43 -3.200034 2 C s
10 -2.592964 1 C s 50 -2.302397 2 C dyy
52 -2.291002 2 C dzz 47 -2.256739 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.462966D+01
MO Center= 6.7D-01, -2.4D-01, 8.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.125213 2 C s 39 5.091072 2 C s
64 4.924302 3 C s 68 4.544391 3 C s
35 3.560987 2 C s 14 3.391100 1 C s
60 -3.259444 3 C s 31 -2.915976 2 C s
53 -2.036390 2 C dxx 56 -2.011856 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532172D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.638825 1 C s 6 5.818522 1 C s
2 -4.463481 1 C s 27 -2.818493 1 C dyy
23 -2.738718 1 C dzz 21 -2.721090 1 C dyy
18 -2.687078 1 C dxx 24 -2.658519 1 C dxx
29 -2.612518 1 C dzz 1 2.506783 1 C s
Vector 147 Occ=0.000000D+00 E= 3.563867D+01
MO Center= 6.5D-01, -1.4D-01, 7.4D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.290911 2 C s 68 -6.974504 3 C s
43 -4.793032 2 C s 72 4.440113 3 C s
35 4.173582 2 C s 64 -3.792694 3 C s
31 -3.399488 2 C s 60 3.069918 3 C s
53 -2.433871 2 C dxx 58 -2.327949 2 C dzz
center of mass
--------------
x = 0.05154696 y = -0.00320053 z = 0.00579960
moments of inertia (a.u.)
------------------
69.548674072259 59.643925936272 -19.468100908741
59.643925936272 165.288169753675 9.903672632742
-19.468100908741 9.903672632742 218.209757576325
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.143509 -0.071754 -0.071754 -0.000000
1 0 1 0 0.068978 0.034489 0.034489 -0.000000
1 0 0 1 -0.010450 -0.005225 -0.005225 0.000000
2 2 0 0 -14.635033 -58.025096 -58.025096 101.415159
2 1 1 0 0.051415 17.820836 17.820836 -35.590256
2 1 0 1 0.185723 -6.032116 -6.032116 12.249956
2 0 2 0 -14.273742 -28.830976 -28.830976 43.388211
2 0 1 1 -0.155577 3.044287 3.044287 -6.244151
2 0 0 2 -16.323934 -11.808352 -11.808352 7.292771
Task times cpu: 17.6s wall: 18.0s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17399413 0.38126654 -0.14283113
2 C 6.0000 0.31641088 0.35130554 0.00637088
3 C 6.0000 1.05025688 -0.74483746 0.15797188
4 H 1.0000 -1.50643413 -0.29901646 -0.93021313
5 H 1.0000 -1.51584213 1.37976654 -0.42741513
6 H 1.0000 -1.67456613 0.10308754 0.78427688
7 H 1.0000 0.81588788 1.31548354 -0.00444612
8 H 1.0000 0.60047388 -1.73022146 0.17727288
9 H 1.0000 2.12443888 -0.69550746 0.27145488
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8537248254
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81265
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62068
18 Bend 4 1 6 108.32884
19 Bend 5 1 6 108.12107
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -51.58216
24 Torsion 3 2 1 5 -170.00215
25 Torsion 3 2 1 6 69.48323
26 Torsion 4 1 2 7 128.97587
27 Torsion 5 1 2 7 10.55588
28 Torsion 6 1 2 7 -109.95874
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17399413 0.38126654 -0.14283113
C 0.31641088 0.35130554 0.00637088
C 1.05025688 -0.74483746 0.15797188
H -1.50643413 -0.29901646 -0.93021313
H -1.51584213 1.37976654 -0.42741513
H -1.67456613 0.10308754 0.78427688
H 0.81588788 1.31548354 -0.00444612
H 0.60047388 -1.73022146 0.17727288
H 2.12443888 -0.69550746 0.27145488
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1030.5
Time prior to 1st pass: 1030.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9484183189 -1.89D+02 4.18D-04 8.12D-03 1034.7
d= 0,ls=0.0,diis 2 -117.9499578628 -1.54D-03 5.89D-05 5.56D-05 1039.0
d= 0,ls=0.0,diis 3 -117.9499740438 -1.62D-05 1.27D-05 3.19D-06 1043.2
d= 0,ls=0.0,diis 4 -117.9499739191 1.25D-07 6.82D-06 4.37D-06 1047.4
Total DFT energy = -117.949973919127
One electron energy = -297.129684317001
Coulomb energy = 126.836031516509
Exchange-Corr. energy = -18.510045944011
Nuclear repulsion energy = 70.853724825376
Numeric. integr. density = 24.000005615820
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017824D+01
MO Center= 3.2D-01, 3.5D-01, 6.5D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564823 2 C s 31 0.452874 2 C s
39 0.069405 2 C s 43 -0.048106 2 C s
35 0.030008 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016842D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565124 1 C s 2 0.452964 1 C s
10 0.059424 1 C s 6 0.035107 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016253D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564842 3 C s 60 0.452936 3 C s
68 0.058609 3 C s 64 0.036457 3 C s
Vector 4 Occ=2.000000D+00 E=-7.906719D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343767 2 C s 64 0.256650 3 C s
6 0.254003 1 C s 39 0.137517 2 C s
31 -0.128652 2 C s 60 -0.096711 3 C s
68 0.097093 3 C s 2 -0.093456 1 C s
30 -0.086637 2 C s 10 0.083389 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894581D-01
MO Center= -2.6D-01, 5.6D-03, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340937 1 C s 64 -0.307988 3 C s
10 0.149882 1 C s 2 -0.126033 1 C s
68 -0.115088 3 C s 36 -0.111726 2 C px
60 0.110600 3 C s 99 0.087309 5 H s
1 -0.084092 1 C s 32 -0.080035 2 C px
Vector 6 Occ=2.000000D+00 E=-5.570434D-01
MO Center= 3.8D-01, -7.5D-02, 4.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301416 2 C s 64 -0.233148 3 C s
119 0.138205 7 H s 39 0.134083 2 C s
6 -0.130078 1 C s 129 -0.116426 8 H s
66 0.115528 3 C py 118 0.114294 7 H s
68 -0.109125 3 C s 31 -0.101828 2 C s
Vector 7 Occ=2.000000D+00 E=-4.702886D-01
MO Center= 4.9D-01, -3.9D-03, 3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206206 3 C px 139 0.173854 9 H s
37 0.162594 2 C py 61 0.151962 3 C px
138 0.125407 9 H s 119 0.122145 7 H s
8 0.121206 1 C py 99 0.120751 5 H s
33 0.119898 2 C py 69 0.096534 3 C px
Vector 8 Occ=2.000000D+00 E=-4.278573D-01
MO Center= 1.7D-03, -3.2D-01, 4.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223579 3 C py 129 -0.182035 8 H s
36 0.169423 2 C px 62 0.164185 3 C py
7 -0.158067 1 C px 128 -0.124930 8 H s
37 -0.119877 2 C py 32 0.119101 2 C px
8 -0.113093 1 C py 70 0.113391 3 C py
Vector 9 Occ=2.000000D+00 E=-4.197336D-01
MO Center= -1.2D+00, 1.8D-01, -6.4D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275258 1 C pz 109 0.202338 6 H s
5 0.196772 1 C pz 89 -0.184549 4 H s
13 0.166916 1 C pz 108 0.142736 6 H s
88 -0.129307 4 H s 38 0.101927 2 C pz
110 0.086037 6 H s 90 -0.078724 4 H s
Vector 10 Occ=2.000000D+00 E=-3.749041D-01
MO Center= -4.9D-01, 3.5D-01, -1.5D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.221285 1 C py 99 0.214642 5 H s
65 -0.159260 3 C px 4 0.157898 1 C py
98 0.154378 5 H s 12 0.149491 1 C py
139 -0.124138 9 H s 37 -0.117558 2 C py
61 -0.116869 3 C px 100 0.115695 5 H s
Vector 11 Occ=2.000000D+00 E=-3.476659D-01
MO Center= 2.8D-01, 1.2D-02, 1.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.185702 7 H s 7 0.170128 1 C px
36 -0.161260 2 C px 129 -0.142303 8 H s
37 -0.135984 2 C py 118 -0.134121 7 H s
139 0.130499 9 H s 3 0.117461 1 C px
66 0.115216 3 C py 32 -0.110997 2 C px
Vector 12 Occ=2.000000D+00 E=-2.616953D-01
MO Center= 5.3D-01, -2.2D-01, 7.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275253 3 C pz 38 0.253658 2 C pz
71 0.235694 3 C pz 42 0.215544 2 C pz
63 0.183086 3 C pz 34 0.168007 2 C pz
109 -0.094367 6 H s 9 -0.084106 1 C pz
110 -0.080759 6 H s 89 0.075520 4 H s
Vector 13 Occ=0.000000D+00 E=-6.738236D-03
MO Center= 4.1D-01, -3.5D-01, 1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.784255 6 H s 46 -0.663871 2 C pz
75 0.658682 3 C pz 91 -0.647961 4 H s
14 -0.453051 1 C s 42 -0.386256 2 C pz
71 0.346912 3 C pz 110 0.284265 6 H s
38 -0.259431 2 C pz 90 -0.223183 4 H s
Vector 14 Occ=0.000000D+00 E=-4.497459D-03
MO Center= -6.0D-01, 4.5D-01, -1.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.803482 1 C s 43 -3.817238 2 C s
72 2.695822 3 C s 44 1.661804 2 C px
121 -1.428636 7 H s 45 1.122780 2 C py
131 -1.109793 8 H s 101 -1.085982 5 H s
91 -1.007596 4 H s 111 -0.903279 6 H s
Vector 15 Occ=0.000000D+00 E= 1.516931D-02
MO Center= 4.9D-01, 4.8D-01, -3.4D-04, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.402026 1 C s 121 2.647046 7 H s
72 -2.431324 3 C s 141 1.583679 9 H s
45 -1.429368 2 C py 43 -1.393634 2 C s
91 -1.295026 4 H s 111 -1.132451 6 H s
101 -0.595275 5 H s 131 -0.585049 8 H s
Vector 16 Occ=0.000000D+00 E= 1.720246D-02
MO Center= 4.6D-01, -6.2D-01, 1.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.239138 8 H s 72 -1.982552 3 C s
101 -1.840507 5 H s 141 1.566532 9 H s
43 1.320055 2 C s 121 -1.217626 7 H s
74 0.596067 3 C py 16 0.517946 1 C py
15 -0.489608 1 C px 45 0.487585 2 C py
Vector 17 Occ=0.000000D+00 E= 3.912512D-02
MO Center= -1.5D+00, -6.5D-03, 5.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.844766 2 C s 111 -3.858705 6 H s
72 -3.226899 3 C s 91 2.398613 4 H s
101 1.560606 5 H s 17 1.423301 1 C pz
73 1.035569 3 C px 14 -0.995005 1 C s
45 -0.927668 2 C py 46 -0.724642 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.564042D-02
MO Center= 8.9D-01, -4.3D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.106919 9 H s 43 5.581321 2 C s
131 -5.172500 8 H s 121 -4.810487 7 H s
73 -3.631574 3 C px 44 3.485953 2 C px
74 -3.154620 3 C py 72 -3.038438 3 C s
45 1.757576 2 C py 101 1.120942 5 H s
Vector 19 Occ=0.000000D+00 E= 5.119879D-02
MO Center= -8.0D-01, 8.0D-02, -7.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.850053 2 C s 72 -5.742977 3 C s
101 4.541354 5 H s 91 -3.443103 4 H s
131 3.112147 8 H s 14 -2.799151 1 C s
73 2.288582 3 C px 16 -1.868295 1 C py
141 -1.374303 9 H s 111 -1.337773 6 H s
Vector 20 Occ=0.000000D+00 E= 7.928183D-02
MO Center= -8.3D-01, -2.0D-01, -3.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.658340 3 C s 43 -6.267981 2 C s
45 3.669052 2 C py 74 2.541818 3 C py
16 -2.405581 1 C py 14 -2.391114 1 C s
15 -2.343586 1 C px 44 -2.351411 2 C px
111 -1.679505 6 H s 131 1.496785 8 H s
Vector 21 Occ=0.000000D+00 E= 8.753546D-02
MO Center= 5.1D-01, -2.4D-01, 1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.372915 2 C s 72 -3.312624 3 C s
91 2.189696 4 H s 14 -1.981122 1 C s
111 -1.688235 6 H s 45 -1.523420 2 C py
121 1.004474 7 H s 75 0.983922 3 C pz
16 0.971531 1 C py 46 0.814130 2 C pz
Vector 22 Occ=0.000000D+00 E= 9.125650D-02
MO Center= 4.3D-02, 4.7D-02, 8.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.456991 2 C s 14 -17.388691 1 C s
72 -17.363006 3 C s 45 -8.090214 2 C py
121 7.235652 7 H s 73 6.243945 3 C px
44 -5.655983 2 C px 15 -5.464954 1 C px
141 -3.908964 9 H s 131 3.131376 8 H s
Vector 23 Occ=0.000000D+00 E= 1.104541D-01
MO Center= -4.6D-01, 7.6D-01, 2.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.102842 2 C s 72 -6.208405 3 C s
14 -4.686940 1 C s 91 -3.464483 4 H s
111 3.254363 6 H s 17 -3.205581 1 C pz
45 -3.201474 2 C py 131 1.836766 8 H s
141 -1.491107 9 H s 73 1.421031 3 C px
Vector 24 Occ=0.000000D+00 E= 1.143203D-01
MO Center= 4.7D-02, 3.6D-01, -1.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.173552 3 C s 14 -4.855029 1 C s
44 -4.396653 2 C px 45 3.590770 2 C py
16 -2.617373 1 C py 91 -2.104874 4 H s
43 1.971281 2 C s 111 1.755807 6 H s
17 -1.506253 1 C pz 131 -1.424824 8 H s
Vector 25 Occ=0.000000D+00 E= 1.236138D-01
MO Center= -8.9D-01, 4.2D-01, -1.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.165131 1 C s 101 -3.649461 5 H s
91 -2.841991 4 H s 141 -2.730353 9 H s
44 2.462619 2 C px 111 -2.291611 6 H s
72 1.977737 3 C s 39 -1.344935 2 C s
68 -1.322444 3 C s 15 -1.255402 1 C px
Vector 26 Occ=0.000000D+00 E= 1.365878D-01
MO Center= 4.1D-01, 6.5D-01, -7.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.453994 1 C s 72 -9.012699 3 C s
121 6.194723 7 H s 45 -5.305639 2 C py
43 -3.299950 2 C s 91 -2.607558 4 H s
141 2.066618 9 H s 74 -1.987525 3 C py
111 -1.762320 6 H s 44 1.729623 2 C px
Vector 27 Occ=0.000000D+00 E= 1.393689D-01
MO Center= 3.7D-01, 3.5D-02, 1.3D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.339013 1 C s 72 -6.496956 3 C s
44 5.516987 2 C px 46 4.679704 2 C pz
17 -4.054004 1 C pz 74 -3.950128 3 C py
15 3.877723 1 C px 111 3.830968 6 H s
91 -2.971962 4 H s 131 -2.659365 8 H s
Vector 28 Occ=0.000000D+00 E= 1.400062D-01
MO Center= 3.3D-01, -3.7D-01, -9.3D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.851741 1 C s 72 -12.429755 3 C s
44 6.273526 2 C px 101 -4.328033 5 H s
141 4.201828 9 H s 43 -4.139688 2 C s
16 3.083148 1 C py 131 2.661069 8 H s
15 2.592587 1 C px 73 -2.553458 3 C px
Vector 29 Occ=0.000000D+00 E= 1.436387D-01
MO Center= 5.3D-01, -7.2D-01, 1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.091538 1 C s 72 -23.448575 3 C s
44 18.435266 2 C px 74 -10.674017 3 C py
15 8.699051 1 C px 131 -7.177867 8 H s
45 -5.679563 2 C py 91 4.103694 4 H s
17 2.517869 1 C pz 16 2.052108 1 C py
Vector 30 Occ=0.000000D+00 E= 1.589412D-01
MO Center= 1.0D+00, -6.1D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.877079 3 C px 141 -10.223100 9 H s
131 9.176403 8 H s 14 7.932291 1 C s
72 -7.585618 3 C s 45 -7.131950 2 C py
121 6.568641 7 H s 74 4.796946 3 C py
43 -4.146481 2 C s 44 -3.850566 2 C px
Vector 31 Occ=0.000000D+00 E= 1.701619D-01
MO Center= -1.8D-01, 2.9D-01, 2.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.616520 2 C s 72 -30.378744 3 C s
44 6.553668 2 C px 101 6.503377 5 H s
74 -6.208900 3 C py 121 -5.331000 7 H s
111 -3.956443 6 H s 73 3.821592 3 C px
16 -3.641267 1 C py 45 -3.118487 2 C py
Vector 32 Occ=0.000000D+00 E= 1.862429D-01
MO Center= -1.1D+00, -6.0D-02, -3.0D-01, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.551480 3 C s 43 -15.785645 2 C s
45 7.652447 2 C py 74 4.605242 3 C py
91 -4.114869 4 H s 121 -3.401967 7 H s
44 -3.017994 2 C px 111 3.029708 6 H s
73 -2.373163 3 C px 90 2.137978 4 H s
Vector 33 Occ=0.000000D+00 E= 2.007570D-01
MO Center= -2.1D-01, -1.4D-01, -1.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.053324 3 C s 43 -25.464403 2 C s
45 11.071060 2 C py 74 8.003915 3 C py
44 -7.489332 2 C px 73 -4.195370 3 C px
14 -4.122209 1 C s 68 -2.813653 3 C s
101 -2.739575 5 H s 121 -2.633398 7 H s
Vector 34 Occ=0.000000D+00 E= 2.143412D-01
MO Center= 7.0D-01, -2.1D-01, 6.6D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.734479 2 C s 14 -33.184285 1 C s
72 -30.693871 3 C s 44 -10.511298 2 C px
45 -10.070186 2 C py 15 -9.345501 1 C px
121 5.126084 7 H s 73 4.439977 3 C px
140 3.515418 9 H s 39 -3.487623 2 C s
Vector 35 Occ=0.000000D+00 E= 2.228820D-01
MO Center= -3.0D-01, 4.1D-01, 6.5D-02, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.318520 2 C s 72 -22.457602 3 C s
73 8.084304 3 C px 45 -5.029944 2 C py
141 -3.876550 9 H s 74 -2.840003 3 C py
120 -2.655491 7 H s 100 2.527002 5 H s
110 -2.490225 6 H s 16 -2.150621 1 C py
Vector 36 Occ=0.000000D+00 E= 2.570773D-01
MO Center= -5.1D-01, 1.5D-01, -1.2D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.381661 1 C s 44 16.018073 2 C px
43 -15.354210 2 C s 15 8.064298 1 C px
72 -6.336005 3 C s 74 -6.349548 3 C py
121 -6.261393 7 H s 73 -6.015225 3 C px
131 -5.893767 8 H s 141 4.921664 9 H s
Vector 37 Occ=0.000000D+00 E= 3.000981D-01
MO Center= -9.3D-01, 3.7D-01, -2.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.045444 1 C s 43 -17.149410 2 C s
10 7.671944 1 C s 73 6.510815 3 C px
121 6.129428 7 H s 45 -5.995101 2 C py
39 -5.916710 2 C s 141 -5.350430 9 H s
90 -5.024328 4 H s 110 -4.989955 6 H s
Vector 38 Occ=0.000000D+00 E= 3.466672D-01
MO Center= 2.6D-01, -1.4D-01, 2.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.306727 1 C s 44 14.794718 2 C px
43 -13.155346 2 C s 73 -11.399806 3 C px
131 -7.855731 8 H s 74 -7.562939 3 C py
45 7.408151 2 C py 141 6.630839 9 H s
121 -6.239290 7 H s 10 6.062896 1 C s
Vector 39 Occ=0.000000D+00 E= 3.574878D-01
MO Center= 4.1D-01, -6.0D-01, 6.9D-02, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.270602 3 C s 43 -10.029857 2 C s
68 -9.179483 3 C s 39 7.849277 2 C s
44 -5.397220 2 C px 74 4.651695 3 C py
41 -4.388124 2 C py 45 4.212302 2 C py
70 -4.049971 3 C py 73 -3.387435 3 C px
Vector 40 Occ=0.000000D+00 E= 4.169927D-01
MO Center= 2.2D-01, 4.2D-01, -1.3D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.250117 3 C s 43 10.266413 2 C s
45 -7.101171 2 C py 68 -6.015507 3 C s
73 5.257155 3 C px 121 3.802332 7 H s
141 -3.627514 9 H s 10 2.809753 1 C s
64 2.654006 3 C s 131 2.365387 8 H s
Vector 41 Occ=0.000000D+00 E= 4.317670D-01
MO Center= -1.5D-01, -1.3D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.763920 2 C s 14 -9.723380 1 C s
39 -6.017939 2 C s 72 -5.377091 3 C s
10 -2.884897 1 C s 35 2.807886 2 C s
141 2.785177 9 H s 73 -2.759578 3 C px
15 -2.308853 1 C px 68 -2.197768 3 C s
Vector 42 Occ=0.000000D+00 E= 4.374591D-01
MO Center= -6.3D-02, 1.8D-01, 4.7D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.358349 3 C s 43 -8.921045 2 C s
10 5.492468 1 C s 45 4.785521 2 C py
74 3.334117 3 C py 39 -3.221483 2 C s
121 -3.203335 7 H s 120 -2.592600 7 H s
100 -2.433874 5 H s 14 2.266981 1 C s
Vector 43 Occ=0.000000D+00 E= 4.518928D-01
MO Center= -9.6D-01, 3.6D-01, -4.8D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.736398 2 C s 72 -14.469636 3 C s
45 -6.192595 2 C py 17 3.441068 1 C pz
68 -3.241097 3 C s 74 -3.028782 3 C py
14 -2.908436 1 C s 10 -2.811124 1 C s
110 -2.545962 6 H s 73 2.400599 3 C px
Vector 44 Occ=0.000000D+00 E= 4.722798D-01
MO Center= -5.6D-01, 2.0D-01, 2.3D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.009849 2 C s 72 -7.524562 3 C s
14 -2.452441 1 C s 45 -2.223930 2 C py
73 2.066548 3 C px 91 -1.730087 4 H s
16 -1.557645 1 C py 101 1.302754 5 H s
10 -1.272415 1 C s 74 -1.154067 3 C py
Vector 45 Occ=0.000000D+00 E= 4.963242D-01
MO Center= 5.2D-01, -6.2D-01, 6.5D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.717256 3 C s 43 -11.750944 2 C s
45 5.570354 2 C py 14 4.516320 1 C s
10 4.072247 1 C s 68 -3.238376 3 C s
140 -2.940891 9 H s 16 -2.747732 1 C py
131 -2.344571 8 H s 121 -2.235161 7 H s
Vector 46 Occ=0.000000D+00 E= 5.318892D-01
MO Center= 3.4D-01, -7.7D-02, 1.0D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.840605 2 C s 10 -8.482702 1 C s
14 -7.989802 1 C s 72 -5.785804 3 C s
120 -2.734893 7 H s 6 2.517973 1 C s
130 2.356139 8 H s 121 -2.307336 7 H s
110 2.030464 6 H s 39 1.762936 2 C s
Vector 47 Occ=0.000000D+00 E= 5.343340D-01
MO Center= 5.7D-01, -7.2D-03, 4.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.396897 2 C s 14 -7.267749 1 C s
10 -6.490751 1 C s 72 -6.139880 3 C s
39 2.504285 2 C s 120 -2.475440 7 H s
6 2.005041 1 C s 130 1.990901 8 H s
100 1.632673 5 H s 90 1.487921 4 H s
Vector 48 Occ=0.000000D+00 E= 5.459058D-01
MO Center= 7.4D-01, -8.1D-01, 1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.773972 3 C s 68 11.664907 3 C s
43 6.155884 2 C s 14 4.696200 1 C s
39 -4.712973 2 C s 64 -4.183702 3 C s
10 3.472911 1 C s 140 -2.597915 9 H s
44 2.573555 2 C px 85 -2.335033 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.543140D-01
MO Center= -1.3D+00, 2.0D-01, 1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.708265 1 C s 6 -4.697939 1 C s
110 -3.309628 6 H s 24 -2.841135 1 C dxx
68 -2.718025 3 C s 14 2.689227 1 C s
27 -2.471968 1 C dyy 90 -2.364885 4 H s
39 -2.305854 2 C s 29 -2.256038 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.590227D-01
MO Center= 6.8D-01, 4.2D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.841587 2 C s 39 -10.557663 2 C s
72 -9.126772 3 C s 14 -4.653571 1 C s
68 3.326804 3 C s 120 2.848789 7 H s
131 2.824700 8 H s 73 2.696057 3 C px
35 2.662141 2 C s 10 -2.276395 1 C s
Vector 51 Occ=0.000000D+00 E= 5.705126D-01
MO Center= -7.5D-01, 3.9D-01, -3.2D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.202172 1 C s 68 7.508922 3 C s
44 5.000424 2 C px 72 -4.147124 3 C s
39 -3.503909 2 C s 12 3.418048 1 C py
100 -3.224847 5 H s 101 2.985268 5 H s
43 -2.583085 2 C s 91 -2.408338 4 H s
Vector 52 Occ=0.000000D+00 E= 5.737203D-01
MO Center= -1.1D+00, 8.5D-02, -3.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -7.584569 2 C s 14 6.991715 1 C s
10 5.487904 1 C s 13 -3.569216 1 C pz
44 3.197262 2 C px 90 -2.824383 4 H s
111 -2.730012 6 H s 72 2.573145 3 C s
91 2.327195 4 H s 100 -2.124709 5 H s
Vector 53 Occ=0.000000D+00 E= 6.002098D-01
MO Center= 4.9D-01, -2.0D-01, 3.5D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.526176 2 C s 39 -4.902777 2 C s
72 -4.072112 3 C s 14 -3.251998 1 C s
10 3.045033 1 C s 44 -1.940499 2 C px
42 -1.729975 2 C pz 71 1.671531 3 C pz
46 1.562405 2 C pz 40 1.414857 2 C px
Vector 54 Occ=0.000000D+00 E= 6.042875D-01
MO Center= -1.0D-01, 1.5D-01, -2.8D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.494251 2 C s 39 15.100219 2 C s
10 -11.593851 1 C s 72 9.671406 3 C s
14 5.505205 1 C s 44 5.464321 2 C px
45 4.304648 2 C py 15 3.853770 1 C px
35 -3.753961 2 C s 11 -3.688971 1 C px
Vector 55 Occ=0.000000D+00 E= 6.342139D-01
MO Center= 4.3D-01, -3.5D-01, 2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.241178 1 C s 39 -5.156137 2 C s
43 3.564520 2 C s 72 -2.989076 3 C s
110 -1.980767 6 H s 6 -1.649875 1 C s
13 1.623821 1 C pz 35 1.445366 2 C s
40 1.437068 2 C px 68 1.298719 3 C s
Vector 56 Occ=0.000000D+00 E= 6.846406D-01
MO Center= -2.0D-01, 2.3D-01, -1.6D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.872792 1 C s 43 -10.698178 2 C s
10 -6.999606 1 C s 39 4.871529 2 C s
73 4.148258 3 C px 40 -3.917581 2 C px
11 -3.306616 1 C px 120 3.167668 7 H s
140 -2.962982 9 H s 45 -2.876652 2 C py
Vector 57 Occ=0.000000D+00 E= 6.870667D-01
MO Center= 7.1D-01, -1.9D-01, 9.0D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.536996 1 C s 43 -15.478844 2 C s
44 11.357273 2 C px 73 -8.550847 3 C px
45 6.758100 2 C py 72 5.861137 3 C s
39 5.631596 2 C s 130 -5.476819 8 H s
120 -5.397629 7 H s 121 -5.021540 7 H s
Vector 58 Occ=0.000000D+00 E= 6.994980D-01
MO Center= -8.6D-02, 2.0D-02, 1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.763526 1 C s 43 -9.440872 2 C s
44 4.818369 2 C px 10 -3.782561 1 C s
15 3.406418 1 C px 40 -2.581675 2 C px
90 -2.371733 4 H s 39 2.355085 2 C s
72 -2.348593 3 C s 11 -2.305781 1 C px
Vector 59 Occ=0.000000D+00 E= 7.191716D-01
MO Center= 7.7D-01, -2.3D-01, 5.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.981644 3 C s 43 -18.448959 2 C s
68 -14.687217 3 C s 39 13.227608 2 C s
74 6.094447 3 C py 44 -6.019642 2 C px
70 -6.031381 3 C py 41 -5.806733 2 C py
45 5.430822 2 C py 40 5.112350 2 C px
Vector 60 Occ=0.000000D+00 E= 7.747473D-01
MO Center= 2.3D-01, -1.4D-01, -2.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.666903 2 C px 69 -3.135558 3 C px
70 -2.368575 3 C py 43 -2.278289 2 C s
44 -2.213051 2 C px 139 2.074626 9 H s
141 -2.084214 9 H s 73 2.050224 3 C px
131 1.963583 8 H s 74 1.726551 3 C py
Vector 61 Occ=0.000000D+00 E= 8.455676D-01
MO Center= -9.6D-01, 4.8D-01, -1.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.544272 3 C s 14 3.124141 1 C s
41 2.928155 2 C py 10 -2.291425 1 C s
72 -2.176972 3 C s 45 -1.628271 2 C py
43 -1.281285 2 C s 12 -1.255320 1 C py
119 -1.190862 7 H s 121 1.175896 7 H s
Vector 62 Occ=0.000000D+00 E= 8.824249D-01
MO Center= -4.9D-01, 3.3D-01, -2.3D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.149926 1 C s 72 3.520471 3 C s
41 -3.016894 2 C py 68 -3.004294 3 C s
14 -2.796262 1 C s 39 -1.881585 2 C s
45 1.665768 2 C py 6 -1.651578 1 C s
119 1.400551 7 H s 27 -1.280551 1 C dyy
Vector 63 Occ=0.000000D+00 E= 9.096676D-01
MO Center= 1.1D+00, -1.1D+00, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.850886 3 C px 73 -2.223141 3 C px
70 2.013523 3 C py 141 1.800268 9 H s
139 -1.653818 9 H s 131 -1.543082 8 H s
129 1.515097 8 H s 40 -1.417320 2 C px
44 1.266672 2 C px 74 -1.007739 3 C py
Vector 64 Occ=0.000000D+00 E= 9.263326D-01
MO Center= -3.7D-01, 3.5D-01, 7.0D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.236827 3 C s 41 2.000729 2 C py
39 -1.625682 2 C s 42 -1.461548 2 C pz
10 -1.367626 1 C s 43 1.353025 2 C s
72 -1.194021 3 C s 69 -1.161428 3 C px
14 -1.131980 1 C s 6 0.725272 1 C s
Vector 65 Occ=0.000000D+00 E= 9.286418D-01
MO Center= -2.3D-01, 4.3D-02, -3.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.684564 2 C s 10 -7.678477 1 C s
14 5.323878 1 C s 41 -4.945770 2 C py
68 -4.456229 3 C s 40 -3.917548 2 C px
69 3.543130 3 C px 43 -3.206536 2 C s
11 -3.185155 1 C px 35 -3.094372 2 C s
Vector 66 Occ=0.000000D+00 E= 9.880106D-01
MO Center= 5.9D-01, -2.7D-01, 1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.933971 1 C s 43 -1.610521 2 C s
39 1.383308 2 C s 10 -1.285438 1 C s
28 1.264734 1 C dyz 147 -1.129810 9 H pz
40 -1.096750 2 C px 71 1.093643 3 C pz
109 0.843769 6 H s 68 0.807266 3 C s
Vector 67 Occ=0.000000D+00 E= 1.015419D+00
MO Center= 5.3D-01, -4.0D-01, 2.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.855093 2 C px 68 -1.756851 3 C s
41 -1.653142 2 C py 72 1.570284 3 C s
10 1.461206 1 C s 71 1.102625 3 C pz
137 -1.090190 8 H pz 12 1.068699 1 C py
99 -1.017086 5 H s 127 0.766415 7 H pz
Vector 68 Occ=0.000000D+00 E= 1.027161D+00
MO Center= 1.6D-01, 3.1D-02, 8.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.303386 3 C s 10 5.538101 1 C s
40 4.681570 2 C px 43 -4.234873 2 C s
68 -2.742158 3 C s 41 -2.225688 2 C py
45 2.074830 2 C py 99 -1.707584 5 H s
12 1.583613 1 C py 11 1.548671 1 C px
Vector 69 Occ=0.000000D+00 E= 1.084449D+00
MO Center= -3.4D-01, 2.7D-02, -7.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.169373 2 C s 68 -7.228475 3 C s
14 -5.867765 1 C s 72 -5.166736 3 C s
70 -2.649163 3 C py 45 -2.584637 2 C py
35 2.273730 2 C s 69 1.932415 3 C px
44 -1.814661 2 C px 41 -1.719705 2 C py
Vector 70 Occ=0.000000D+00 E= 1.124845D+00
MO Center= -1.2D-02, 1.7D-02, -5.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.433261 2 C s 13 2.247402 1 C pz
86 1.759385 3 C dyz 42 -1.640684 2 C pz
10 -1.600450 1 C s 41 -1.400582 2 C py
64 -1.169240 3 C s 87 -1.095829 3 C dzz
90 1.052706 4 H s 72 1.029802 3 C s
Vector 71 Occ=0.000000D+00 E= 1.145805D+00
MO Center= -6.3D-02, 1.3D-01, -2.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.211451 3 C s 43 -4.499815 2 C s
45 3.023404 2 C py 10 2.897087 1 C s
64 -2.903420 3 C s 40 2.776145 2 C px
82 -2.168170 3 C dxx 13 -2.134229 1 C pz
41 -1.865100 2 C py 68 1.824365 3 C s
Vector 72 Occ=0.000000D+00 E= 1.162778D+00
MO Center= -4.4D-01, 6.6D-02, -9.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.879217 1 C pz 68 2.869074 3 C s
109 -2.155300 6 H s 10 2.087821 1 C s
40 1.897093 2 C px 64 -1.831648 3 C s
43 -1.637145 2 C s 17 -1.608508 1 C pz
39 -1.483287 2 C s 111 1.423768 6 H s
Vector 73 Occ=0.000000D+00 E= 1.172940D+00
MO Center= -7.5D-01, 6.1D-02, 2.3D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.614749 1 C s 43 -4.308384 2 C s
12 -3.736203 1 C py 41 3.539817 2 C py
68 3.023582 3 C s 10 2.284573 1 C s
44 2.292191 2 C px 39 -2.106205 2 C s
69 -1.762212 3 C px 70 1.703964 3 C py
Vector 74 Occ=0.000000D+00 E= 1.213092D+00
MO Center= -6.0D-01, 8.2D-02, -4.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.956897 3 C s 10 7.578921 1 C s
72 5.258509 3 C s 43 -4.555426 2 C s
11 4.286145 1 C px 64 3.843773 3 C s
35 -2.855920 2 C s 85 2.622796 3 C dyy
56 -2.594282 2 C dyy 6 -2.544271 1 C s
Vector 75 Occ=0.000000D+00 E= 1.243371D+00
MO Center= -9.1D-04, 1.5D-02, -2.4D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.780318 3 C s 10 -4.276589 1 C s
43 -3.727269 2 C s 14 3.226169 1 C s
35 -2.829205 2 C s 70 2.741993 3 C py
41 2.081845 2 C py 53 -2.052666 2 C dxx
40 -2.000985 2 C px 6 1.936482 1 C s
Vector 76 Occ=0.000000D+00 E= 1.285957D+00
MO Center= 1.6D-03, 2.9D-02, 8.3D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.788418 1 C dxz 68 1.692991 3 C s
84 1.695698 3 C dxz 57 -1.274306 2 C dyz
72 -1.277940 3 C s 11 1.072749 1 C px
28 -1.064652 1 C dyz 53 -1.016074 2 C dxx
35 -0.945812 2 C s 83 -0.937705 3 C dxy
Vector 77 Occ=0.000000D+00 E= 1.303184D+00
MO Center= 1.7D-01, -1.9D-01, 4.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.705195 1 C s 68 -9.957003 3 C s
72 8.610891 3 C s 43 -7.374356 2 C s
40 6.405589 2 C px 70 -4.824786 3 C py
39 4.483331 2 C s 41 -3.410865 2 C py
11 3.033679 1 C px 29 -2.402521 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.338111D+00
MO Center= -4.0D-02, 3.8D-01, -9.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.145322 1 C s 39 -7.734818 2 C s
43 4.185112 2 C s 40 4.127116 2 C px
72 -2.734984 3 C s 14 -2.679520 1 C s
27 -2.577886 1 C dyy 6 -2.285094 1 C s
11 2.032947 1 C px 35 1.874663 2 C s
Vector 79 Occ=0.000000D+00 E= 1.354446D+00
MO Center= -3.7D-01, 1.5D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.280057 3 C s 72 -3.513589 3 C s
10 -3.070190 1 C s 64 -2.342219 3 C s
43 2.325903 2 C s 40 -1.863918 2 C px
82 -1.781905 3 C dxx 87 -1.778523 3 C dzz
13 -1.749592 1 C pz 57 1.623329 2 C dyz
Vector 80 Occ=0.000000D+00 E= 1.375646D+00
MO Center= -3.4D-01, 1.9D-01, 4.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.032702 2 C s 72 -11.078741 3 C s
39 -9.588322 2 C s 68 9.200802 3 C s
64 -2.884082 3 C s 45 -2.634496 2 C py
41 2.401996 2 C py 35 2.121457 2 C s
70 2.111326 3 C py 87 -2.057402 3 C dzz
Vector 81 Occ=0.000000D+00 E= 1.391866D+00
MO Center= -6.2D-01, 3.3D-01, -2.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.856653 2 C s 43 -5.689180 2 C s
6 -3.744571 1 C s 24 -3.712066 1 C dxx
68 -3.704548 3 C s 40 -2.873076 2 C px
35 -2.758677 2 C s 27 -2.689578 1 C dyy
56 -2.465014 2 C dyy 58 -2.314191 2 C dzz
Vector 82 Occ=0.000000D+00 E= 1.431434D+00
MO Center= 3.6D-02, 2.6D-01, 1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.514931 2 C s 43 -7.086602 2 C s
72 4.917705 3 C s 12 2.729066 1 C py
99 -2.733068 5 H s 129 2.350055 8 H s
83 -1.862249 3 C dxy 69 1.739009 3 C px
25 -1.721817 1 C dxy 100 -1.694159 5 H s
Vector 83 Occ=0.000000D+00 E= 1.444994D+00
MO Center= -7.1D-01, 3.8D-01, -2.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.999329 1 C dyz 109 3.202042 6 H s
39 -3.102838 2 C s 89 -2.783482 4 H s
10 2.711232 1 C s 13 -2.268696 1 C pz
57 -2.260434 2 C dyz 68 1.856233 3 C s
29 -1.760592 1 C dzz 91 1.657952 4 H s
Vector 84 Occ=0.000000D+00 E= 1.456718D+00
MO Center= 5.0D-01, -4.9D-02, 3.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.269919 2 C s 41 -4.224318 2 C py
44 -4.234501 2 C px 43 -4.187395 2 C s
72 3.873813 3 C s 10 -3.601592 1 C s
69 3.374978 3 C px 74 3.229952 3 C py
68 -2.948754 3 C s 140 -2.908148 9 H s
Vector 85 Occ=0.000000D+00 E= 1.486585D+00
MO Center= 4.2D-01, -2.4D-01, 7.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.860162 3 C s 39 -9.542981 2 C s
10 9.146638 1 C s 72 -5.896340 3 C s
85 -4.431013 3 C dyy 64 -4.246243 3 C s
6 -4.177166 1 C s 35 3.913497 2 C s
43 3.795469 2 C s 29 -3.712912 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.511135D+00
MO Center= 3.8D-01, -8.3D-01, 9.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.986172 1 C s 68 7.384490 3 C s
43 -6.101033 2 C s 44 5.807996 2 C px
10 4.328713 1 C s 39 -3.994228 2 C s
130 -3.862084 8 H s 73 -2.851660 3 C px
121 -2.681107 7 H s 129 -2.544476 8 H s
Vector 87 Occ=0.000000D+00 E= 1.522147D+00
MO Center= -2.5D-01, 1.7D-02, 1.3D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.146873 1 C dxz 109 2.806093 6 H s
55 2.445149 2 C dxz 39 -2.187169 2 C s
110 1.662471 6 H s 117 -1.658004 6 H pz
13 -1.640324 1 C pz 86 -1.541622 3 C dyz
89 -1.252414 4 H s 9 -1.181668 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.531815D+00
MO Center= 2.6D-01, 7.5D-02, -5.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.325476 2 C s 14 10.402847 1 C s
39 8.807891 2 C s 10 6.920660 1 C s
44 4.975668 2 C px 72 4.159206 3 C s
73 -4.149347 3 C px 45 3.295026 2 C py
120 -3.076837 7 H s 40 2.576672 2 C px
Vector 89 Occ=0.000000D+00 E= 1.551649D+00
MO Center= -6.1D-01, -6.9D-02, -6.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.555595 1 C s 14 5.754000 1 C s
39 -4.802798 2 C s 90 -2.987752 4 H s
110 -2.836262 6 H s 43 -2.708432 2 C s
73 2.578678 3 C px 120 2.446875 7 H s
45 -2.305805 2 C py 129 2.125843 8 H s
Vector 90 Occ=0.000000D+00 E= 1.612460D+00
MO Center= -3.5D-01, 2.7D-02, -2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.658972 2 C s 14 5.812314 1 C s
6 5.774823 1 C s 43 -5.687739 2 C s
68 -5.474173 3 C s 10 -5.255697 1 C s
27 3.889397 1 C dyy 99 -3.734389 5 H s
29 3.589027 1 C dzz 139 3.219219 9 H s
Vector 91 Occ=0.000000D+00 E= 1.687032D+00
MO Center= -4.0D-01, 2.6D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.851463 1 C s 68 5.715686 3 C s
72 -4.787386 3 C s 54 4.660634 2 C dxy
6 4.226368 1 C s 10 -3.729964 1 C s
25 3.565800 1 C dxy 27 3.302419 1 C dyy
24 2.562452 1 C dxx 56 -2.495971 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.889497D+00
MO Center= 1.8D-01, -1.3D-01, 4.3D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.711972 7 H s 56 -7.815555 2 C dyy
82 7.150407 3 C dxx 139 -6.828389 9 H s
54 -6.501198 2 C dxy 39 5.301900 2 C s
35 -4.761605 2 C s 10 -4.613675 1 C s
68 -4.292583 3 C s 64 3.452935 3 C s
Vector 93 Occ=0.000000D+00 E= 1.967416D+00
MO Center= 5.0D-01, -2.8D-02, 5.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.570359 2 C dxx 129 6.491207 8 H s
64 -6.169173 3 C s 85 -5.950917 3 C dyy
43 5.725581 2 C s 6 -5.244116 1 C s
82 -4.827075 3 C dxx 10 4.756496 1 C s
14 -4.727879 1 C s 35 4.393581 2 C s
Vector 94 Occ=0.000000D+00 E= 2.603463D+00
MO Center= -1.1D+00, 2.0D-03, -1.5D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.794510 4 H s 109 -2.435857 6 H s
13 1.669519 1 C pz 39 1.635711 2 C s
68 -1.300398 3 C s 17 -1.221672 1 C pz
88 -1.103433 4 H s 91 -0.988802 4 H s
108 0.959291 6 H s 10 -0.951408 1 C s
Vector 95 Occ=0.000000D+00 E= 2.665796D+00
MO Center= -1.0D+00, 7.3D-01, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.120423 2 C s 72 -4.857008 3 C s
99 -3.948357 5 H s 14 -2.859065 1 C s
39 -2.099089 2 C s 12 2.032968 1 C py
45 -1.421364 2 C py 101 1.381702 5 H s
98 1.320338 5 H s 109 1.283958 6 H s
Vector 96 Occ=0.000000D+00 E= 2.724696D+00
MO Center= 2.5D-01, -2.5D-01, 7.0D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.733329 7 H s 129 -3.671388 8 H s
10 -3.249148 1 C s 14 3.232668 1 C s
39 2.389170 2 C s 72 -2.123349 3 C s
64 1.904227 3 C s 35 -1.884257 2 C s
56 -1.701623 2 C dyy 82 1.475362 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768791D+00
MO Center= 5.3D-01, -3.5D-02, 4.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.205449 2 C pz 67 1.051507 3 C pz
34 -0.951978 2 C pz 26 -0.887227 1 C dxz
63 -0.845287 3 C pz 14 0.718154 1 C s
43 -0.655551 2 C s 99 0.632440 5 H s
68 0.505976 3 C s 55 -0.498585 2 C dxz
Vector 98 Occ=0.000000D+00 E= 2.833241D+00
MO Center= 1.4D+00, -3.3D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.150852 3 C s 139 5.024244 9 H s
43 -4.701992 2 C s 64 -2.517040 3 C s
45 2.302388 2 C py 85 -2.135023 3 C dyy
119 2.123286 7 H s 129 2.119756 8 H s
41 -1.898653 2 C py 145 -1.801838 9 H px
Vector 99 Occ=0.000000D+00 E= 2.885846D+00
MO Center= 5.6D-01, -3.0D-01, 5.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.301992 4 H s 67 -1.247449 3 C pz
38 1.214822 2 C pz 63 0.878217 3 C pz
109 -0.847507 6 H s 34 -0.835369 2 C pz
13 0.756089 1 C pz 86 -0.656389 3 C dyz
72 0.564508 3 C s 57 -0.544098 2 C dyz
Vector 100 Occ=0.000000D+00 E= 2.964827D+00
MO Center= 2.9D-01, -2.3D-01, 3.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.590947 1 C s 43 -3.998959 2 C s
39 3.763189 2 C s 129 3.661492 8 H s
69 3.205811 3 C px 41 -2.851111 2 C py
40 -2.646327 2 C px 99 2.178988 5 H s
10 -2.008548 1 C s 72 1.857553 3 C s
Vector 101 Occ=0.000000D+00 E= 3.049285D+00
MO Center= -6.5D-01, 8.2D-02, -2.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.354867 6 H s 6 4.273618 1 C s
89 -4.069623 4 H s 14 -4.021712 1 C s
99 -3.577642 5 H s 119 3.188849 7 H s
35 -2.851012 2 C s 64 2.831486 3 C s
39 2.761128 2 C s 68 -2.732016 3 C s
Vector 102 Occ=0.000000D+00 E= 3.091208D+00
MO Center= 7.0D-02, -1.2D-01, -5.2D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.237854 4 H s 13 1.236240 1 C pz
78 0.989671 3 C dxz 51 0.916474 2 C dyz
129 0.772469 8 H s 64 -0.709418 3 C s
6 -0.703846 1 C s 12 0.673243 1 C py
28 -0.667619 1 C dyz 119 -0.637434 7 H s
Vector 103 Occ=0.000000D+00 E= 3.144368D+00
MO Center= -3.2D-01, 4.7D-02, -4.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.673738 7 H s 43 -2.294577 2 C s
72 2.299047 3 C s 10 -2.279114 1 C s
39 2.288107 2 C s 35 -2.069403 2 C s
109 -2.013949 6 H s 85 1.866495 3 C dyy
89 -1.680194 4 H s 64 1.582463 3 C s
Vector 104 Occ=0.000000D+00 E= 3.165668D+00
MO Center= 6.0D-01, -2.9D-01, 9.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.070110 1 C s 119 -2.016367 7 H s
35 1.887980 2 C s 53 1.861723 2 C dxx
85 -1.583277 3 C dyy 64 -1.341407 3 C s
139 1.297796 9 H s 6 -1.267494 1 C s
39 -1.272622 2 C s 40 1.195138 2 C px
Vector 105 Occ=0.000000D+00 E= 3.174533D+00
MO Center= 1.5D-01, -1.3D-01, 3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.912868 6 H s 10 1.868783 1 C s
53 1.450732 2 C dxx 35 1.195906 2 C s
70 -1.201844 3 C py 13 1.155106 1 C pz
40 1.008837 2 C px 85 -1.011717 3 C dyy
119 -0.987004 7 H s 99 0.965432 5 H s
Vector 106 Occ=0.000000D+00 E= 3.194147D+00
MO Center= 3.9D-01, -4.0D-02, 3.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.316142 3 C s 64 -2.517935 3 C s
119 -2.309092 7 H s 139 1.932655 9 H s
82 -1.842908 3 C dxx 10 1.706705 1 C s
69 -1.467113 3 C px 99 -1.451806 5 H s
87 -1.343703 3 C dzz 54 -1.304918 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.216551D+00
MO Center= -7.4D-01, 1.2D-01, -9.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.629093 4 H s 26 1.551351 1 C dxz
28 1.226176 1 C dyz 68 -1.201557 3 C s
20 -1.064176 1 C dxz 57 -0.795100 2 C dyz
109 0.787300 6 H s 22 -0.619731 1 C dyz
80 -0.579649 3 C dyz 51 0.565827 2 C dyz
Vector 108 Occ=0.000000D+00 E= 3.316881D+00
MO Center= 6.2D-02, 1.9D-01, 4.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.033628 2 C s 40 -1.798535 2 C px
10 -1.636713 1 C s 119 1.515742 7 H s
69 1.270475 3 C px 68 -1.126971 3 C s
83 1.121933 3 C dxy 72 -1.108966 3 C s
11 -0.939270 1 C px 27 0.886605 1 C dyy
Vector 109 Occ=0.000000D+00 E= 3.380556D+00
MO Center= 4.7D-01, 1.4D-01, 3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.461287 1 C s 39 -3.201530 2 C s
40 3.105251 2 C px 85 -2.129996 3 C dyy
72 1.788096 3 C s 83 -1.757690 3 C dxy
69 -1.726035 3 C px 73 -1.724184 3 C px
120 -1.674749 7 H s 129 1.679313 8 H s
Vector 110 Occ=0.000000D+00 E= 3.404647D+00
MO Center= -1.0D-01, -1.2D-03, 8.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.414166 1 C s 72 2.388903 3 C s
43 -2.223059 2 C s 40 1.855323 2 C px
68 -1.235631 3 C s 11 1.171496 1 C px
14 1.011757 1 C s 26 0.992351 1 C dxz
49 0.871139 2 C dxz 27 -0.795503 1 C dyy
Vector 111 Occ=0.000000D+00 E= 3.424739D+00
MO Center= 2.4D-01, -1.8D-01, 4.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.232675 1 C s 72 5.218209 3 C s
68 -4.872263 3 C s 43 -3.935073 2 C s
40 3.186302 2 C px 11 2.667394 1 C px
6 -2.060899 1 C s 29 -1.660052 1 C dzz
44 -1.656290 2 C px 70 -1.634993 3 C py
Vector 112 Occ=0.000000D+00 E= 3.510999D+00
MO Center= -7.0D-01, 2.8D-01, -1.1D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.689307 3 C s 39 -2.982995 2 C s
41 2.725458 2 C py 139 -2.656579 9 H s
25 -2.137374 1 C dxy 89 1.924286 4 H s
64 1.665743 3 C s 129 -1.639976 8 H s
72 -1.618324 3 C s 82 1.424709 3 C dxx
Vector 113 Occ=0.000000D+00 E= 3.544382D+00
MO Center= -2.4D-01, 1.0D-01, -4.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.013128 1 C pz 89 1.747303 4 H s
9 1.525543 1 C pz 72 -1.528403 3 C s
28 -1.500392 1 C dyz 99 1.438483 5 H s
55 1.428431 2 C dxz 43 1.341713 2 C s
129 -1.289641 8 H s 109 -1.278625 6 H s
Vector 114 Occ=0.000000D+00 E= 3.575983D+00
MO Center= -6.4D-01, 2.4D-01, -7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.593809 1 C pz 109 -2.476954 6 H s
89 2.446477 4 H s 26 -1.902260 1 C dxz
39 1.652788 2 C s 68 -1.660718 3 C s
13 1.357566 1 C pz 28 -1.172765 1 C dyz
117 1.091049 6 H pz 5 -1.019940 1 C pz
Vector 115 Occ=0.000000D+00 E= 3.593252D+00
MO Center= 1.6D-01, -2.0D-01, 5.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.954269 2 C s 43 -2.422891 2 C s
119 -2.144654 7 H s 66 -2.062365 3 C py
109 1.999914 6 H s 129 -1.800421 8 H s
35 1.787117 2 C s 14 1.529217 1 C s
53 1.533283 2 C dxx 68 -1.523474 3 C s
Vector 116 Occ=0.000000D+00 E= 3.608206D+00
MO Center= -3.3D-01, 1.0D-01, -3.7D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.638863 5 H s 14 2.277138 1 C s
12 -2.186967 1 C py 8 -2.056100 1 C py
28 2.026413 1 C dyz 54 -1.852398 2 C dxy
129 -1.762206 8 H s 44 1.705266 2 C px
56 -1.517941 2 C dyy 89 -1.364113 4 H s
Vector 117 Occ=0.000000D+00 E= 3.666829D+00
MO Center= -1.8D-01, 5.7D-02, 2.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.345104 8 H s 64 4.016617 3 C s
53 -3.658125 2 C dxx 85 3.666638 3 C dyy
14 -3.582542 1 C s 119 3.226756 7 H s
43 3.102789 2 C s 39 -2.746916 2 C s
83 2.669634 3 C dxy 139 -2.628936 9 H s
Vector 118 Occ=0.000000D+00 E= 3.669172D+00
MO Center= 2.6D-01, -7.2D-02, -2.2D-03, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.260352 3 C s 129 -2.130497 8 H s
139 -1.867723 9 H s 82 1.611713 3 C dxx
85 1.509066 3 C dyy 89 -1.455137 4 H s
53 -1.443442 2 C dxx 43 1.269650 2 C s
109 1.189287 6 H s 28 1.103845 1 C dyz
Vector 119 Occ=0.000000D+00 E= 3.720950D+00
MO Center= -3.7D-02, 1.3D-01, -2.4D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.526968 7 H s 72 2.867800 3 C s
54 -2.710790 2 C dxy 99 -2.659800 5 H s
37 -2.598974 2 C py 43 -2.461018 2 C s
25 -1.878939 1 C dxy 139 1.845793 9 H s
64 -1.650367 3 C s 8 1.377407 1 C py
Vector 120 Occ=0.000000D+00 E= 3.779687D+00
MO Center= 1.1D-01, -1.3D-01, 8.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.914739 2 C dxy 139 2.621321 9 H s
83 -2.592931 3 C dxy 68 2.517754 3 C s
70 2.296579 3 C py 39 -2.235555 2 C s
41 2.030839 2 C py 65 -1.958685 3 C px
37 1.912390 2 C py 66 1.820725 3 C py
Vector 121 Occ=0.000000D+00 E= 3.806884D+00
MO Center= -1.3D+00, 3.1D-01, -2.5D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.713044 2 C s 14 -1.131012 1 C s
72 -1.105013 3 C s 129 -0.995221 8 H s
83 0.975323 3 C dxy 56 0.949070 2 C dyy
35 0.710534 2 C s 104 -0.658066 5 H pz
139 -0.650502 9 H s 119 -0.644260 7 H s
Vector 122 Occ=0.000000D+00 E= 3.837436D+00
MO Center= 3.7D-01, -2.1D-02, 2.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.433139 9 H s 82 -3.326624 3 C dxx
56 3.220028 2 C dyy 119 -2.913900 7 H s
6 2.194377 1 C s 14 -1.897184 1 C s
29 1.749274 1 C dzz 109 -1.652215 6 H s
65 -1.619890 3 C px 10 -1.534870 1 C s
Vector 123 Occ=0.000000D+00 E= 3.936553D+00
MO Center= 8.8D-01, -3.6D-01, 1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.745236 3 C s 53 -0.662511 2 C dxx
65 0.644361 3 C px 6 0.614508 1 C s
56 0.601327 2 C dyy 144 0.559893 9 H pz
14 -0.545833 1 C s 10 -0.533228 1 C s
39 -0.529081 2 C s 139 -0.506881 9 H s
Vector 124 Occ=0.000000D+00 E= 3.938756D+00
MO Center= 7.0D-01, -4.2D-01, 7.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.206883 2 C s 14 1.144836 1 C s
10 0.907967 1 C s 68 -0.864938 3 C s
65 -0.782924 3 C px 139 0.782998 9 H s
143 0.604232 9 H py 39 0.591432 2 C s
54 0.563725 2 C dxy 57 0.555914 2 C dyz
Vector 125 Occ=0.000000D+00 E= 3.950241D+00
MO Center= -1.1D+00, 1.3D-02, -7.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.935920 1 C dxz 68 -0.741097 3 C s
92 -0.732238 4 H px 9 -0.713293 1 C pz
112 0.672375 6 H px 89 -0.619563 4 H s
20 -0.542872 1 C dxz 117 -0.521852 6 H pz
72 -0.474332 3 C s 115 -0.469768 6 H px
Vector 126 Occ=0.000000D+00 E= 3.993689D+00
MO Center= 1.2D+00, -1.0D+00, 1.8D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.899289 3 C dxz 78 0.881677 3 C dxz
134 0.759816 8 H pz 144 -0.731136 9 H pz
137 -0.675985 8 H pz 147 0.646706 9 H pz
86 -0.636594 3 C dyz 80 0.626226 3 C dyz
72 -0.273663 3 C s 55 0.259839 2 C dxz
Vector 127 Occ=0.000000D+00 E= 4.017736D+00
MO Center= 7.8D-01, 2.6D-01, 6.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.845075 7 H pz 57 0.817047 2 C dyz
127 -0.782921 7 H pz 51 -0.719224 2 C dyz
43 -0.677240 2 C s 72 0.583329 3 C s
144 -0.530724 9 H pz 147 0.490015 9 H pz
84 -0.466103 3 C dxz 134 -0.460652 8 H pz
Vector 128 Occ=0.000000D+00 E= 4.045892D+00
MO Center= -7.1D-01, 3.0D-01, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.970659 1 C s 39 -3.082804 2 C s
68 2.173862 3 C s 72 -1.966887 3 C s
36 -1.418694 2 C px 119 1.413486 7 H s
11 -1.379826 1 C px 7 -1.322320 1 C px
139 -1.290375 9 H s 90 -1.210250 4 H s
Vector 129 Occ=0.000000D+00 E= 4.077031D+00
MO Center= -6.8D-01, 1.3D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.207914 3 C s 43 3.081154 2 C s
39 -1.792209 2 C s 45 -1.400425 2 C py
83 1.144937 3 C dxy 6 1.034197 1 C s
54 0.994673 2 C dxy 56 0.947768 2 C dyy
82 -0.939994 3 C dxx 53 -0.880239 2 C dxx
Vector 130 Occ=0.000000D+00 E= 4.113802D+00
MO Center= -1.3D+00, 7.4D-01, -3.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.073030 1 C pz 28 0.887794 1 C dyz
104 0.890261 5 H pz 107 -0.843494 5 H pz
22 -0.563104 1 C dyz 14 -0.532051 1 C s
20 0.498211 1 C dxz 9 -0.479791 1 C pz
93 -0.422642 4 H py 90 0.405616 4 H s
Vector 131 Occ=0.000000D+00 E= 4.118057D+00
MO Center= 2.3D-02, 2.8D-01, -3.3D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.386936 1 C s 39 -2.145896 2 C s
40 2.144961 2 C px 72 1.805887 3 C s
43 -1.476651 2 C s 54 -1.415254 2 C dxy
35 1.394040 2 C s 119 -1.378383 7 H s
27 -1.365919 1 C dyy 68 1.350715 3 C s
Vector 132 Occ=0.000000D+00 E= 4.161354D+00
MO Center= -5.6D-01, 1.5D-01, 4.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.778604 3 C dyy 129 1.764553 8 H s
53 1.690785 2 C dxx 54 -1.313347 2 C dxy
12 1.251655 1 C py 119 1.222823 7 H s
56 -1.174316 2 C dyy 83 -1.144372 3 C dxy
64 -1.003599 3 C s 6 -0.986055 1 C s
Vector 133 Occ=0.000000D+00 E= 4.233326D+00
MO Center= 1.5D-01, 5.3D-01, -3.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.386744 3 C s 10 -3.251732 1 C s
41 2.847858 2 C py 40 -2.393728 2 C px
72 -2.222544 3 C s 39 -2.161884 2 C s
70 1.790166 3 C py 43 1.577274 2 C s
11 -1.442042 1 C px 85 -1.275556 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.279573D+00
MO Center= -4.8D-01, -3.7D-01, 4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.230662 2 C s 68 -4.062512 3 C s
10 -2.608960 1 C s 72 2.082554 3 C s
35 -2.001807 2 C s 119 1.988619 7 H s
43 -1.951692 2 C s 56 -1.783405 2 C dyy
64 1.756045 3 C s 82 1.743858 3 C dxx
Vector 135 Occ=0.000000D+00 E= 4.438001D+00
MO Center= -3.9D-02, -1.9D-02, 9.1D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.144355 2 C s 139 3.004533 9 H s
68 -2.526308 3 C s 43 -2.418661 2 C s
14 2.334613 1 C s 82 -2.275483 3 C dxx
119 -1.930875 7 H s 129 1.668310 8 H s
54 1.582249 2 C dxy 145 -1.319215 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641255D+00
MO Center= 7.1D-01, -3.6D-01, 9.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.395907 1 C s 43 -3.698582 2 C s
68 2.498521 3 C s 129 -2.377595 8 H s
44 1.931341 2 C px 85 1.852556 3 C dyy
53 -1.839389 2 C dxx 35 -1.695642 2 C s
139 -1.685948 9 H s 6 1.450232 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903711D+00
MO Center= 7.0D-02, 3.1D-01, -3.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.042481 2 C dxx 6 -1.794012 1 C s
139 1.780184 9 H s 7 -1.639609 1 C px
14 -1.564770 1 C s 24 -1.519828 1 C dxx
10 1.417970 1 C s 36 -1.404983 2 C px
64 -1.354876 3 C s 82 -1.339723 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.059444D+00
MO Center= -1.1D+00, -6.4D-02, -2.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.296431 1 C pz 22 -1.078543 1 C dyz
89 0.914223 4 H s 20 -0.889703 1 C dxz
44 -0.872689 2 C px 109 -0.797820 6 H s
14 -0.705200 1 C s 94 0.698225 4 H pz
73 0.628445 3 C px 114 0.611701 6 H pz
Vector 139 Occ=0.000000D+00 E= 5.085436D+00
MO Center= -1.2D-01, -3.4D-01, 1.7D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.808579 2 C s 72 -2.030986 3 C s
73 1.681924 3 C px 119 1.666040 7 H s
44 -1.372101 2 C px 14 -1.351717 1 C s
45 -1.232346 2 C py 66 -1.104835 3 C py
130 1.074677 8 H s 56 -1.046859 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.132921D+00
MO Center= -6.8D-01, 3.3D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.184274 2 C dxy 72 -1.522779 3 C s
8 1.391241 1 C py 43 1.258065 2 C s
44 1.229582 2 C px 66 1.142032 3 C py
99 -0.972814 5 H s 74 -0.943585 3 C py
103 0.850500 5 H py 119 -0.807358 7 H s
Vector 141 Occ=0.000000D+00 E= 5.191483D+00
MO Center= 9.0D-01, -9.4D-03, 9.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.418546 2 C py 43 -2.157009 2 C s
66 2.145430 3 C py 83 -1.955690 3 C dxy
65 -1.823446 3 C px 54 1.549231 2 C dxy
35 -1.451020 2 C s 39 1.382888 2 C s
72 1.357147 3 C s 48 1.253821 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651045D+00
MO Center= 6.9D-01, -2.1D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.320667 3 C s 39 4.635981 2 C s
35 4.480444 2 C s 43 -4.325372 2 C s
68 3.389032 3 C s 14 2.865600 1 C s
76 -2.280452 3 C dxx 79 -2.256578 3 C dyy
81 -2.262281 3 C dzz 47 -2.231043 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.814533D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.122382 1 C s 6 6.566258 1 C s
21 -3.149252 1 C dyy 23 -3.159252 1 C dzz
18 -3.119169 1 C dxx 43 -2.700849 2 C s
27 -2.526778 1 C dyy 29 -2.432679 1 C dzz
24 -2.408606 1 C dxx 14 1.843712 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954177D+00
MO Center= 6.1D-01, -1.5D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.861283 2 C s 68 -5.897702 3 C s
35 4.360405 2 C s 64 -4.284899 3 C s
72 3.271821 3 C s 43 -3.159045 2 C s
10 -2.665127 1 C s 50 -2.300670 2 C dyy
52 -2.289167 2 C dzz 47 -2.254725 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463167D+01
MO Center= 6.7D-01, -2.3D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.147616 2 C s 39 5.121280 2 C s
64 4.913666 3 C s 68 4.511482 3 C s
35 3.569391 2 C s 14 3.438556 1 C s
60 -3.253985 3 C s 31 -2.926267 2 C s
53 -2.043603 2 C dxx 56 -2.020346 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532706D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.5D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.676616 1 C s 6 5.825206 1 C s
2 -4.468840 1 C s 27 -2.826603 1 C dyy
23 -2.742150 1 C dzz 21 -2.724546 1 C dyy
18 -2.691696 1 C dxx 24 -2.666674 1 C dxx
29 -2.613185 1 C dzz 1 2.509518 1 C s
Vector 147 Occ=0.000000D+00 E= 3.564486D+01
MO Center= 6.5D-01, -1.5D-01, 7.5D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.345478 2 C s 68 -6.994638 3 C s
43 -4.744943 2 C s 72 4.432129 3 C s
35 4.169029 2 C s 64 -3.796948 3 C s
31 -3.402253 2 C s 60 3.070952 3 C s
53 -2.428860 2 C dxx 58 -2.335798 2 C dzz
center of mass
--------------
x = 0.05154970 y = -0.00328159 z = 0.00575542
moments of inertia (a.u.)
------------------
69.554155996515 59.654737439168 -19.463314155234
59.654737439168 165.282893404853 9.913967105422
-19.463314155234 9.913967105422 218.221552079786
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.144244 -0.072122 -0.072122 -0.000000
1 0 1 0 0.067233 0.033617 0.033617 0.000000
1 0 0 1 -0.012845 -0.006422 -0.006422 -0.000000
2 2 0 0 -14.640497 -58.028077 -58.028077 101.415657
2 1 1 0 0.053054 17.826901 17.826901 -35.600747
2 1 0 1 0.186706 -6.029314 -6.029314 12.245334
2 0 2 0 -14.269923 -28.834646 -28.834646 43.399370
2 0 1 1 -0.156586 3.048881 3.048881 -6.254347
2 0 0 2 -16.324129 -11.805590 -11.805590 7.287050
Task times cpu: 17.6s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17398967 0.38117067 -0.14289475
2 C 6.0000 0.31641533 0.35120967 0.00630725
3 C 6.0000 1.05026133 -0.74493333 0.15790825
4 H 1.0000 -1.49938467 -0.23110833 -0.98699375
5 H 1.0000 -1.52417867 1.39760867 -0.34056375
6 H 1.0000 -1.67337267 0.01935067 0.75554225
7 H 1.0000 0.81589233 1.31538767 -0.00450975
8 H 1.0000 0.60047833 -1.73031733 0.17720925
9 H 1.0000 2.12444333 -0.69560333 0.27139125
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8529432227
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53985
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62065
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -56.58220
24 Torsion 3 2 1 5 -175.00217
25 Torsion 3 2 1 6 64.48323
26 Torsion 4 1 2 7 123.97583
27 Torsion 5 1 2 7 5.55586
28 Torsion 6 1 2 7 -114.95874
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17398967 0.38117067 -0.14289475
C 0.31641533 0.35120967 0.00630725
C 1.05026133 -0.74493333 0.15790825
H -1.49938467 -0.23110833 -0.98699375
H -1.52417867 1.39760867 -0.34056375
H -1.67337267 0.01935067 0.75554225
H 0.81589233 1.31538767 -0.00450975
H 0.60047833 -1.73031733 0.17720925
H 2.12444333 -0.69560333 0.27139125
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1048.2
Time prior to 1st pass: 1048.2
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9482677240 -1.89D+02 4.30D-04 8.12D-03 1052.6
d= 0,ls=0.0,diis 2 -117.9498098446 -1.54D-03 6.00D-05 5.56D-05 1056.9
d= 0,ls=0.0,diis 3 -117.9498261327 -1.63D-05 1.26D-05 2.70D-06 1061.0
d= 0,ls=0.0,diis 4 -117.9498259602 1.73D-07 6.65D-06 4.26D-06 1065.2
Total DFT energy = -117.949825960179
One electron energy = -297.128706014916
Coulomb energy = 126.836072391657
Exchange-Corr. energy = -18.510135559591
Nuclear repulsion energy = 70.852943222671
Numeric. integr. density = 24.000003319197
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017819D+01
MO Center= 3.2D-01, 3.5D-01, 6.4D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564823 2 C s 31 0.452873 2 C s
39 0.069553 2 C s 43 -0.048072 2 C s
35 0.029981 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016838D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565124 1 C s 2 0.452961 1 C s
10 0.059721 1 C s 6 0.035049 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016249D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564842 3 C s 60 0.452933 3 C s
68 0.058611 3 C s 64 0.036445 3 C s
Vector 4 Occ=2.000000D+00 E=-7.906503D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343717 2 C s 64 0.256640 3 C s
6 0.254100 1 C s 39 0.137532 2 C s
31 -0.128648 2 C s 60 -0.096703 3 C s
68 0.096904 3 C s 2 -0.093469 1 C s
30 -0.086635 2 C s 10 0.083649 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894467D-01
MO Center= -2.6D-01, 5.3D-03, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340852 1 C s 64 -0.308057 3 C s
10 0.149863 1 C s 2 -0.126018 1 C s
68 -0.114896 3 C s 36 -0.111704 2 C px
60 0.110614 3 C s 99 0.087460 5 H s
1 -0.084082 1 C s 32 -0.080022 2 C px
Vector 6 Occ=2.000000D+00 E=-5.569972D-01
MO Center= 3.8D-01, -7.5D-02, 4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301453 2 C s 64 -0.233186 3 C s
119 0.138036 7 H s 39 0.134088 2 C s
6 -0.130119 1 C s 129 -0.116428 8 H s
66 0.115552 3 C py 118 0.114288 7 H s
68 -0.108923 3 C s 31 -0.101830 2 C s
Vector 7 Occ=2.000000D+00 E=-4.702928D-01
MO Center= 4.8D-01, 1.1D-03, 4.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.206085 3 C px 139 0.173798 9 H s
37 0.162695 2 C py 61 0.151855 3 C px
138 0.125309 9 H s 99 0.122083 5 H s
8 0.121394 1 C py 119 0.121953 7 H s
33 0.119942 2 C py 69 0.096217 3 C px
Vector 8 Occ=2.000000D+00 E=-4.279280D-01
MO Center= 3.6D-03, -3.2D-01, 4.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223652 3 C py 129 -0.182436 8 H s
36 0.169807 2 C px 62 0.164241 3 C py
7 -0.157722 1 C px 128 -0.125188 8 H s
32 0.119359 2 C px 37 -0.119563 2 C py
8 -0.114058 1 C py 70 0.113398 3 C py
Vector 9 Occ=2.000000D+00 E=-4.195626D-01
MO Center= -1.2D+00, 1.6D-01, -1.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275488 1 C pz 5 0.196939 1 C pz
109 0.197155 6 H s 89 -0.193293 4 H s
13 0.167173 1 C pz 108 0.138815 6 H s
88 -0.135692 4 H s 38 0.102704 2 C pz
110 0.084275 6 H s 90 -0.082384 4 H s
Vector 10 Occ=2.000000D+00 E=-3.750591D-01
MO Center= -4.9D-01, 3.6D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.220786 1 C py 99 0.216698 5 H s
65 -0.159427 3 C px 4 0.157467 1 C py
98 0.155918 5 H s 12 0.149330 1 C py
139 -0.124172 9 H s 37 -0.117720 2 C py
61 -0.117023 3 C px 100 0.116677 5 H s
Vector 11 Occ=2.000000D+00 E=-3.475665D-01
MO Center= 2.8D-01, 1.5D-02, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.186100 7 H s 7 0.169801 1 C px
36 -0.161090 2 C px 129 -0.142274 8 H s
37 -0.136063 2 C py 118 -0.134176 7 H s
139 0.130469 9 H s 3 0.117207 1 C px
66 0.115447 3 C py 32 -0.110899 2 C px
Vector 12 Occ=2.000000D+00 E=-2.615682D-01
MO Center= 5.3D-01, -2.2D-01, 7.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275254 3 C pz 38 0.253599 2 C pz
71 0.235587 3 C pz 42 0.215681 2 C pz
63 0.183074 3 C pz 34 0.167977 2 C pz
109 -0.089902 6 H s 9 -0.084661 1 C pz
89 0.081809 4 H s 110 -0.074943 6 H s
Vector 13 Occ=0.000000D+00 E=-7.042307D-03
MO Center= 4.1D-01, -3.6D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.765739 6 H s 91 -0.668362 4 H s
75 0.658524 3 C pz 46 -0.649766 2 C pz
42 -0.384493 2 C pz 71 0.346684 3 C pz
14 -0.321561 1 C s 110 0.277298 6 H s
38 -0.259115 2 C pz 90 -0.236493 4 H s
Vector 14 Occ=0.000000D+00 E=-4.501931D-03
MO Center= -6.0D-01, 4.5D-01, -1.4D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.813685 1 C s 43 -3.830883 2 C s
72 2.698254 3 C s 44 1.656604 2 C px
121 -1.413789 7 H s 45 1.108328 2 C py
131 -1.112173 8 H s 101 -1.089396 5 H s
91 -1.000037 4 H s 111 -0.914376 6 H s
Vector 15 Occ=0.000000D+00 E= 1.514273D-02
MO Center= 4.9D-01, 4.9D-01, 8.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.439291 1 C s 121 2.673580 7 H s
72 -2.430598 3 C s 141 1.564267 9 H s
45 -1.452828 2 C py 43 -1.418757 2 C s
91 -1.265448 4 H s 111 -1.173029 6 H s
101 -0.593724 5 H s 131 -0.588479 8 H s
Vector 16 Occ=0.000000D+00 E= 1.716195D-02
MO Center= 4.6D-01, -5.9D-01, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.216071 8 H s 72 -1.871991 3 C s
101 -1.876914 5 H s 141 1.594239 9 H s
121 -1.208530 7 H s 43 1.184117 2 C s
74 0.605219 3 C py 16 0.553998 1 C py
45 0.512976 2 C py 15 -0.494058 1 C px
Vector 17 Occ=0.000000D+00 E= 3.978338D-02
MO Center= -1.5D+00, -1.7D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.620321 6 H s 91 -2.795844 4 H s
43 -2.036309 2 C s 72 1.680729 3 C s
17 -1.339191 1 C pz 101 -0.868776 5 H s
46 0.755436 2 C pz 14 0.540803 1 C s
73 -0.536896 3 C px 45 0.473843 2 C py
Vector 18 Occ=0.000000D+00 E= 4.563227D-02
MO Center= 8.9D-01, -4.7D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.143248 9 H s 43 5.497086 2 C s
131 -5.233027 8 H s 121 -4.790917 7 H s
73 -3.679960 3 C px 44 3.511441 2 C px
74 -3.161363 3 C py 72 -2.978278 3 C s
45 1.761203 2 C py 101 1.018551 5 H s
Vector 19 Occ=0.000000D+00 E= 5.050468D-02
MO Center= -8.0D-01, 2.6D-01, -4.8D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.786569 2 C s 72 -6.479853 3 C s
101 4.793061 5 H s 14 -3.061121 1 C s
131 3.070153 8 H s 91 -3.029610 4 H s
73 2.406168 3 C px 16 -1.972806 1 C py
111 -1.893407 6 H s 141 -1.324844 9 H s
Vector 20 Occ=0.000000D+00 E= 7.912526D-02
MO Center= -8.5D-01, -2.1D-01, -1.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.190092 3 C s 43 -6.941600 2 C s
45 3.937477 2 C py 74 2.610717 3 C py
16 -2.578967 1 C py 44 -2.268725 2 C px
15 -2.206303 1 C px 14 -2.078084 1 C s
111 -1.471841 6 H s 131 1.419641 8 H s
Vector 21 Occ=0.000000D+00 E= 8.757228D-02
MO Center= 5.4D-01, -2.5D-01, 9.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.166338 2 C s 91 2.023374 4 H s
111 -1.817670 6 H s 72 -1.596992 3 C s
14 -1.068236 1 C s 75 0.947582 3 C pz
46 0.744550 2 C pz 45 -0.712376 2 C py
121 0.531215 7 H s 16 0.468080 1 C py
Vector 22 Occ=0.000000D+00 E= 9.154467D-02
MO Center= 2.9D-02, 9.4D-02, -3.2D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.976411 2 C s 14 -17.922134 1 C s
72 -17.472278 3 C s 45 -8.127123 2 C py
121 7.346488 7 H s 73 6.352805 3 C px
44 -5.849820 2 C px 15 -5.621293 1 C px
141 -4.022185 9 H s 131 3.253155 8 H s
Vector 23 Occ=0.000000D+00 E= 1.118451D-01
MO Center= -5.1D-01, 6.5D-01, 1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.333667 3 C s 43 5.055432 2 C s
111 3.575928 6 H s 91 -3.537010 4 H s
17 -3.379321 1 C pz 45 -2.795168 2 C py
14 -2.173114 1 C s 131 1.377887 8 H s
44 1.003159 2 C px 141 -0.850145 9 H s
Vector 24 Occ=0.000000D+00 E= 1.136780D-01
MO Center= 8.1D-02, 4.3D-01, -1.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.844260 3 C s 45 3.952601 2 C py
44 -3.784683 2 C px 14 -2.852128 1 C s
16 -2.236820 1 C py 91 -2.036563 4 H s
111 1.837975 6 H s 131 -1.696979 8 H s
17 -1.614353 1 C pz 68 1.310000 3 C s
Vector 25 Occ=0.000000D+00 E= 1.236924D-01
MO Center= -9.1D-01, 4.2D-01, -1.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.097492 1 C s 101 -3.708714 5 H s
91 -2.748287 4 H s 141 -2.743390 9 H s
44 2.441609 2 C px 111 -2.369184 6 H s
72 1.860309 3 C s 68 -1.352114 3 C s
39 -1.338331 2 C s 15 -1.309659 1 C px
Vector 26 Occ=0.000000D+00 E= 1.364231D-01
MO Center= 4.2D-01, 6.7D-01, -4.5D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.031084 1 C s 72 -9.540554 3 C s
121 6.197929 7 H s 45 -5.456635 2 C py
43 -3.466607 2 C s 91 -2.400439 4 H s
141 2.108005 9 H s 74 -1.991856 3 C py
111 -1.954431 6 H s 44 1.926315 2 C px
Vector 27 Occ=0.000000D+00 E= 1.395903D-01
MO Center= 3.7D-01, 1.6D-01, 1.0D-01, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.799951 1 C pz 46 -4.679633 2 C pz
111 -3.919762 6 H s 14 -3.723972 1 C s
91 3.590988 4 H s 72 2.681398 3 C s
75 2.350481 3 C pz 74 2.174212 3 C py
44 -2.153294 2 C px 15 -2.110678 1 C px
Vector 28 Occ=0.000000D+00 E= 1.397898D-01
MO Center= 3.5D-01, -4.3D-01, -3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.468739 1 C s 72 -11.216275 3 C s
44 5.413446 2 C px 101 -4.417065 5 H s
43 -4.243750 2 C s 141 4.214234 9 H s
16 3.365043 1 C py 131 3.009870 8 H s
73 -2.619128 3 C px 121 -2.336120 7 H s
Vector 29 Occ=0.000000D+00 E= 1.431916D-01
MO Center= 5.1D-01, -7.3D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.363376 1 C s 72 -25.200371 3 C s
44 19.520210 2 C px 74 -11.253440 3 C py
15 9.456844 1 C px 131 -7.236484 8 H s
45 -5.569498 2 C py 91 3.364447 4 H s
111 1.796143 6 H s 17 1.778155 1 C pz
Vector 30 Occ=0.000000D+00 E= 1.588901D-01
MO Center= 1.1D+00, -6.3D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.806894 3 C px 141 -10.283120 9 H s
131 9.278291 8 H s 14 7.562749 1 C s
45 -6.723388 2 C py 121 6.439090 7 H s
72 -6.402022 3 C s 74 5.084970 3 C py
43 -4.849827 2 C s 44 -4.197588 2 C px
Vector 31 Occ=0.000000D+00 E= 1.708321D-01
MO Center= -2.0D-01, 3.7D-01, 8.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.049630 2 C s 72 -27.862558 3 C s
101 6.750735 5 H s 44 5.885557 2 C px
121 -5.766256 7 H s 74 -5.545304 3 C py
16 -4.136823 1 C py 73 3.682289 3 C px
111 -3.273411 6 H s 39 -2.142418 2 C s
Vector 32 Occ=0.000000D+00 E= 1.888589D-01
MO Center= -1.4D+00, -2.2D-01, -1.7D-01, r^2= 9.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.080453 3 C s 43 -13.388640 2 C s
45 5.848784 2 C py 91 -3.708143 4 H s
74 3.627522 3 C py 111 3.407584 6 H s
44 -2.544126 2 C px 90 2.267430 4 H s
121 -2.230071 7 H s 73 -2.137268 3 C px
Vector 33 Occ=0.000000D+00 E= 1.982397D-01
MO Center= -3.2D-02, -5.3D-02, -7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.019352 3 C s 43 -30.449087 2 C s
45 12.378165 2 C py 74 8.622738 3 C py
44 -7.125260 2 C px 73 -4.920683 3 C px
121 -3.290356 7 H s 68 -2.912080 3 C s
39 2.779233 2 C s 101 -2.792102 5 H s
Vector 34 Occ=0.000000D+00 E= 2.140896D-01
MO Center= 6.9D-01, -2.1D-01, 6.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.388711 2 C s 14 -32.987311 1 C s
72 -30.218720 3 C s 44 -10.723291 2 C px
45 -9.812499 2 C py 15 -9.322320 1 C px
121 5.085940 7 H s 73 4.589453 3 C px
140 3.429596 9 H s 39 -3.394150 2 C s
Vector 35 Occ=0.000000D+00 E= 2.239941D-01
MO Center= -2.7D-01, 3.9D-01, 6.8D-03, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.526358 2 C s 72 -21.286376 3 C s
73 8.072417 3 C px 45 -4.567678 2 C py
141 -3.999092 9 H s 74 -2.719743 3 C py
120 -2.714491 7 H s 100 2.577811 5 H s
16 -2.545416 1 C py 110 -2.208600 6 H s
Vector 36 Occ=0.000000D+00 E= 2.571627D-01
MO Center= -5.0D-01, 1.4D-01, -3.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.237730 1 C s 44 16.095452 2 C px
43 -15.328551 2 C s 15 8.096949 1 C px
74 -6.402584 3 C py 121 -6.321418 7 H s
72 -6.274271 3 C s 73 -6.057750 3 C px
131 -5.953468 8 H s 141 4.938572 9 H s
Vector 37 Occ=0.000000D+00 E= 3.027192D-01
MO Center= -9.2D-01, 3.7D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.562882 1 C s 43 -17.934074 2 C s
10 7.518108 1 C s 73 6.491231 3 C px
121 6.211975 7 H s 45 -6.006640 2 C py
39 -5.914961 2 C s 141 -5.407311 9 H s
90 -5.055413 4 H s 110 -4.969028 6 H s
Vector 38 Occ=0.000000D+00 E= 3.466729D-01
MO Center= 2.6D-01, -1.3D-01, 2.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.560422 1 C s 44 14.949003 2 C px
43 -12.878997 2 C s 73 -11.260814 3 C px
131 -7.888444 8 H s 74 -7.698035 3 C py
45 7.085975 2 C py 141 6.535040 9 H s
10 6.068556 1 C s 121 -6.086611 7 H s
Vector 39 Occ=0.000000D+00 E= 3.568491D-01
MO Center= 3.9D-01, -6.1D-01, 7.8D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.596345 3 C s 43 -10.882935 2 C s
68 -9.141264 3 C s 39 7.775185 2 C s
44 -5.030267 2 C px 74 4.489824 3 C py
45 4.384887 2 C py 41 -4.360667 2 C py
70 -4.072860 3 C py 73 -3.664916 3 C px
Vector 40 Occ=0.000000D+00 E= 4.193592D-01
MO Center= 3.3D-01, 4.8D-01, 1.4D-03, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.783833 3 C s 43 -8.686002 2 C s
45 7.074563 2 C py 68 5.940431 3 C s
73 -5.935333 3 C px 141 4.271046 9 H s
121 -3.884247 7 H s 10 -3.441535 1 C s
131 -2.729194 8 H s 64 -2.691266 3 C s
Vector 41 Occ=0.000000D+00 E= 4.331183D-01
MO Center= -2.6D-02, -1.2D-01, -9.0D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.590098 2 C s 14 -9.070005 1 C s
39 -6.675152 2 C s 72 -4.575691 3 C s
68 -3.410564 3 C s 35 3.008281 2 C s
15 -2.440667 1 C px 73 -2.042044 3 C px
121 -2.024175 7 H s 141 1.941576 9 H s
Vector 42 Occ=0.000000D+00 E= 4.386323D-01
MO Center= -3.3D-01, 1.6D-01, -1.4D-02, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -14.789815 3 C s 43 14.064455 2 C s
45 -5.639633 2 C py 10 -5.484539 1 C s
14 -3.940940 1 C s 74 -3.671141 3 C py
121 3.036337 7 H s 100 2.582927 5 H s
120 2.374261 7 H s 6 1.607686 1 C s
Vector 43 Occ=0.000000D+00 E= 4.469089D-01
MO Center= -7.8D-01, 2.2D-01, -2.2D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.852953 2 C s 72 -15.075859 3 C s
45 -6.165819 2 C py 14 -3.568483 1 C s
10 -3.530264 1 C s 74 -3.050074 3 C py
17 2.814213 1 C pz 68 -2.458546 3 C s
110 -2.367018 6 H s 73 2.326812 3 C px
Vector 44 Occ=0.000000D+00 E= 4.698380D-01
MO Center= -7.2D-01, 3.2D-01, -7.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.516173 2 C s 72 -3.378459 3 C s
17 -1.982141 1 C pz 91 -1.827665 4 H s
111 1.353376 6 H s 14 -1.296758 1 C s
13 1.006523 1 C pz 73 0.890155 3 C px
45 -0.866345 2 C py 16 -0.839633 1 C py
Vector 45 Occ=0.000000D+00 E= 4.968136D-01
MO Center= 5.4D-01, -6.7D-01, 9.0D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.286392 3 C s 43 -11.199527 2 C s
45 5.236239 2 C py 14 4.491997 1 C s
10 3.814393 1 C s 68 -3.782182 3 C s
140 -2.947069 9 H s 16 -2.820115 1 C py
131 -2.373878 8 H s 141 -2.062133 9 H s
Vector 46 Occ=0.000000D+00 E= 5.333030D-01
MO Center= 6.1D-01, -4.1D-02, 8.4D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.948877 2 C s 14 -4.835468 1 C s
10 -4.685906 1 C s 72 -3.626443 3 C s
13 -1.683720 1 C pz 120 -1.600021 7 H s
121 -1.524094 7 H s 110 1.513378 6 H s
130 1.397021 8 H s 6 1.374223 1 C s
Vector 47 Occ=0.000000D+00 E= 5.352475D-01
MO Center= 3.5D-01, -8.0D-02, 4.7D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.035609 2 C s 14 -10.321224 1 C s
10 -8.760333 1 C s 72 -7.962519 3 C s
120 -3.316765 7 H s 130 2.785667 8 H s
6 2.638270 1 C s 121 -2.507406 7 H s
39 2.483963 2 C s 101 1.894060 5 H s
Vector 48 Occ=0.000000D+00 E= 5.471337D-01
MO Center= 8.2D-01, -7.6D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.483147 3 C s 72 -11.527103 3 C s
43 6.210792 2 C s 14 4.478986 1 C s
64 -4.093904 3 C s 39 -3.849903 2 C s
140 -2.815001 9 H s 44 2.390525 2 C px
85 -2.297707 3 C dyy 82 -2.124292 3 C dxx
Vector 49 Occ=0.000000D+00 E= 5.560066D-01
MO Center= -1.6D+00, 7.1D-02, 2.9D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.686897 1 C s 43 -5.313763 2 C s
6 -4.993648 1 C s 14 4.451247 1 C s
110 -3.515512 6 H s 24 -3.019178 1 C dxx
90 -2.954751 4 H s 68 -2.726423 3 C s
27 -2.684057 1 C dyy 29 -2.356234 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.588317D-01
MO Center= 8.1D-01, 4.4D-01, 7.4D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.466770 2 C s 39 -11.062093 2 C s
72 -9.430960 3 C s 14 -3.729700 1 C s
68 3.684841 3 C s 35 2.899993 2 C s
120 2.889217 7 H s 131 2.727716 8 H s
73 2.657099 3 C px 69 -2.194019 3 C px
Vector 51 Occ=0.000000D+00 E= 5.710543D-01
MO Center= -8.4D-01, 3.9D-01, -2.4D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.038416 1 C s 68 6.644301 3 C s
44 4.700323 2 C px 43 -3.471500 2 C s
12 3.130117 1 C py 39 -3.143264 2 C s
10 3.082295 1 C s 100 -3.094005 5 H s
72 -2.972171 3 C s 101 2.778412 5 H s
Vector 52 Occ=0.000000D+00 E= 5.727280D-01
MO Center= -1.0D+00, 2.0D-01, -2.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.695407 1 C s 43 -6.347554 2 C s
10 4.832749 1 C s 44 3.830018 2 C px
68 3.733176 3 C s 13 -3.349946 1 C pz
111 -2.845967 6 H s 100 -2.480355 5 H s
90 -2.351899 4 H s 15 1.996000 1 C px
Vector 53 Occ=0.000000D+00 E= 6.001011D-01
MO Center= 6.3D-01, -2.4D-01, 2.0D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.993986 2 C s 42 -1.923682 2 C pz
39 -1.892625 2 C s 71 1.767522 3 C pz
46 1.755044 2 C pz 72 -1.659154 3 C s
75 -1.295784 3 C pz 14 -1.223104 1 C s
10 1.198568 1 C s 17 -1.050135 1 C pz
Vector 54 Occ=0.000000D+00 E= 6.060195D-01
MO Center= -2.5D-01, 1.9D-01, -1.7D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.483069 2 C s 39 16.570582 2 C s
10 -13.384803 1 C s 72 10.452917 3 C s
44 5.730970 2 C px 14 5.383493 1 C s
45 4.527810 2 C py 35 -4.167976 2 C s
40 -4.105691 2 C px 11 -3.918162 1 C px
Vector 55 Occ=0.000000D+00 E= 6.308974D-01
MO Center= 4.9D-01, -3.9D-01, 1.8D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.842567 1 C s 39 -3.298306 2 C s
43 2.248025 2 C s 72 -1.871985 3 C s
13 1.680998 1 C pz 110 -1.493478 6 H s
91 -1.181784 4 H s 6 -0.995155 1 C s
40 0.942561 2 C px 35 0.909653 2 C s
Vector 56 Occ=0.000000D+00 E= 6.858797D-01
MO Center= 5.9D-01, -4.6D-02, 2.7D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.390141 3 C px 44 -6.681417 2 C px
10 -6.367729 1 C s 45 -6.327763 2 C py
120 5.803199 7 H s 130 4.969125 8 H s
140 -4.932199 9 H s 121 4.840453 7 H s
141 -4.861637 9 H s 40 -4.702883 2 C px
Vector 57 Occ=0.000000D+00 E= 6.881920D-01
MO Center= -4.1D-01, 1.7D-01, -1.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.521040 1 C s 43 -20.877514 2 C s
44 9.803390 2 C px 39 7.611773 2 C s
15 4.910108 1 C px 73 -4.396233 3 C px
72 4.333232 3 C s 45 3.520830 2 C py
10 -3.422535 1 C s 130 -3.220861 8 H s
Vector 58 Occ=0.000000D+00 E= 6.987176D-01
MO Center= 2.4D-01, -4.9D-02, 1.1D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.830330 1 C s 43 -6.124612 2 C s
44 3.061604 2 C px 10 -2.306897 1 C s
15 2.133288 1 C px 40 -1.648853 2 C px
90 -1.576360 4 H s 39 1.523890 2 C s
11 -1.411897 1 C px 72 -1.312910 3 C s
Vector 59 Occ=0.000000D+00 E= 7.184359D-01
MO Center= 7.6D-01, -2.4D-01, 7.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.159765 3 C s 43 -18.018280 2 C s
68 -14.694360 3 C s 39 12.977620 2 C s
44 -6.226277 2 C px 74 6.147827 3 C py
70 -6.053868 3 C py 41 -5.725368 2 C py
45 5.455608 2 C py 40 5.218099 2 C px
Vector 60 Occ=0.000000D+00 E= 7.743450D-01
MO Center= 2.3D-01, -1.3D-01, 6.6D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.725541 2 C px 69 -3.106463 3 C px
43 -2.641622 2 C s 70 -2.462715 3 C py
44 -2.184777 2 C px 139 2.097956 9 H s
141 -2.064613 9 H s 73 1.979014 3 C px
131 1.937098 8 H s 72 1.859618 3 C s
Vector 61 Occ=0.000000D+00 E= 8.525926D-01
MO Center= -1.2D+00, 4.3D-01, -4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.206101 3 C s 41 1.873319 2 C py
14 1.660001 1 C s 10 -1.524260 1 C s
72 -1.399035 3 C s 45 -0.989025 2 C py
12 -0.812532 1 C py 119 -0.733408 7 H s
39 -0.724529 2 C s 116 0.714390 6 H py
Vector 62 Occ=0.000000D+00 E= 8.807676D-01
MO Center= -2.4D-01, 4.1D-01, -2.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.012748 1 C s 68 -4.169170 3 C s
72 4.115579 3 C s 41 -3.961462 2 C py
14 -2.843521 1 C s 45 2.053973 2 C py
6 -1.926070 1 C s 119 1.697414 7 H s
27 -1.444335 1 C dyy 121 -1.435693 7 H s
Vector 63 Occ=0.000000D+00 E= 9.081308D-01
MO Center= 1.1D+00, -1.1D+00, 1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.737164 3 C px 73 -2.403512 3 C px
70 2.048747 3 C py 14 -1.873318 1 C s
141 1.859169 9 H s 131 -1.600265 8 H s
129 1.566430 8 H s 139 -1.494218 9 H s
39 -1.308216 2 C s 72 1.252792 3 C s
Vector 64 Occ=0.000000D+00 E= 9.222573D-01
MO Center= -4.7D-01, 3.1D-01, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.374865 2 C pz 10 1.227140 1 C s
68 -0.996249 3 C s 72 0.890336 3 C s
41 -0.740115 2 C py 127 -0.733035 7 H pz
13 -0.630002 1 C pz 86 -0.561627 3 C dyz
55 -0.557976 2 C dxz 95 0.560218 4 H px
Vector 65 Occ=0.000000D+00 E= 9.264161D-01
MO Center= -2.0D-01, 5.3D-02, -1.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.069783 2 C s 10 -7.285981 1 C s
14 5.495789 1 C s 41 -5.352033 2 C py
68 -5.023387 3 C s 69 3.833864 3 C px
40 -3.783670 2 C px 43 -3.626414 2 C s
35 -3.211704 2 C s 11 -3.121102 1 C px
Vector 66 Occ=0.000000D+00 E= 9.889671D-01
MO Center= 6.4D-01, -3.4D-01, 9.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.262560 1 C dyz 71 1.187902 3 C pz
147 -1.149978 9 H pz 14 0.914486 1 C s
109 0.877450 6 H s 43 -0.805467 2 C s
89 -0.782654 4 H s 26 0.759949 1 C dxz
57 0.725653 2 C dyz 39 0.713207 2 C s
Vector 67 Occ=0.000000D+00 E= 1.017783D+00
MO Center= 5.6D-01, -3.9D-01, 3.8D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.610388 2 C px 10 1.549597 1 C s
72 1.446148 3 C s 68 -1.201503 3 C s
137 -1.129090 8 H pz 41 -1.067853 2 C py
71 1.036725 3 C pz 127 0.840378 7 H pz
55 -0.814916 2 C dxz 99 -0.745581 5 H s
Vector 68 Occ=0.000000D+00 E= 1.025611D+00
MO Center= 1.2D-01, 8.1D-02, 6.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.341565 3 C s 10 6.063427 1 C s
40 5.047030 2 C px 43 -3.999257 2 C s
68 -2.944865 3 C s 41 -2.299852 2 C py
45 2.009122 2 C py 99 -1.877680 5 H s
12 1.725663 1 C py 11 1.680524 1 C px
Vector 69 Occ=0.000000D+00 E= 1.083743D+00
MO Center= -3.2D-01, 1.9D-02, -5.5D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.356089 2 C s 68 -7.379323 3 C s
14 -5.913976 1 C s 72 -5.235855 3 C s
70 -2.711191 3 C py 45 -2.577047 2 C py
35 2.291902 2 C s 69 2.008391 3 C px
44 -1.904115 2 C px 41 -1.868650 2 C py
Vector 70 Occ=0.000000D+00 E= 1.127193D+00
MO Center= -4.7D-02, 5.4D-02, -4.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.565096 1 C pz 86 1.916403 3 C dyz
42 -1.858956 2 C pz 39 1.372429 2 C s
90 0.984284 4 H s 84 -0.969495 3 C dxz
71 0.925830 3 C pz 41 -0.897597 2 C py
72 0.900578 3 C s 43 -0.870774 2 C s
Vector 71 Occ=0.000000D+00 E= 1.145348D+00
MO Center= 1.3D-01, 8.9D-02, 2.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.505452 3 C s 43 -4.998281 2 C s
64 -3.411807 3 C s 45 3.192132 2 C py
40 3.153680 2 C px 10 2.945975 1 C s
68 2.596516 3 C s 82 -2.491246 3 C dxx
87 -2.103591 3 C dzz 41 -1.908225 2 C py
Vector 72 Occ=0.000000D+00 E= 1.161584D+00
MO Center= -5.9D-01, 9.3D-02, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.311370 1 C pz 109 -2.249655 6 H s
89 1.709436 4 H s 17 -1.683261 1 C pz
68 1.670932 3 C s 111 1.465244 6 H s
28 -1.381526 1 C dyz 84 1.211730 3 C dxz
91 -1.025847 4 H s 10 0.996264 1 C s
Vector 73 Occ=0.000000D+00 E= 1.172690D+00
MO Center= -7.9D-01, 6.9D-02, -2.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.396902 1 C s 43 -3.768795 2 C s
12 -3.741906 1 C py 41 3.632030 2 C py
68 3.091759 3 C s 39 -2.444021 2 C s
10 2.396817 1 C s 44 2.223665 2 C px
69 -1.835082 3 C px 70 1.597052 3 C py
Vector 74 Occ=0.000000D+00 E= 1.213907D+00
MO Center= -5.4D-01, 6.8D-02, -4.9D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.318869 3 C s 10 7.810846 1 C s
72 5.491252 3 C s 43 -4.782141 2 C s
11 4.253968 1 C px 64 3.921849 3 C s
35 -2.813274 2 C s 85 2.675759 3 C dyy
6 -2.629739 1 C s 56 -2.582276 2 C dyy
Vector 75 Occ=0.000000D+00 E= 1.246958D+00
MO Center= 3.2D-02, -1.1D-02, -1.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.153384 3 C s 10 -4.467378 1 C s
14 3.585885 1 C s 43 -3.316164 2 C s
35 -3.048276 2 C s 70 3.059081 3 C py
41 2.283961 2 C py 40 -2.249819 2 C px
53 -2.227287 2 C dxx 6 2.030736 1 C s
Vector 76 Occ=0.000000D+00 E= 1.283780D+00
MO Center= -1.8D-01, 2.9D-02, -8.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.960218 1 C dxz 84 1.840202 3 C dxz
57 -1.477512 2 C dyz 28 -1.320805 1 C dyz
68 0.882423 3 C s 107 0.832007 5 H pz
115 -0.778126 6 H px 147 -0.697103 9 H pz
11 0.673482 1 C px 72 -0.656280 3 C s
Vector 77 Occ=0.000000D+00 E= 1.301619D+00
MO Center= 2.9D-01, -2.2D-01, 5.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.361607 1 C s 68 -9.196156 3 C s
72 8.111943 3 C s 43 -7.124243 2 C s
40 6.162108 2 C px 70 -4.624321 3 C py
39 4.345026 2 C s 11 3.117747 1 C px
41 -3.110050 2 C py 73 -2.271451 3 C px
Vector 78 Occ=0.000000D+00 E= 1.339600D+00
MO Center= 3.8D-02, 4.5D-01, -5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.248200 1 C s 39 -8.167463 2 C s
40 4.615072 2 C px 43 3.891581 2 C s
27 -2.784792 1 C dyy 68 -2.763746 3 C s
14 -2.688402 1 C s 6 -2.620434 1 C s
11 2.420862 1 C px 72 -2.106459 3 C s
Vector 79 Occ=0.000000D+00 E= 1.356944D+00
MO Center= -4.3D-01, 4.9D-02, -1.2D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.980891 3 C s 72 -3.807666 3 C s
43 3.250041 2 C s 13 -2.260075 1 C pz
55 -1.898970 2 C dxz 64 -1.737492 3 C s
90 -1.735506 4 H s 86 1.700497 3 C dyz
57 1.661064 2 C dyz 87 -1.379324 3 C dzz
Vector 80 Occ=0.000000D+00 E= 1.370132D+00
MO Center= -3.7D-01, 2.2D-01, 2.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.713838 2 C s 72 -11.251835 3 C s
68 9.924480 3 C s 39 -8.195087 2 C s
64 -3.315355 3 C s 45 -2.608510 2 C py
87 -2.335977 3 C dzz 85 -2.263185 3 C dyy
41 2.245289 2 C py 70 2.118587 3 C py
Vector 81 Occ=0.000000D+00 E= 1.391644D+00
MO Center= -5.8D-01, 3.3D-01, -6.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.469672 2 C s 43 -6.638563 2 C s
68 -4.141640 3 C s 6 -3.774304 1 C s
24 -3.774810 1 C dxx 40 -2.957593 2 C px
72 2.943817 3 C s 35 -2.906479 2 C s
27 -2.626497 1 C dyy 56 -2.553311 2 C dyy
Vector 82 Occ=0.000000D+00 E= 1.433587D+00
MO Center= -4.3D-03, 2.9D-01, -7.1D-03, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.404404 2 C s 43 -6.967930 2 C s
72 4.745490 3 C s 12 2.926951 1 C py
99 -2.890510 5 H s 129 2.431516 8 H s
83 -1.825753 3 C dxy 100 -1.792654 5 H s
25 -1.727932 1 C dxy 69 1.730858 3 C px
Vector 83 Occ=0.000000D+00 E= 1.446143D+00
MO Center= -7.4D-01, 4.3D-01, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.198186 1 C dyz 109 3.082996 6 H s
89 -2.930691 4 H s 57 -2.390357 2 C dyz
13 -2.352630 1 C pz 39 -1.801066 2 C s
91 1.509554 4 H s 9 -1.484008 1 C pz
97 -1.368760 4 H pz 117 -1.303992 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.457718D+00
MO Center= 5.6D-01, -7.4D-02, 6.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.739259 2 C s 43 -4.592220 2 C s
44 -4.405765 2 C px 41 -4.311889 2 C py
72 4.236115 3 C s 10 -3.649209 1 C s
69 3.493444 3 C px 74 3.352974 3 C py
68 -3.174574 3 C s 140 -3.010465 9 H s
Vector 85 Occ=0.000000D+00 E= 1.487639D+00
MO Center= 4.1D-01, -2.3D-01, 6.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.990749 2 C s 68 -9.903994 3 C s
10 -9.007196 1 C s 72 5.979325 3 C s
85 4.333133 3 C dyy 6 4.260772 1 C s
64 4.209871 3 C s 43 -4.129619 2 C s
35 -3.919642 2 C s 29 3.835650 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.512194D+00
MO Center= 4.2D-01, -8.7D-01, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.202702 1 C s 68 7.118623 3 C s
43 -6.647157 2 C s 44 5.803687 2 C px
10 4.668430 1 C s 130 -3.932759 8 H s
39 -3.708515 2 C s 73 -2.907832 3 C px
121 -2.688767 7 H s 129 -2.577969 8 H s
Vector 87 Occ=0.000000D+00 E= 1.521437D+00
MO Center= -3.3D-01, 5.9D-02, 5.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.336812 1 C dxz 55 2.717991 2 C dxz
109 2.600745 6 H s 89 -1.763728 4 H s
13 -1.678259 1 C pz 86 -1.602485 3 C dyz
110 1.477111 6 H s 117 -1.469576 6 H pz
9 -1.220643 1 C pz 39 -1.212619 2 C s
Vector 88 Occ=0.000000D+00 E= 1.531667D+00
MO Center= 3.6D-01, 2.7D-02, -7.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.868952 2 C s 14 10.099245 1 C s
39 8.713841 2 C s 10 7.030684 1 C s
44 4.916832 2 C px 73 -4.130987 3 C px
72 3.682262 3 C s 45 3.128581 2 C py
120 -3.060324 7 H s 40 2.543901 2 C px
Vector 89 Occ=0.000000D+00 E= 1.553382D+00
MO Center= -6.7D-01, -5.6D-02, -6.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.103127 1 C s 14 6.065269 1 C s
39 -4.838055 2 C s 43 -3.083390 2 C s
90 -3.053550 4 H s 110 -2.967119 6 H s
73 2.554166 3 C px 120 2.499363 7 H s
45 -2.322243 2 C py 24 -2.233999 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.616076D+00
MO Center= -3.4D-01, 2.0D-02, -2.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.876819 2 C s 43 -6.200492 2 C s
14 5.987340 1 C s 6 5.712380 1 C s
68 -5.612607 3 C s 10 -5.066184 1 C s
27 3.820578 1 C dyy 99 -3.697749 5 H s
29 3.571451 1 C dzz 139 3.271658 9 H s
Vector 91 Occ=0.000000D+00 E= 1.687618D+00
MO Center= -4.0D-01, 2.5D-01, -4.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.161006 1 C s 68 5.995575 3 C s
72 -4.946077 3 C s 54 4.612039 2 C dxy
6 4.192664 1 C s 25 3.555495 1 C dxy
10 -3.483734 1 C s 27 3.262029 1 C dyy
24 2.522368 1 C dxx 56 -2.464266 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.892516D+00
MO Center= 1.9D-01, -1.4D-01, 3.6D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.784787 7 H s 56 -7.860037 2 C dyy
82 7.178713 3 C dxx 139 -6.846687 9 H s
54 -6.593027 2 C dxy 39 5.507606 2 C s
35 -4.815401 2 C s 68 -4.516918 3 C s
10 -4.465406 1 C s 64 3.474871 3 C s
Vector 93 Occ=0.000000D+00 E= 1.966597D+00
MO Center= 5.0D-01, -2.8D-02, 5.1D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.566478 2 C dxx 129 6.490618 8 H s
64 -6.157974 3 C s 85 -5.946523 3 C dyy
43 5.683160 2 C s 6 -5.210579 1 C s
82 -4.813248 3 C dxx 10 4.718873 1 C s
14 -4.671424 1 C s 35 4.381831 2 C s
Vector 94 Occ=0.000000D+00 E= 2.597327D+00
MO Center= -1.1D+00, 2.0D-02, -1.3D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.668658 4 H s 109 -2.548789 6 H s
13 1.719010 1 C pz 17 -1.266713 1 C pz
88 -1.063236 4 H s 108 1.008344 6 H s
91 -0.928079 4 H s 39 0.872737 2 C s
111 0.843393 6 H s 9 0.795331 1 C pz
Vector 95 Occ=0.000000D+00 E= 2.670526D+00
MO Center= -1.1D+00, 7.6D-01, -1.8D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.244695 2 C s 72 -4.863584 3 C s
99 -4.029482 5 H s 14 -3.032951 1 C s
12 2.145473 1 C py 39 -2.099656 2 C s
45 -1.425031 2 C py 101 1.427745 5 H s
98 1.340755 5 H s 16 -1.309355 1 C py
Vector 96 Occ=0.000000D+00 E= 2.721775D+00
MO Center= 2.3D-01, -2.5D-01, 5.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.731632 7 H s 129 -3.639620 8 H s
10 -3.323685 1 C s 14 3.331583 1 C s
39 2.395505 2 C s 72 -2.211870 3 C s
64 1.904991 3 C s 35 -1.880862 2 C s
56 -1.701422 2 C dyy 82 1.493548 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768594D+00
MO Center= 5.6D-01, -5.3D-02, 5.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.208625 2 C pz 67 1.065465 3 C pz
34 -0.954193 2 C pz 26 -0.882718 1 C dxz
63 -0.854701 3 C pz 55 -0.508637 2 C dxz
91 0.416000 4 H s 111 -0.399400 6 H s
42 -0.385911 2 C pz 57 0.376805 2 C dyz
Vector 98 Occ=0.000000D+00 E= 2.834235D+00
MO Center= 1.4D+00, -3.5D-01, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.098292 3 C s 139 5.075550 9 H s
43 -4.803643 2 C s 64 -2.590241 3 C s
45 2.255921 2 C py 129 2.187783 8 H s
85 -2.175242 3 C dyy 119 2.070589 7 H s
41 -1.889708 2 C py 145 -1.820066 9 H px
Vector 99 Occ=0.000000D+00 E= 2.884883D+00
MO Center= 5.5D-01, -2.9D-01, 6.5D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -1.245385 3 C pz 38 1.218457 2 C pz
89 1.214773 4 H s 109 -1.013736 6 H s
63 0.881093 3 C pz 34 -0.840301 2 C pz
13 0.833121 1 C pz 86 -0.666108 3 C dyz
9 0.558881 1 C pz 17 -0.559147 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.962849D+00
MO Center= 2.9D-01, -2.5D-01, 4.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.732095 1 C s 43 -4.115622 2 C s
129 3.704480 8 H s 39 3.661356 2 C s
69 3.200129 3 C px 41 -2.811627 2 C py
40 -2.675172 2 C px 99 2.249051 5 H s
10 -1.988293 1 C s 72 1.881536 3 C s
Vector 101 Occ=0.000000D+00 E= 3.057159D+00
MO Center= -6.3D-01, 7.1D-02, -4.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -4.213406 6 H s 6 4.174207 1 C s
89 -4.074445 4 H s 14 -3.664796 1 C s
99 -3.515504 5 H s 119 3.175939 7 H s
39 2.805182 2 C s 35 -2.773257 2 C s
68 -2.719584 3 C s 64 2.695206 3 C s
Vector 102 Occ=0.000000D+00 E= 3.087709D+00
MO Center= 8.9D-02, -1.2D-01, -1.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.840366 4 H s 13 1.327225 1 C pz
109 -1.076928 6 H s 78 1.028786 3 C dxz
51 0.914798 2 C dyz 28 -0.693842 1 C dyz
9 0.655738 1 C pz 57 -0.597284 2 C dyz
84 -0.596337 3 C dxz 22 0.578632 1 C dyz
Vector 103 Occ=0.000000D+00 E= 3.146063D+00
MO Center= -4.0D-01, 8.0D-02, -3.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.026467 7 H s 39 2.490550 2 C s
72 2.380921 3 C s 43 -2.365192 2 C s
35 -2.329078 2 C s 109 -2.250472 6 H s
10 -2.205449 1 C s 89 -2.167218 4 H s
85 2.009114 3 C dyy 64 1.884809 3 C s
Vector 104 Occ=0.000000D+00 E= 3.165986D+00
MO Center= 6.6D-01, -3.8D-01, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.445197 1 C s 119 -1.438118 7 H s
35 1.306818 2 C s 53 1.290228 2 C dxx
109 1.293636 6 H s 85 -1.111713 3 C dyy
80 1.100767 3 C dyz 64 -0.970976 3 C s
139 0.953054 9 H s 13 -0.933123 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.174183D+00
MO Center= 2.1D-01, -8.0D-02, 2.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.362292 1 C s 53 1.998509 2 C dxx
35 1.802192 2 C s 119 -1.616607 7 H s
70 -1.483030 3 C py 85 -1.476341 3 C dyy
40 1.293353 2 C px 109 -1.231559 6 H s
99 1.183096 5 H s 64 -0.981856 3 C s
Vector 106 Occ=0.000000D+00 E= 3.194187D+00
MO Center= 4.1D-01, -4.3D-02, 3.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.363606 3 C s 64 -2.538887 3 C s
119 -2.310444 7 H s 139 1.936083 9 H s
82 -1.875254 3 C dxx 10 1.625264 1 C s
69 -1.448301 3 C px 99 -1.432008 5 H s
87 -1.358608 3 C dzz 54 -1.295863 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.215074D+00
MO Center= -7.9D-01, 1.4D-01, -9.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.661454 1 C dxz 89 -1.447410 4 H s
28 1.218932 1 C dyz 20 -1.127242 1 C dxz
109 1.108240 6 H s 57 -0.845535 2 C dyz
22 -0.609910 1 C dyz 51 0.611383 2 C dyz
13 -0.593329 1 C pz 68 -0.549624 3 C s
Vector 108 Occ=0.000000D+00 E= 3.319081D+00
MO Center= 6.8D-02, 2.1D-01, -1.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.193492 2 C s 40 -1.777112 2 C px
10 -1.630569 1 C s 119 1.506467 7 H s
69 1.218253 3 C px 72 -1.207586 3 C s
83 1.082596 3 C dxy 68 -1.011893 3 C s
27 0.926287 1 C dyy 11 -0.920927 1 C px
Vector 109 Occ=0.000000D+00 E= 3.381201D+00
MO Center= 4.9D-01, 9.7D-02, 4.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.712086 1 C s 39 -3.264448 2 C s
40 3.256347 2 C px 85 -2.146678 3 C dyy
72 1.990721 3 C s 83 -1.835847 3 C dxy
73 -1.817392 3 C px 69 -1.803572 3 C px
45 1.698306 2 C py 120 -1.691486 7 H s
Vector 110 Occ=0.000000D+00 E= 3.404586D+00
MO Center= -1.1D-01, 3.0D-02, -1.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.020573 1 C s 72 1.446209 3 C s
43 -1.350011 2 C s 40 1.046874 2 C px
26 0.979084 1 C dxz 49 0.929184 2 C dxz
68 -0.922143 3 C s 84 0.786988 3 C dxz
28 -0.782563 1 C dyz 78 -0.761960 3 C dxz
Vector 111 Occ=0.000000D+00 E= 3.424759D+00
MO Center= 2.5D-01, -2.1D-01, 4.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.682488 1 C s 72 5.521626 3 C s
68 -4.892576 3 C s 43 -4.353565 2 C s
40 3.382918 2 C px 11 2.786614 1 C px
6 -2.136773 1 C s 70 -1.692884 3 C py
29 -1.657685 1 C dzz 27 -1.621027 1 C dyy
Vector 112 Occ=0.000000D+00 E= 3.515850D+00
MO Center= -7.5D-01, 3.3D-01, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.083775 3 C s 39 -3.258364 2 C s
41 2.999127 2 C py 139 -2.570765 9 H s
25 -2.210105 1 C dxy 89 1.983126 4 H s
72 -1.926189 3 C s 129 -1.736806 8 H s
43 1.656572 2 C s 64 1.618829 3 C s
Vector 113 Occ=0.000000D+00 E= 3.556692D+00
MO Center= -3.6D-01, 1.8D-01, -6.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.079567 1 C pz 28 -1.998403 1 C dyz
89 1.684142 4 H s 109 -1.580496 6 H s
9 1.531528 1 C pz 55 1.486075 2 C dxz
99 1.172409 5 H s 72 -1.060623 3 C s
129 -1.057504 8 H s 54 -1.001569 2 C dxy
Vector 114 Occ=0.000000D+00 E= 3.575039D+00
MO Center= -6.9D-01, 2.7D-01, -9.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.745415 1 C pz 109 -2.583680 6 H s
89 2.546278 4 H s 26 -1.908239 1 C dxz
13 1.493383 1 C pz 28 -1.209194 1 C dyz
39 1.130945 2 C s 68 -1.104047 3 C s
5 -1.076299 1 C pz 117 1.056565 6 H pz
Vector 115 Occ=0.000000D+00 E= 3.592201D+00
MO Center= 4.5D-01, -3.4D-01, 6.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.143414 2 C s 43 -2.401370 2 C s
66 -2.292688 3 C py 129 -2.060824 8 H s
14 2.024255 1 C s 119 -1.874162 7 H s
68 -1.709828 3 C s 109 1.683127 6 H s
53 1.672998 2 C dxx 35 1.627557 2 C s
Vector 116 Occ=0.000000D+00 E= 3.593581D+00
MO Center= -4.2D-01, 9.8D-02, 4.5D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.737605 5 H s 12 -2.255647 1 C py
8 -2.133237 1 C py 54 -2.097541 2 C dxy
14 1.936592 1 C s 119 1.828016 7 H s
56 -1.799806 2 C dyy 28 1.552460 1 C dyz
44 1.534740 2 C px 72 -1.531476 3 C s
Vector 117 Occ=0.000000D+00 E= 3.667692D+00
MO Center= -2.1D-01, 4.3D-02, 6.6D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.690912 8 H s 64 4.401154 3 C s
85 3.867900 3 C dyy 53 -3.831882 2 C dxx
14 -3.680756 1 C s 43 3.239278 2 C s
119 3.232257 7 H s 139 -3.008525 9 H s
83 2.828851 3 C dxy 39 -2.771138 2 C s
Vector 118 Occ=0.000000D+00 E= 3.669402D+00
MO Center= 3.0D-01, -7.0D-02, 1.4D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.448478 4 H s 109 -1.329536 6 H s
64 -1.298716 3 C s 129 1.254735 8 H s
28 -1.246666 1 C dyz 9 1.140721 1 C pz
57 1.121775 2 C dyz 139 1.071074 9 H s
51 -1.015179 2 C dyz 86 1.003114 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.721482D+00
MO Center= -5.3D-02, 1.5D-01, -2.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.634048 7 H s 72 3.191552 3 C s
99 -3.007315 5 H s 37 -2.727875 2 C py
54 -2.736430 2 C dxy 43 -2.575520 2 C s
139 1.897033 9 H s 25 -1.877567 1 C dxy
64 -1.741037 3 C s 8 1.649897 1 C py
Vector 120 Occ=0.000000D+00 E= 3.781922D+00
MO Center= 1.5D-01, -1.7D-01, 7.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.878345 2 C dxy 139 2.757684 9 H s
83 -2.607163 3 C dxy 68 2.301317 3 C s
70 2.289566 3 C py 39 -2.100868 2 C s
65 -2.037013 3 C px 66 1.850734 3 C py
41 1.795122 2 C py 37 1.785566 2 C py
Vector 121 Occ=0.000000D+00 E= 3.803170D+00
MO Center= -1.4D+00, 3.6D-01, -2.4D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.890329 2 C s 104 -0.708498 5 H pz
83 0.608173 3 C dxy 93 -0.609211 4 H py
72 -0.600972 3 C s 113 0.586728 6 H py
14 -0.561114 1 C s 139 -0.553642 9 H s
129 -0.537474 8 H s 57 -0.533647 2 C dyz
Vector 122 Occ=0.000000D+00 E= 3.838214D+00
MO Center= 3.9D-01, -7.9D-03, 3.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.342188 9 H s 56 3.271489 2 C dyy
82 -3.271740 3 C dxx 119 -2.872796 7 H s
6 2.263419 1 C s 14 -2.044336 1 C s
29 1.861137 1 C dzz 109 -1.655484 6 H s
10 -1.620930 1 C s 44 -1.599969 2 C px
Vector 123 Occ=0.000000D+00 E= 3.935862D+00
MO Center= 7.8D-01, -4.2D-01, 1.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -1.092892 3 C s 14 1.014268 1 C s
65 -0.947877 3 C px 10 0.874630 1 C s
139 0.833628 9 H s 39 0.768068 2 C s
53 0.736632 2 C dxx 56 -0.718625 2 C dyy
43 -0.679894 2 C s 6 -0.651747 1 C s
Vector 124 Occ=0.000000D+00 E= 3.937414D+00
MO Center= 8.0D-01, -3.9D-01, 9.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.782237 2 C s 14 -0.689683 1 C s
57 -0.617977 2 C dyz 55 -0.605760 2 C dxz
134 -0.601406 8 H pz 10 -0.577271 1 C s
68 0.574058 3 C s 139 -0.552665 9 H s
144 -0.552674 9 H pz 137 0.534848 8 H pz
Vector 125 Occ=0.000000D+00 E= 3.947032D+00
MO Center= -1.2D+00, 3.3D-02, -1.0D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.949242 1 C dxz 9 -0.730353 1 C pz
92 -0.731400 4 H px 112 0.671246 6 H px
89 -0.575881 4 H s 20 -0.556045 1 C dxz
117 -0.531855 6 H pz 95 0.493513 4 H px
109 0.458970 6 H s 115 -0.449013 6 H px
Vector 126 Occ=0.000000D+00 E= 3.993306D+00
MO Center= 1.2D+00, -1.0D+00, 1.9D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.896340 3 C dxz 78 0.886596 3 C dxz
134 0.763716 8 H pz 144 -0.735931 9 H pz
137 -0.677675 8 H pz 147 0.652366 9 H pz
86 -0.642443 3 C dyz 80 0.630397 3 C dyz
55 0.256298 2 C dxz 13 -0.171863 1 C pz
Vector 127 Occ=0.000000D+00 E= 4.019431D+00
MO Center= 8.0D-01, 2.6D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.849203 7 H pz 57 0.820720 2 C dyz
127 -0.789059 7 H pz 51 -0.729151 2 C dyz
144 -0.537864 9 H pz 147 0.499770 9 H pz
84 -0.472851 3 C dxz 134 -0.466234 8 H pz
42 0.452170 2 C pz 13 -0.444073 1 C pz
Vector 128 Occ=0.000000D+00 E= 4.046181D+00
MO Center= -7.3D-01, 3.1D-01, -1.0D-01, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.008309 1 C s 39 -3.110740 2 C s
68 2.195979 3 C s 72 -1.907672 3 C s
36 -1.428579 2 C px 119 1.417166 7 H s
11 -1.384044 1 C px 7 -1.329543 1 C px
139 -1.311450 9 H s 90 -1.203709 4 H s
Vector 129 Occ=0.000000D+00 E= 4.074862D+00
MO Center= -5.9D-01, 4.7D-02, -9.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.013876 3 C s 43 2.886621 2 C s
39 -1.938015 2 C s 45 -1.292296 2 C py
83 1.236857 3 C dxy 6 1.014403 1 C s
56 0.983321 2 C dyy 53 -0.849864 2 C dxx
82 -0.841323 3 C dxx 54 0.799523 2 C dxy
Vector 130 Occ=0.000000D+00 E= 4.113487D+00
MO Center= -1.4D+00, 7.7D-01, -2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.079958 1 C pz 28 0.936425 1 C dyz
104 0.933230 5 H pz 107 -0.907005 5 H pz
22 -0.614925 1 C dyz 9 -0.525568 1 C pz
20 0.495792 1 C dxz 42 -0.426178 2 C pz
93 -0.423050 4 H py 113 0.421723 6 H py
Vector 131 Occ=0.000000D+00 E= 4.120864D+00
MO Center= -1.5D-02, 4.0D-01, -3.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.429552 1 C s 40 2.202256 2 C px
72 2.034264 3 C s 39 -1.984343 2 C s
43 -1.643246 2 C s 54 -1.524822 2 C dxy
119 -1.445861 7 H s 27 -1.423687 1 C dyy
35 1.413974 2 C s 68 1.299603 3 C s
Vector 132 Occ=0.000000D+00 E= 4.161665D+00
MO Center= -5.2D-01, 1.5D-01, -2.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.843155 3 C dyy 129 1.827197 8 H s
53 1.763707 2 C dxx 12 1.278919 1 C py
54 -1.278710 2 C dxy 119 1.167297 7 H s
83 -1.151737 3 C dxy 56 -1.112616 2 C dyy
64 -1.090724 3 C s 6 -1.044494 1 C s
Vector 133 Occ=0.000000D+00 E= 4.239469D+00
MO Center= 2.0D-01, 4.9D-01, -1.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.786213 3 C s 10 -3.111489 1 C s
41 3.077187 2 C py 39 -2.584178 2 C s
72 -2.463517 3 C s 40 -2.406914 2 C px
70 1.891194 3 C py 43 1.865020 2 C s
11 -1.368312 1 C px 85 -1.358941 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.289220D+00
MO Center= -5.4D-01, -3.9D-01, 8.1D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.054722 2 C s 68 -3.551990 3 C s
10 -2.908341 1 C s 72 1.924126 3 C s
35 -1.858892 2 C s 119 1.827742 7 H s
43 -1.758366 2 C s 82 1.742862 3 C dxx
56 -1.715210 2 C dyy 64 1.578647 3 C s
Vector 135 Occ=0.000000D+00 E= 4.439432D+00
MO Center= -5.8D-02, -2.8D-02, 2.4D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.086394 2 C s 139 3.067956 9 H s
68 -2.557462 3 C s 43 -2.488682 2 C s
14 2.380551 1 C s 82 -2.330471 3 C dxx
119 -1.921792 7 H s 129 1.655771 8 H s
54 1.628455 2 C dxy 145 -1.338164 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641333D+00
MO Center= 7.1D-01, -3.7D-01, 9.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.415617 1 C s 43 -3.666974 2 C s
68 2.544735 3 C s 129 -2.378818 8 H s
44 1.939705 2 C px 85 1.843805 3 C dyy
53 -1.826906 2 C dxx 35 -1.681002 2 C s
139 -1.688785 9 H s 6 1.434181 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903610D+00
MO Center= 7.2D-02, 3.0D-01, -1.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.033997 2 C dxx 6 -1.769497 1 C s
139 1.778291 9 H s 7 -1.636204 1 C px
14 -1.641033 1 C s 24 -1.505623 1 C dxx
36 -1.398280 2 C px 10 1.366850 1 C s
64 -1.353582 3 C s 82 -1.339662 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.058447D+00
MO Center= -1.3D+00, 2.4D-02, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.384486 1 C pz 22 -1.150849 1 C dyz
20 -0.962473 1 C dxz 89 0.937705 4 H s
109 -0.839508 6 H s 94 0.756604 4 H pz
114 0.654878 6 H pz 90 -0.599400 4 H s
93 0.546202 4 H py 44 -0.503295 2 C px
Vector 139 Occ=0.000000D+00 E= 5.085036D+00
MO Center= 1.6D-01, -5.1D-01, 1.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.665962 2 C s 72 -1.820039 3 C s
73 1.791635 3 C px 119 1.714288 7 H s
44 -1.601919 2 C px 14 -1.464871 1 C s
45 -1.247212 2 C py 66 -1.214031 3 C py
130 1.171111 8 H s 56 -1.051164 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.133927D+00
MO Center= -7.7D-01, 4.2D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.102545 2 C dxy 72 -1.753538 3 C s
43 1.567087 2 C s 8 1.430302 1 C py
44 1.153579 2 C px 66 1.071963 3 C py
99 -1.057838 5 H s 74 -0.923254 3 C py
103 0.888430 5 H py 19 -0.757215 1 C dxy
Vector 141 Occ=0.000000D+00 E= 5.191664D+00
MO Center= 9.0D-01, -9.2D-03, 9.2D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.421974 2 C py 43 -2.176880 2 C s
66 2.151709 3 C py 83 -1.958379 3 C dxy
65 -1.822577 3 C px 54 1.565271 2 C dxy
35 -1.443201 2 C s 39 1.374818 2 C s
72 1.358077 3 C s 48 1.251396 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651201D+00
MO Center= 6.9D-01, -2.1D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.318844 3 C s 39 4.639736 2 C s
35 4.478362 2 C s 43 -4.338325 2 C s
68 3.377127 3 C s 14 2.887466 1 C s
76 -2.279998 3 C dxx 79 -2.256553 3 C dyy
81 -2.262195 3 C dzz 47 -2.231215 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.815253D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.147832 1 C s 6 6.556414 1 C s
21 -3.147723 1 C dyy 23 -3.157407 1 C dzz
18 -3.117891 1 C dxx 43 -2.778280 2 C s
27 -2.530747 1 C dyy 29 -2.433633 1 C dzz
24 -2.411350 1 C dxx 14 1.907165 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954845D+00
MO Center= 6.1D-01, -1.5D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.874778 2 C s 68 -5.893980 3 C s
35 4.355447 2 C s 64 -4.282817 3 C s
72 3.266771 3 C s 43 -3.130263 2 C s
10 -2.716895 1 C s 50 -2.299390 2 C dyy
52 -2.287828 2 C dzz 47 -2.253254 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463342D+01
MO Center= 6.7D-01, -2.3D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.172469 2 C s 39 5.142899 2 C s
64 4.907489 3 C s 68 4.488067 3 C s
35 3.574118 2 C s 14 3.472834 1 C s
60 -3.250422 3 C s 31 -2.933106 2 C s
53 -2.048875 2 C dxx 56 -2.026936 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.533099D+01
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.703754 1 C s 6 5.828736 1 C s
2 -4.471851 1 C s 27 -2.832260 1 C dyy
23 -2.744128 1 C dzz 21 -2.726495 1 C dyy
18 -2.694503 1 C dxx 24 -2.672428 1 C dxx
29 -2.612703 1 C dzz 1 2.511007 1 C s
Vector 147 Occ=0.000000D+00 E= 3.564923D+01
MO Center= 6.5D-01, -1.5D-01, 7.5D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.382313 2 C s 68 -7.006880 3 C s
43 -4.710272 2 C s 72 4.429146 3 C s
35 4.165230 2 C s 64 -3.798841 3 C s
31 -3.403736 2 C s 60 3.071169 3 C s
53 -2.425196 2 C dxx 58 -2.341183 2 C dzz
center of mass
--------------
x = 0.05155328 y = -0.00335855 z = 0.00570435
moments of inertia (a.u.)
------------------
69.559083417704 59.665167004669 -19.457724069709
59.665167004669 165.275831729821 9.922968427327
-19.457724069709 9.922968427327 218.235023670021
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.144661 -0.072331 -0.072331 -0.000000
1 0 1 0 0.066272 0.033136 0.033136 0.000000
1 0 0 1 -0.015578 -0.007789 -0.007789 0.000000
2 2 0 0 -14.643921 -58.030146 -58.030146 101.416372
2 1 1 0 0.053933 17.832402 17.832402 -35.610871
2 1 0 1 0.188219 -6.025858 -6.025858 12.239935
2 0 2 0 -14.265972 -28.838972 -28.838972 43.411972
2 0 1 1 -0.157044 3.053109 3.053109 -6.263263
2 0 0 2 -16.325554 -11.802447 -11.802447 7.279341
Task times cpu: 17.4s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17398429 0.38108075 -0.14296638
2 C 6.0000 0.31642071 0.35111975 0.00623563
3 C 6.0000 1.05026671 -0.74502325 0.15783663
4 H 1.0000 -1.49285329 -0.15847525 -1.03765838
5 H 1.0000 -1.53278829 1.40777975 -0.25251038
6 H 1.0000 -1.67140729 -0.06156525 0.71965763
7 H 1.0000 0.81589771 1.31529775 -0.00458138
8 H 1.0000 0.60048371 -1.73040725 0.17713763
9 H 1.0000 2.12444871 -0.69569325 0.27131963
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8525777620
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22838
12 Bend 2 1 5 110.81264
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62066
18 Bend 4 1 6 108.32884
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -61.58220
24 Torsion 3 2 1 5 179.99782
25 Torsion 3 2 1 6 59.48322
26 Torsion 4 1 2 7 118.97583
27 Torsion 5 1 2 7 0.55585
28 Torsion 6 1 2 7 -119.95874
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17398429 0.38108075 -0.14296638
C 0.31642071 0.35111975 0.00623563
C 1.05026671 -0.74502325 0.15783663
H -1.49285329 -0.15847525 -1.03765838
H -1.53278829 1.40777975 -0.25251038
H -1.67140729 -0.06156525 0.71965763
H 0.81589771 1.31529775 -0.00458138
H 0.60048371 -1.73040725 0.17713763
H 2.12444871 -0.69569325 0.27131963
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1066.0
Time prior to 1st pass: 1066.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9482262222 -1.89D+02 4.37D-04 8.12D-03 1070.5
d= 0,ls=0.0,diis 2 -117.9497693973 -1.54D-03 5.96D-05 5.55D-05 1074.9
d= 0,ls=0.0,diis 3 -117.9497857561 -1.64D-05 1.22D-05 2.16D-06 1079.1
d= 0,ls=0.0,diis 4 -117.9497855557 2.00D-07 6.31D-06 3.96D-06 1083.5
Total DFT energy = -117.949785555678
One electron energy = -297.128295855248
Coulomb energy = 126.836105823668
Exchange-Corr. energy = -18.510173286116
Nuclear repulsion energy = 70.852577762018
Numeric. integr. density = 24.000003528052
Total iterative time = 17.5s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017816D+01
MO Center= 3.2D-01, 3.5D-01, 6.3D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564822 2 C s 31 0.452872 2 C s
39 0.069616 2 C s 43 -0.048065 2 C s
35 0.029965 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016839D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565124 1 C s 2 0.452960 1 C s
10 0.059815 1 C s 6 0.035026 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016247D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564842 3 C s 60 0.452932 3 C s
68 0.058602 3 C s 64 0.036449 3 C s
Vector 4 Occ=2.000000D+00 E=-7.906445D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343691 2 C s 64 0.256627 3 C s
6 0.254160 1 C s 39 0.137539 2 C s
31 -0.128645 2 C s 60 -0.096693 3 C s
68 0.096827 3 C s 2 -0.093481 1 C s
30 -0.086633 2 C s 10 0.083734 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894497D-01
MO Center= -2.6D-01, 5.3D-03, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340798 1 C s 64 -0.308101 3 C s
10 0.149865 1 C s 2 -0.126008 1 C s
68 -0.114792 3 C s 36 -0.111690 2 C px
60 0.110621 3 C s 99 0.087518 5 H s
1 -0.084076 1 C s 32 -0.080015 2 C px
Vector 6 Occ=2.000000D+00 E=-5.569826D-01
MO Center= 3.8D-01, -7.4D-02, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301470 2 C s 64 -0.233199 3 C s
119 0.137973 7 H s 39 0.134056 2 C s
6 -0.130157 1 C s 129 -0.116428 8 H s
66 0.115553 3 C py 118 0.114288 7 H s
68 -0.108834 3 C s 31 -0.101828 2 C s
Vector 7 Occ=2.000000D+00 E=-4.703333D-01
MO Center= 4.8D-01, 3.4D-03, 5.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205940 3 C px 139 0.173713 9 H s
37 0.162662 2 C py 61 0.151749 3 C px
138 0.125225 9 H s 99 0.122535 5 H s
8 0.121662 1 C py 119 0.121831 7 H s
33 0.119910 2 C py 69 0.096090 3 C px
Vector 8 Occ=2.000000D+00 E=-4.279591D-01
MO Center= 5.7D-03, -3.3D-01, 4.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223765 3 C py 129 -0.182755 8 H s
36 0.170288 2 C px 62 0.164332 3 C py
7 -0.157409 1 C px 128 -0.125402 8 H s
32 0.119679 2 C px 37 -0.119405 2 C py
8 -0.114867 1 C py 70 0.113496 3 C py
Vector 9 Occ=2.000000D+00 E=-4.193668D-01
MO Center= -1.2D+00, 1.6D-01, -1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275649 1 C pz 89 -0.200739 4 H s
5 0.197048 1 C pz 109 0.190979 6 H s
13 0.167386 1 C pz 88 -0.141171 4 H s
108 0.134165 6 H s 38 0.103523 2 C pz
90 -0.085331 4 H s 110 0.082100 6 H s
Vector 10 Occ=2.000000D+00 E=-3.752245D-01
MO Center= -4.9D-01, 3.7D-01, -8.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.220558 1 C py 99 0.217606 5 H s
65 -0.159408 3 C px 4 0.157282 1 C py
98 0.156600 5 H s 12 0.149235 1 C py
139 -0.124044 9 H s 37 -0.118217 2 C py
61 -0.117013 3 C px 100 0.117047 5 H s
Vector 11 Occ=2.000000D+00 E=-3.475561D-01
MO Center= 2.8D-01, 1.6D-02, 2.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.186188 7 H s 7 0.169724 1 C px
36 -0.161232 2 C px 129 -0.142344 8 H s
37 -0.135920 2 C py 118 -0.134148 7 H s
139 0.130652 9 H s 3 0.117138 1 C px
66 0.115491 3 C py 32 -0.111001 2 C px
Vector 12 Occ=2.000000D+00 E=-2.615029D-01
MO Center= 5.3D-01, -2.2D-01, 6.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275217 3 C pz 38 0.253526 2 C pz
71 0.235449 3 C pz 42 0.215614 2 C pz
63 0.183062 3 C pz 34 0.167938 2 C pz
89 0.087575 4 H s 9 -0.084966 1 C pz
109 -0.084791 6 H s 90 0.071437 4 H s
Vector 13 Occ=0.000000D+00 E=-7.118191D-03
MO Center= 4.1D-01, -3.6D-01, 9.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.753443 6 H s 91 -0.682689 4 H s
75 0.661061 3 C pz 46 -0.640408 2 C pz
42 -0.383684 2 C pz 71 0.346564 3 C pz
110 0.270356 6 H s 38 -0.259072 2 C pz
90 -0.245796 4 H s 17 -0.235267 1 C pz
Vector 14 Occ=0.000000D+00 E=-4.506711D-03
MO Center= -6.1D-01, 4.5D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.817092 1 C s 43 -3.826016 2 C s
72 2.688662 3 C s 44 1.656386 2 C px
121 -1.408457 7 H s 131 -1.112746 8 H s
45 1.100219 2 C py 101 -1.089417 5 H s
91 -0.996115 4 H s 111 -0.920431 6 H s
Vector 15 Occ=0.000000D+00 E= 1.513543D-02
MO Center= 4.8D-01, 4.9D-01, 1.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.454211 1 C s 121 2.681964 7 H s
72 -2.432830 3 C s 141 1.558189 9 H s
45 -1.461477 2 C py 43 -1.427155 2 C s
91 -1.232677 4 H s 111 -1.209127 6 H s
101 -0.593889 5 H s 131 -0.589557 8 H s
Vector 16 Occ=0.000000D+00 E= 1.714326D-02
MO Center= 4.5D-01, -5.9D-01, 8.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.209472 8 H s 101 -1.887397 5 H s
72 -1.850438 3 C s 141 1.601577 9 H s
121 -1.202098 7 H s 43 1.153168 2 C s
74 0.605687 3 C py 16 0.569371 1 C py
45 0.515194 2 C py 15 -0.500019 1 C px
Vector 17 Occ=0.000000D+00 E= 4.003995D-02
MO Center= -1.5D+00, -2.6D-01, -1.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.239247 4 H s 111 -3.253413 6 H s
17 1.301297 1 C pz 46 -0.782189 2 C pz
75 0.383618 3 C pz 110 0.288464 6 H s
90 -0.274503 4 H s 43 -0.188780 2 C s
72 0.187493 3 C s 13 -0.162837 1 C pz
Vector 18 Occ=0.000000D+00 E= 4.562370D-02
MO Center= 8.9D-01, -4.8D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.156728 9 H s 43 5.448707 2 C s
131 -5.256314 8 H s 121 -4.782959 7 H s
73 -3.700831 3 C px 44 3.519803 2 C px
74 -3.161098 3 C py 72 -2.940250 3 C s
45 1.765972 2 C py 101 0.976666 5 H s
Vector 19 Occ=0.000000D+00 E= 5.023863D-02
MO Center= -8.3D-01, 3.4D-01, -1.1D-01, r^2= 1.9D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.120338 2 C s 72 -6.738730 3 C s
101 4.895582 5 H s 14 -3.150195 1 C s
131 3.058616 8 H s 91 -2.487869 4 H s
111 -2.497294 6 H s 73 2.440945 3 C px
16 -2.018862 1 C py 141 -1.304684 9 H s
Vector 20 Occ=0.000000D+00 E= 7.905435D-02
MO Center= -8.6D-01, -2.1D-01, -3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.338893 3 C s 43 -7.149331 2 C s
45 4.024743 2 C py 16 -2.642989 1 C py
74 2.616902 3 C py 44 -2.236478 2 C px
15 -2.128225 1 C px 14 -1.962128 1 C s
131 1.383900 8 H s 91 -1.347646 4 H s
Vector 21 Occ=0.000000D+00 E= 8.761025D-02
MO Center= 5.5D-01, -2.5D-01, 4.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -1.939122 6 H s 91 1.875258 4 H s
75 0.893314 3 C pz 46 0.704089 2 C pz
71 -0.363994 3 C pz 17 0.313815 1 C pz
42 -0.218025 2 C pz 110 -0.182867 6 H s
44 -0.165087 2 C px 90 0.160598 4 H s
Vector 22 Occ=0.000000D+00 E= 9.165480D-02
MO Center= 2.5D-02, 1.1D-01, -5.4D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.147744 2 C s 14 -18.093172 1 C s
72 -17.513648 3 C s 45 -8.139893 2 C py
121 7.387409 7 H s 73 6.385190 3 C px
44 -5.911971 2 C px 15 -5.665646 1 C px
141 -4.065696 9 H s 131 3.298630 8 H s
Vector 23 Occ=0.000000D+00 E= 1.124489D-01
MO Center= -6.5D-01, 5.4D-01, -1.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.045819 6 H s 91 -3.869142 4 H s
17 -3.615395 1 C pz 72 1.761065 3 C s
45 1.130678 2 C py 44 -0.807597 2 C px
90 -0.800879 4 H s 110 0.786607 6 H s
75 0.732503 3 C pz 16 -0.662832 1 C py
Vector 24 Occ=0.000000D+00 E= 1.132880D-01
MO Center= 2.3D-01, 5.1D-01, 8.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.411228 3 C s 45 4.706317 2 C py
44 -3.727369 2 C px 43 -2.914137 2 C s
131 -2.041476 8 H s 16 -1.938799 1 C py
68 1.362590 3 C s 14 -1.354938 1 C s
111 -1.253070 6 H s 10 -1.191596 1 C s
Vector 25 Occ=0.000000D+00 E= 1.237132D-01
MO Center= -9.2D-01, 4.3D-01, -1.5D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.150776 1 C s 101 -3.731264 5 H s
141 -2.735077 9 H s 91 -2.641456 4 H s
44 2.482643 2 C px 111 -2.470424 6 H s
72 1.783147 3 C s 68 -1.359653 3 C s
39 -1.336663 2 C s 15 -1.325421 1 C px
Vector 26 Occ=0.000000D+00 E= 1.363719D-01
MO Center= 4.2D-01, 6.8D-01, -6.8D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.295709 1 C s 72 -9.767338 3 C s
121 6.185642 7 H s 45 -5.506122 2 C py
43 -3.550042 2 C s 91 -2.179509 4 H s
111 -2.165178 6 H s 141 2.135157 9 H s
44 2.030530 2 C px 74 -2.006209 3 C py
Vector 27 Occ=0.000000D+00 E= 1.396175D-01
MO Center= 3.8D-01, -8.9D-02, -9.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.152085 3 C s 14 6.118838 1 C s
17 -4.317175 1 C pz 46 3.839052 2 C pz
111 3.601702 6 H s 101 -2.950127 5 H s
91 -2.709788 4 H s 141 2.648480 9 H s
75 -2.272020 3 C pz 131 2.279098 8 H s
Vector 28 Occ=0.000000D+00 E= 1.397930D-01
MO Center= 3.4D-01, -1.6D-01, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.805150 1 C s 72 -8.430312 3 C s
44 4.586353 2 C px 43 -3.633477 2 C s
101 -3.476000 5 H s 141 3.342438 9 H s
17 3.309174 1 C pz 91 3.120596 4 H s
16 2.995721 1 C py 131 2.423355 8 H s
Vector 29 Occ=0.000000D+00 E= 1.430948D-01
MO Center= 5.1D-01, -7.4D-01, 1.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.008001 1 C s 72 -25.770154 3 C s
44 19.747587 2 C px 74 -11.477247 3 C py
15 9.781279 1 C px 131 -7.264843 8 H s
45 -5.507327 2 C py 111 2.755154 6 H s
46 2.600341 2 C pz 91 2.422456 4 H s
Vector 30 Occ=0.000000D+00 E= 1.588664D-01
MO Center= 1.1D+00, -6.3D-01, 1.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.786032 3 C px 141 -10.301087 9 H s
131 9.297577 8 H s 14 7.435221 1 C s
45 -6.594600 2 C py 121 6.401106 7 H s
72 -6.026897 3 C s 74 5.166865 3 C py
43 -5.064365 2 C s 44 -4.312895 2 C px
Vector 31 Occ=0.000000D+00 E= 1.710538D-01
MO Center= -2.0D-01, 3.9D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 30.510056 2 C s 72 -27.016182 3 C s
101 6.815181 5 H s 121 -5.903765 7 H s
44 5.665641 2 C px 74 -5.342138 3 C py
16 -4.310116 1 C py 73 3.622116 3 C px
91 -2.742330 4 H s 111 -2.560597 6 H s
Vector 32 Occ=0.000000D+00 E= 1.904456D-01
MO Center= -1.7D+00, -3.4D-01, -1.1D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -3.700044 6 H s 91 3.608626 4 H s
110 2.314171 6 H s 90 -2.244208 4 H s
13 -1.908646 1 C pz 17 1.713993 1 C pz
72 -0.774735 3 C s 46 -0.514218 2 C pz
75 0.512555 3 C pz 42 0.452606 2 C pz
Vector 33 Occ=0.000000D+00 E= 1.967258D-01
MO Center= 2.4D-01, 4.1D-02, 1.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 41.079420 3 C s 43 -34.428899 2 C s
45 13.768800 2 C py 74 9.410790 3 C py
44 -7.415557 2 C px 73 -5.570990 3 C px
121 -3.859717 7 H s 68 -3.131687 3 C s
39 2.998768 2 C s 101 -2.867637 5 H s
Vector 34 Occ=0.000000D+00 E= 2.140293D-01
MO Center= 6.8D-01, -2.2D-01, 5.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.284738 2 C s 14 -32.869578 1 C s
72 -30.112074 3 C s 44 -10.772945 2 C px
45 -9.739489 2 C py 15 -9.287233 1 C px
121 5.074398 7 H s 73 4.655463 3 C px
140 3.394978 9 H s 39 -3.359366 2 C s
Vector 35 Occ=0.000000D+00 E= 2.243452D-01
MO Center= -2.5D-01, 3.8D-01, -5.1D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.778075 2 C s 72 -20.781290 3 C s
73 8.055028 3 C px 45 -4.373157 2 C py
141 -4.049986 9 H s 120 -2.740597 7 H s
16 -2.697628 1 C py 74 -2.654692 3 C py
100 2.589395 5 H s 131 2.059223 8 H s
Vector 36 Occ=0.000000D+00 E= 2.571866D-01
MO Center= -4.9D-01, 1.4D-01, -6.6D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.225270 1 C s 44 16.136402 2 C px
43 -15.302001 2 C s 15 8.121937 1 C px
74 -6.427813 3 C py 121 -6.342073 7 H s
72 -6.294638 3 C s 73 -6.063178 3 C px
131 -5.973035 8 H s 141 4.939110 9 H s
Vector 37 Occ=0.000000D+00 E= 3.035609D-01
MO Center= -9.2D-01, 3.8D-01, -1.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.724873 1 C s 43 -18.194168 2 C s
10 7.464981 1 C s 73 6.478298 3 C px
121 6.238783 7 H s 45 -6.015210 2 C py
39 -5.916116 2 C s 141 -5.424566 9 H s
90 -5.073716 4 H s 110 -4.945029 6 H s
Vector 38 Occ=0.000000D+00 E= 3.466385D-01
MO Center= 2.7D-01, -1.3D-01, 3.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.612143 1 C s 44 14.995490 2 C px
43 -12.758958 2 C s 73 -11.206892 3 C px
131 -7.895164 8 H s 74 -7.741402 3 C py
45 6.974169 2 C py 141 6.498604 9 H s
10 6.069615 1 C s 121 -6.033778 7 H s
Vector 39 Occ=0.000000D+00 E= 3.566651D-01
MO Center= 3.9D-01, -6.2D-01, 8.3D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.690052 3 C s 43 -11.155171 2 C s
68 -9.126411 3 C s 39 7.744271 2 C s
44 -4.898441 2 C px 45 4.441101 2 C py
74 4.426223 3 C py 41 -4.349945 2 C py
70 -4.079711 3 C py 73 -3.765800 3 C px
Vector 40 Occ=0.000000D+00 E= 4.201825D-01
MO Center= 3.8D-01, 4.9D-01, 4.6D-03, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.499585 3 C s 43 -7.950378 2 C s
45 7.015780 2 C py 73 -6.125276 3 C px
68 5.902511 3 C s 141 4.483793 9 H s
121 -3.874046 7 H s 10 -3.674700 1 C s
131 -2.852258 8 H s 64 -2.700044 3 C s
Vector 41 Occ=0.000000D+00 E= 4.334162D-01
MO Center= 2.1D-02, -8.6D-02, 5.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.338923 2 C s 14 -8.397255 1 C s
39 -6.793349 2 C s 68 -3.728191 3 C s
72 -3.401918 3 C s 35 3.017311 2 C s
15 -2.478210 1 C px 121 -2.242738 7 H s
73 -1.895644 3 C px 56 1.800819 2 C dyy
Vector 42 Occ=0.000000D+00 E= 4.412485D-01
MO Center= -3.0D-01, 1.5D-01, -1.9D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.772353 2 C s 72 -21.425248 3 C s
45 -8.366670 2 C py 10 -6.433183 1 C s
14 -5.877578 1 C s 74 -4.771101 3 C py
121 3.694254 7 H s 100 3.264798 5 H s
73 2.678410 3 C px 120 2.680356 7 H s
Vector 43 Occ=0.000000D+00 E= 4.427592D-01
MO Center= -8.6D-01, 1.5D-01, -1.4D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.935739 2 C s 72 -4.136352 3 C s
17 -2.823063 1 C pz 90 -2.113021 4 H s
14 -2.100057 1 C s 110 1.925137 6 H s
46 1.546986 2 C pz 91 -1.545635 4 H s
45 -1.480441 2 C py 111 1.384091 6 H s
Vector 44 Occ=0.000000D+00 E= 4.693550D-01
MO Center= -7.8D-01, 3.6D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 2.256686 1 C pz 111 -1.843030 6 H s
91 1.585277 4 H s 13 -1.082802 1 C pz
43 1.055810 2 C s 72 -1.020683 3 C s
110 -0.766454 6 H s 109 0.670922 6 H s
89 -0.637085 4 H s 46 -0.630020 2 C pz
Vector 45 Occ=0.000000D+00 E= 4.971353D-01
MO Center= 5.5D-01, -6.9D-01, 1.0D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.297167 3 C s 43 -11.222835 2 C s
45 5.172910 2 C py 14 4.533815 1 C s
68 -3.948336 3 C s 10 3.757543 1 C s
140 -2.950010 9 H s 16 -2.840210 1 C py
131 -2.379384 8 H s 141 -2.115295 9 H s
Vector 46 Occ=0.000000D+00 E= 5.337852D-01
MO Center= 7.5D-01, -2.1D-02, 7.7D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.488784 2 C s 13 -1.694469 1 C pz
14 -1.366449 1 C s 10 -1.313077 1 C s
72 -1.238945 3 C s 42 1.066800 2 C pz
17 0.914149 1 C pz 46 -0.901583 2 C pz
110 0.863389 6 H s 71 0.795604 3 C pz
Vector 47 Occ=0.000000D+00 E= 5.355473D-01
MO Center= 2.3D-01, -1.1D-01, 4.2D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.859464 2 C s 14 -11.492079 1 C s
10 -9.532960 1 C s 72 -8.680870 3 C s
120 -3.636247 7 H s 130 3.094763 8 H s
121 -2.978364 7 H s 6 2.847924 1 C s
39 2.386170 2 C s 101 2.208280 5 H s
Vector 48 Occ=0.000000D+00 E= 5.475124D-01
MO Center= 8.3D-01, -7.3D-01, 1.4D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.457809 3 C s 68 11.396596 3 C s
43 6.344717 2 C s 14 4.306084 1 C s
64 -4.055920 3 C s 39 -3.586103 2 C s
140 -2.871965 9 H s 44 2.307622 2 C px
85 -2.282527 3 C dyy 73 2.142608 3 C px
Vector 49 Occ=0.000000D+00 E= 5.565953D-01
MO Center= -1.6D+00, -8.3D-03, -1.9D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.930691 1 C s 43 -7.133746 2 C s
14 5.205405 1 C s 6 -5.057601 1 C s
90 -3.384952 4 H s 110 -3.357187 6 H s
72 3.148902 3 C s 24 -3.070687 1 C dxx
68 -2.988710 3 C s 27 -2.744761 1 C dyy
Vector 50 Occ=0.000000D+00 E= 5.587874D-01
MO Center= 8.6D-01, 4.7D-01, 5.5D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.868145 2 C s 39 -11.166366 2 C s
72 -9.264669 3 C s 68 3.607092 3 C s
14 -3.148878 1 C s 35 3.002884 2 C s
120 2.901515 7 H s 73 2.575902 3 C px
131 2.585794 8 H s 69 -2.200710 3 C px
Vector 51 Occ=0.000000D+00 E= 5.717492D-01
MO Center= -8.3D-01, 7.1D-01, -1.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.809407 1 C s 68 7.354614 3 C s
43 -6.452965 2 C s 44 5.924883 2 C px
10 5.522610 1 C s 100 -3.885099 5 H s
39 -3.382078 2 C s 12 3.345620 1 C py
101 3.339850 5 H s 15 2.923417 1 C px
Vector 52 Occ=0.000000D+00 E= 5.718745D-01
MO Center= -1.0D+00, -7.9D-02, -9.1D-02, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.645421 1 C pz 111 3.090441 6 H s
14 -2.966035 1 C s 91 -2.542192 4 H s
110 -2.403780 6 H s 90 2.358600 4 H s
68 -1.908489 3 C s 43 1.833633 2 C s
17 -1.751235 1 C pz 44 -1.516043 2 C px
Vector 53 Occ=0.000000D+00 E= 6.000135D-01
MO Center= 6.7D-01, -2.5D-01, 7.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 2.001274 2 C pz 46 -1.830456 2 C pz
71 -1.784260 3 C pz 75 1.363584 3 C pz
17 1.101295 1 C pz 111 -0.720277 6 H s
91 0.638290 4 H s 38 -0.622350 2 C pz
67 0.600887 3 C pz 13 -0.566784 1 C pz
Vector 54 Occ=0.000000D+00 E= 6.068591D-01
MO Center= -3.0D-01, 2.2D-01, -4.5D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.677078 2 C s 39 17.111970 2 C s
10 -14.122325 1 C s 72 10.715627 3 C s
44 5.784108 2 C px 14 5.159986 1 C s
45 4.606438 2 C py 35 -4.323539 2 C s
40 -4.264795 2 C px 68 -4.028350 3 C s
Vector 55 Occ=0.000000D+00 E= 6.295432D-01
MO Center= 5.2D-01, -4.1D-01, 6.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.685592 1 C pz 91 -0.887434 4 H s
111 0.880528 6 H s 90 0.749935 4 H s
110 -0.731742 6 H s 17 -0.634816 1 C pz
89 0.588822 4 H s 109 -0.585917 6 H s
137 -0.503488 8 H pz 42 -0.489220 2 C pz
Vector 56 Occ=0.000000D+00 E= 6.859920D-01
MO Center= 8.0D-01, -1.3D-01, 9.2D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 9.024270 3 C px 44 -8.098078 2 C px
45 -6.857757 2 C py 120 6.152229 7 H s
10 -5.729822 1 C s 130 5.420290 8 H s
121 5.229923 7 H s 140 -5.158378 9 H s
141 -5.100198 9 H s 40 -4.568987 2 C px
Vector 57 Occ=0.000000D+00 E= 6.891949D-01
MO Center= -8.4D-01, 3.2D-01, -1.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.991219 1 C s 43 -21.969545 2 C s
44 9.114439 2 C px 39 7.780944 2 C s
15 5.361368 1 C px 10 -4.742465 1 C s
72 3.393045 3 C s 90 -3.148698 4 H s
110 -3.079141 6 H s 100 -2.944444 5 H s
Vector 58 Occ=0.000000D+00 E= 6.981628D-01
MO Center= 4.6D-01, -1.0D-01, 4.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 0.624952 2 C pz 13 -0.551375 1 C pz
86 0.494154 3 C dyz 71 0.476582 3 C pz
26 -0.470626 1 C dxz 127 -0.373048 7 H pz
147 -0.371243 9 H pz 57 -0.326271 2 C dyz
84 -0.317403 3 C dxz 107 0.274933 5 H pz
Vector 59 Occ=0.000000D+00 E= 7.181450D-01
MO Center= 7.6D-01, -2.5D-01, 9.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.248795 3 C s 43 -17.823916 2 C s
68 -14.718460 3 C s 39 12.881671 2 C s
44 -6.340451 2 C px 74 6.187496 3 C py
70 -6.074720 3 C py 41 -5.705902 2 C py
14 -5.586845 1 C s 45 5.467613 2 C py
Vector 60 Occ=0.000000D+00 E= 7.742778D-01
MO Center= 2.2D-01, -1.2D-01, 4.0D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.742973 2 C px 69 -3.100565 3 C px
43 -2.747378 2 C s 70 -2.488515 3 C py
44 -2.172346 2 C px 139 2.103175 9 H s
141 -2.055861 9 H s 72 1.949738 3 C s
73 1.955068 3 C px 131 1.926520 8 H s
Vector 61 Occ=0.000000D+00 E= 8.555330D-01
MO Center= -1.4D+00, 4.0D-01, -1.7D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
107 0.732259 5 H pz 116 -0.667607 6 H py
96 0.617816 4 H py 42 -0.542992 2 C pz
86 0.358488 3 C dyz 97 -0.358405 4 H pz
13 0.333570 1 C pz 84 -0.315554 3 C dxz
127 0.303886 7 H pz 117 -0.241029 6 H pz
Vector 62 Occ=0.000000D+00 E= 8.793488D-01
MO Center= -8.1D-02, 4.4D-01, -2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.391029 1 C s 68 -4.735964 3 C s
41 -4.436583 2 C py 72 4.400159 3 C s
14 -2.928479 1 C s 45 2.246599 2 C py
6 -2.045623 1 C s 119 1.848214 7 H s
121 -1.556443 7 H s 27 -1.507664 1 C dyy
Vector 63 Occ=0.000000D+00 E= 9.077550D-01
MO Center= 1.0D+00, -1.0D+00, 1.8D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.695282 3 C px 73 -2.478612 3 C px
14 -2.193420 1 C s 70 2.049738 3 C py
141 1.877201 9 H s 39 -1.747678 2 C s
131 -1.627707 8 H s 129 1.594259 8 H s
72 1.569519 3 C s 139 -1.404534 9 H s
Vector 64 Occ=0.000000D+00 E= 9.210125D-01
MO Center= -5.1D-01, 3.0D-01, -1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.380108 2 C s 42 -1.299362 2 C pz
41 -0.764495 2 C py 127 0.741477 7 H pz
10 -0.694447 1 C s 68 -0.646769 3 C s
13 0.600155 1 C pz 55 0.570223 2 C dxz
95 -0.572523 4 H px 14 0.564353 1 C s
Vector 65 Occ=0.000000D+00 E= 9.256428D-01
MO Center= -1.8D-01, 5.0D-02, -2.2D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.066827 2 C s 10 -7.176799 1 C s
14 5.446739 1 C s 41 -5.384198 2 C py
68 -5.119385 3 C s 69 3.871820 3 C px
40 -3.714677 2 C px 43 -3.696503 2 C s
35 -3.219088 2 C s 11 -3.072006 1 C px
Vector 66 Occ=0.000000D+00 E= 9.892228D-01
MO Center= 6.6D-01, -3.6D-01, 9.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.250495 1 C dyz 71 1.213726 3 C pz
147 -1.150739 9 H pz 109 0.863004 6 H s
89 -0.823933 4 H s 26 0.761051 1 C dxz
57 0.735050 2 C dyz 84 0.693817 3 C dxz
42 -0.627973 2 C pz 137 -0.423353 8 H pz
Vector 67 Occ=0.000000D+00 E= 1.018875D+00
MO Center= 6.1D-01, -4.4D-01, 9.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
137 1.202679 8 H pz 71 -1.053401 3 C pz
127 -0.923701 7 H pz 42 0.915209 2 C pz
55 0.895966 2 C dxz 86 0.778882 3 C dyz
84 0.701716 3 C dxz 13 -0.401580 1 C pz
28 0.377507 1 C dyz 57 0.310003 2 C dyz
Vector 68 Occ=0.000000D+00 E= 1.024720D+00
MO Center= 7.9D-02, 1.4D-01, -2.4D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.492296 3 C s 10 6.429896 1 C s
40 5.376055 2 C px 43 -3.950790 2 C s
68 -3.145976 3 C s 41 -2.448125 2 C py
45 2.029976 2 C py 99 -2.026223 5 H s
12 1.868772 1 C py 11 1.759473 1 C px
Vector 69 Occ=0.000000D+00 E= 1.083393D+00
MO Center= -3.1D-01, 1.8D-02, -3.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.391569 2 C s 68 -7.405634 3 C s
14 -5.907237 1 C s 72 -5.242428 3 C s
70 -2.726447 3 C py 45 -2.564743 2 C py
35 2.305897 2 C s 69 2.016400 3 C px
44 -1.923581 2 C px 41 -1.896221 2 C py
Vector 70 Occ=0.000000D+00 E= 1.128422D+00
MO Center= -8.0D-02, 7.9D-02, -1.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.712022 1 C pz 86 2.033153 3 C dyz
42 -2.007309 2 C pz 84 -1.000850 3 C dxz
71 0.962255 3 C pz 107 -0.907102 5 H pz
57 0.861238 2 C dyz 90 0.858074 4 H s
110 -0.784335 6 H s 26 0.769141 1 C dxz
Vector 71 Occ=0.000000D+00 E= 1.144534D+00
MO Center= 1.9D-01, 5.9D-02, 1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.595501 3 C s 43 5.165279 2 C s
64 3.583265 3 C s 40 -3.255455 2 C px
45 -3.255472 2 C py 68 -2.877572 3 C s
10 -2.816903 1 C s 82 2.604020 3 C dxx
87 2.238575 3 C dzz 41 1.973168 2 C py
Vector 72 Occ=0.000000D+00 E= 1.161900D+00
MO Center= -6.1D-01, 1.1D-01, -7.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.420274 1 C pz 109 -2.098484 6 H s
89 2.052823 4 H s 17 -1.711419 1 C pz
28 -1.545921 1 C dyz 111 1.364031 6 H s
91 -1.244221 4 H s 84 1.234141 3 C dxz
26 -0.951950 1 C dxz 55 0.910069 2 C dxz
Vector 73 Occ=0.000000D+00 E= 1.172372D+00
MO Center= -8.2D-01, 7.1D-02, -9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.321855 1 C s 12 -3.770499 1 C py
41 3.704376 2 C py 43 -3.631845 2 C s
68 3.239814 3 C s 39 -2.643135 2 C s
10 2.524034 1 C s 44 2.186475 2 C px
69 -1.900736 3 C px 99 1.609608 5 H s
Vector 74 Occ=0.000000D+00 E= 1.214109D+00
MO Center= -5.2D-01, 6.4D-02, -5.8D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.420343 3 C s 10 7.858557 1 C s
72 5.549504 3 C s 43 -4.844830 2 C s
11 4.251766 1 C px 64 3.944085 3 C s
35 -2.803561 2 C s 85 2.688880 3 C dyy
6 -2.646529 1 C s 56 -2.584161 2 C dyy
Vector 75 Occ=0.000000D+00 E= 1.247927D+00
MO Center= 5.1D-02, -2.1D-02, 5.5D-03, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.327300 3 C s 10 -4.523192 1 C s
14 3.691753 1 C s 70 3.176734 3 C py
43 -3.152049 2 C s 35 -3.118754 2 C s
41 2.366577 2 C py 40 -2.317533 2 C px
53 -2.291469 2 C dxx 6 2.073248 1 C s
Vector 76 Occ=0.000000D+00 E= 1.283125D+00
MO Center= -2.6D-01, 2.7D-02, -2.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 2.029914 1 C dxz 84 1.830222 3 C dxz
57 -1.548749 2 C dyz 28 -1.446179 1 C dyz
10 0.981263 1 C s 107 0.868315 5 H pz
115 -0.699204 6 H px 147 -0.695690 9 H pz
95 0.690336 4 H px 68 -0.608595 3 C s
Vector 77 Occ=0.000000D+00 E= 1.301041D+00
MO Center= 3.3D-01, -2.3D-01, 4.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.222639 1 C s 68 -8.903578 3 C s
72 7.907893 3 C s 43 -7.001384 2 C s
40 6.053376 2 C px 70 -4.529064 3 C py
39 4.263277 2 C s 11 3.172141 1 C px
41 -2.978789 2 C py 73 -2.285289 3 C px
Vector 78 Occ=0.000000D+00 E= 1.339852D+00
MO Center= 4.9D-02, 4.6D-01, -2.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.562944 1 C s 39 -8.142716 2 C s
40 4.780134 2 C px 43 3.676388 2 C s
68 -3.217186 3 C s 27 -2.844765 1 C dyy
6 -2.718044 1 C s 14 -2.674298 1 C s
11 2.490577 1 C px 35 1.957047 2 C s
Vector 79 Occ=0.000000D+00 E= 1.358978D+00
MO Center= -4.7D-01, -6.5D-03, -3.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.576232 1 C pz 55 2.148527 2 C dxz
86 -1.964356 3 C dyz 57 -1.780127 2 C dyz
110 -1.730783 6 H s 90 1.617361 4 H s
9 1.059139 1 C pz 89 0.919489 4 H s
109 -0.920933 6 H s 96 0.760755 4 H py
Vector 80 Occ=0.000000D+00 E= 1.367447D+00
MO Center= -3.3D-01, 2.6D-01, -6.2D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.228863 2 C s 72 -11.999590 3 C s
68 11.077594 3 C s 39 -8.143080 2 C s
64 -3.736517 3 C s 45 -2.709370 2 C py
87 -2.672871 3 C dzz 82 -2.489406 3 C dxx
85 -2.470237 3 C dyy 41 2.392030 2 C py
Vector 81 Occ=0.000000D+00 E= 1.391580D+00
MO Center= -5.7D-01, 3.4D-01, -8.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.550842 2 C s 43 -6.840092 2 C s
68 -4.229288 3 C s 6 -3.788824 1 C s
24 -3.793473 1 C dxx 72 3.122643 3 C s
40 -2.976350 2 C px 35 -2.931483 2 C s
27 -2.617545 1 C dyy 56 -2.563441 2 C dyy
Vector 82 Occ=0.000000D+00 E= 1.434280D+00
MO Center= -7.3D-03, 2.9D-01, -1.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.422253 2 C s 43 -6.926856 2 C s
72 4.701894 3 C s 12 3.038161 1 C py
99 -2.980390 5 H s 129 2.466003 8 H s
83 -1.824812 3 C dxy 100 -1.820524 5 H s
25 -1.734766 1 C dxy 69 1.735065 3 C px
Vector 83 Occ=0.000000D+00 E= 1.446515D+00
MO Center= -7.8D-01, 4.7D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.304970 1 C dyz 89 -3.096637 4 H s
109 2.924868 6 H s 57 -2.451927 2 C dyz
13 -2.420744 1 C pz 9 -1.523845 1 C pz
97 -1.499309 4 H pz 111 -1.387906 6 H s
91 1.342586 4 H s 17 1.239495 1 C pz
Vector 84 Occ=0.000000D+00 E= 1.458010D+00
MO Center= 5.9D-01, -8.5D-02, 6.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.938913 2 C s 43 -4.760583 2 C s
44 -4.472406 2 C px 72 4.386100 3 C s
41 -4.337156 2 C py 10 -3.659696 1 C s
69 3.535557 3 C px 74 3.396775 3 C py
68 -3.271555 3 C s 140 -3.051962 9 H s
Vector 85 Occ=0.000000D+00 E= 1.487951D+00
MO Center= 4.1D-01, -2.2D-01, 5.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.143187 2 C s 68 -9.936982 3 C s
10 -8.953041 1 C s 72 6.015864 3 C s
6 4.283628 1 C s 85 4.298755 3 C dyy
43 -4.236348 2 C s 64 4.199493 3 C s
35 -3.923002 2 C s 29 3.891990 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.512729D+00
MO Center= 4.6D-01, -9.2D-01, 1.1D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.324055 1 C s 68 7.033608 3 C s
43 -6.906325 2 C s 44 5.821077 2 C px
10 4.784611 1 C s 130 -3.990277 8 H s
39 -3.619994 2 C s 73 -2.935603 3 C px
121 -2.706260 7 H s 129 -2.627872 8 H s
Vector 87 Occ=0.000000D+00 E= 1.520909D+00
MO Center= -3.9D-01, 1.1D-01, -1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.401958 1 C dxz 55 2.845995 2 C dxz
109 2.292046 6 H s 89 -2.229825 4 H s
13 -1.689348 1 C pz 86 -1.574352 3 C dyz
110 1.331129 6 H s 9 -1.239635 1 C pz
84 -1.220300 3 C dxz 117 -1.205830 6 H pz
Vector 88 Occ=0.000000D+00 E= 1.531546D+00
MO Center= 3.9D-01, 5.5D-03, 1.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.637414 2 C s 14 9.932808 1 C s
39 8.662039 2 C s 10 7.016138 1 C s
44 4.865539 2 C px 73 -4.100290 3 C px
72 3.478979 3 C s 45 3.046695 2 C py
120 -3.039057 7 H s 40 2.508676 2 C px
Vector 89 Occ=0.000000D+00 E= 1.554007D+00
MO Center= -6.9D-01, -5.0D-02, -6.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.263219 1 C s 14 6.191852 1 C s
39 -4.832738 2 C s 43 -3.233295 2 C s
90 -3.049838 4 H s 110 -3.037270 6 H s
73 2.545342 3 C px 120 2.521615 7 H s
45 -2.328692 2 C py 24 -2.268059 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.617525D+00
MO Center= -3.4D-01, 1.5D-02, -3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.929326 2 C s 43 -6.351605 2 C s
14 6.012177 1 C s 6 5.683143 1 C s
68 -5.649706 3 C s 10 -5.005693 1 C s
27 3.795117 1 C dyy 99 -3.683664 5 H s
29 3.549515 1 C dzz 139 3.298151 9 H s
Vector 91 Occ=0.000000D+00 E= 1.688209D+00
MO Center= -4.0D-01, 2.4D-01, -6.2D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.267237 1 C s 68 6.055825 3 C s
72 -4.985372 3 C s 54 4.584515 2 C dxy
6 4.187685 1 C s 25 3.558057 1 C dxy
10 -3.403955 1 C s 27 3.252968 1 C dyy
24 2.515708 1 C dxx 56 -2.457328 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.893935D+00
MO Center= 1.9D-01, -1.5D-01, 2.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.800201 7 H s 56 -7.866134 2 C dyy
82 7.167758 3 C dxx 139 -6.834571 9 H s
54 -6.625395 2 C dxy 39 5.572798 2 C s
35 -4.819781 2 C s 68 -4.600422 3 C s
10 -4.402682 1 C s 64 3.456172 3 C s
Vector 93 Occ=0.000000D+00 E= 1.966390D+00
MO Center= 4.9D-01, -3.0D-02, 4.9D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.567547 2 C dxx 129 6.483517 8 H s
64 -6.171396 3 C s 85 -5.938831 3 C dyy
43 5.680914 2 C s 6 -5.210001 1 C s
82 -4.842026 3 C dxx 10 4.732232 1 C s
14 -4.665388 1 C s 35 4.403724 2 C s
Vector 94 Occ=0.000000D+00 E= 2.594928D+00
MO Center= -1.1D+00, 2.6D-02, -1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.660837 6 H s 89 2.546369 4 H s
13 1.744754 1 C pz 17 -1.279978 1 C pz
108 1.051710 6 H s 88 -1.020238 4 H s
111 0.912968 6 H s 91 -0.862531 4 H s
9 0.806492 1 C pz 117 0.663959 6 H pz
Vector 95 Occ=0.000000D+00 E= 2.672064D+00
MO Center= -1.1D+00, 7.7D-01, -1.7D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.286296 2 C s 72 -4.874970 3 C s
99 -4.049960 5 H s 14 -3.086632 1 C s
12 2.188290 1 C py 39 -2.125466 2 C s
101 1.440028 5 H s 45 -1.431250 2 C py
16 -1.349732 1 C py 98 1.346633 5 H s
Vector 96 Occ=0.000000D+00 E= 2.720945D+00
MO Center= 2.2D-01, -2.5D-01, 3.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.738416 7 H s 129 -3.626415 8 H s
10 -3.347749 1 C s 14 3.355281 1 C s
39 2.390182 2 C s 72 -2.254024 3 C s
64 1.903897 3 C s 35 -1.880215 2 C s
56 -1.702177 2 C dyy 82 1.498635 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768522D+00
MO Center= 5.6D-01, -5.7D-02, 6.1D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.207690 2 C pz 67 1.070439 3 C pz
34 -0.953739 2 C pz 26 -0.875417 1 C dxz
63 -0.856980 3 C pz 55 -0.510901 2 C dxz
111 -0.417499 6 H s 91 0.407134 4 H s
57 0.380837 2 C dyz 42 -0.369353 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.834656D+00
MO Center= 1.4D+00, -3.5D-01, 1.7D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.085744 3 C s 139 5.088323 9 H s
43 -4.832944 2 C s 64 -2.611901 3 C s
45 2.242852 2 C py 129 2.212633 8 H s
85 -2.188621 3 C dyy 119 2.058596 7 H s
41 -1.895241 2 C py 145 -1.824737 9 H px
Vector 99 Occ=0.000000D+00 E= 2.884461D+00
MO Center= 5.4D-01, -2.9D-01, 7.8D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 -1.240429 3 C pz 38 1.221359 2 C pz
109 -1.159008 6 H s 89 1.099066 4 H s
63 0.882271 3 C pz 13 0.871837 1 C pz
34 -0.843796 2 C pz 86 -0.676607 3 C dyz
17 -0.585024 1 C pz 9 0.573438 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.962243D+00
MO Center= 2.9D-01, -2.5D-01, 4.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.763574 1 C s 43 -4.143525 2 C s
129 3.714826 8 H s 39 3.629021 2 C s
69 3.201386 3 C px 41 -2.800073 2 C py
40 -2.683894 2 C px 99 2.261803 5 H s
10 -1.977362 1 C s 72 1.886819 3 C s
Vector 101 Occ=0.000000D+00 E= 3.059572D+00
MO Center= -6.2D-01, 6.5D-02, -8.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -4.182720 4 H s 6 4.130909 1 C s
109 -4.034834 6 H s 14 -3.537921 1 C s
99 -3.494696 5 H s 119 3.157583 7 H s
39 2.798559 2 C s 35 -2.738462 2 C s
68 -2.707257 3 C s 64 2.647945 3 C s
Vector 102 Occ=0.000000D+00 E= 3.086684D+00
MO Center= 8.9D-02, -1.1D-01, 3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.726358 6 H s 13 -1.358075 1 C pz
89 -1.205073 4 H s 78 -1.030049 3 C dxz
51 -0.918776 2 C dyz 28 0.710942 1 C dyz
9 -0.664969 1 C pz 22 -0.590182 1 C dyz
57 0.580779 2 C dyz 84 0.535013 3 C dxz
Vector 103 Occ=0.000000D+00 E= 3.146634D+00
MO Center= -4.4D-01, 9.9D-02, -5.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.176555 7 H s 39 2.574846 2 C s
35 -2.441218 2 C s 72 2.411297 3 C s
43 -2.389689 2 C s 109 -2.361435 6 H s
89 -2.336954 4 H s 10 -2.202815 1 C s
85 2.084248 3 C dyy 64 2.008882 3 C s
Vector 104 Occ=0.000000D+00 E= 3.165981D+00
MO Center= 6.7D-01, -4.3D-01, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.197331 3 C dyz 89 -1.180706 4 H s
13 -1.088226 1 C pz 109 0.992954 6 H s
26 0.958853 1 C dxz 49 0.839267 2 C dxz
10 0.780647 1 C s 78 0.715835 3 C dxz
9 -0.657798 1 C pz 86 -0.655867 3 C dyz
Vector 105 Occ=0.000000D+00 E= 3.173720D+00
MO Center= 2.5D-01, -5.1D-02, 2.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.636522 1 C s 53 2.283933 2 C dxx
35 2.138449 2 C s 119 -2.002858 7 H s
85 -1.737601 3 C dyy 70 -1.609281 3 C py
40 1.455676 2 C px 99 1.278540 5 H s
64 -1.257040 3 C s 139 1.255436 9 H s
Vector 106 Occ=0.000000D+00 E= 3.194244D+00
MO Center= 4.1D-01, -4.3D-02, 4.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.386204 3 C s 64 -2.552346 3 C s
119 -2.317038 7 H s 139 1.943555 9 H s
82 -1.890914 3 C dxx 10 1.585902 1 C s
69 -1.442611 3 C px 99 -1.418462 5 H s
87 -1.364605 3 C dzz 83 -1.307560 3 C dxy
Vector 107 Occ=0.000000D+00 E= 3.214728D+00
MO Center= -8.1D-01, 1.5D-01, -8.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.701041 1 C dxz 109 1.404269 6 H s
28 1.202016 1 C dyz 89 -1.183882 4 H s
20 -1.147845 1 C dxz 57 -0.885326 2 C dyz
51 0.637250 2 C dyz 13 -0.619430 1 C pz
22 -0.596907 1 C dyz 17 0.531531 1 C pz
Vector 108 Occ=0.000000D+00 E= 3.319648D+00
MO Center= 6.9D-02, 2.2D-01, -6.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.235902 2 C s 40 -1.775820 2 C px
10 -1.630090 1 C s 119 1.503428 7 H s
72 -1.233707 3 C s 69 1.201927 3 C px
83 1.071223 3 C dxy 68 -0.974056 3 C s
27 0.942811 1 C dyy 11 -0.905918 1 C px
Vector 109 Occ=0.000000D+00 E= 3.381292D+00
MO Center= 5.0D-01, 8.2D-02, 4.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.811922 1 C s 40 3.308096 2 C px
39 -3.266184 2 C s 85 -2.143596 3 C dyy
72 2.069258 3 C s 83 -1.851295 3 C dxy
73 -1.838689 3 C px 69 -1.812743 3 C px
45 1.711558 2 C py 120 -1.689481 7 H s
Vector 110 Occ=0.000000D+00 E= 3.404560D+00
MO Center= -1.1D-01, 4.7D-02, -1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.956920 1 C dxz 49 0.954478 2 C dxz
28 -0.832353 1 C dyz 78 -0.783317 3 C dxz
84 0.770452 3 C dxz 22 0.748965 1 C dyz
55 -0.736982 2 C dxz 68 -0.698519 3 C s
20 -0.611836 1 C dxz 9 -0.582313 1 C pz
Vector 111 Occ=0.000000D+00 E= 3.424551D+00
MO Center= 2.5D-01, -2.2D-01, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.899508 1 C s 72 5.669799 3 C s
68 -4.907271 3 C s 43 -4.554282 2 C s
40 3.476675 2 C px 11 2.850159 1 C px
6 -2.180790 1 C s 70 -1.721048 3 C py
27 -1.681805 1 C dyy 29 -1.654005 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.518307D+00
MO Center= -7.6D-01, 3.4D-01, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.241400 3 C s 39 -3.372964 2 C s
41 3.105466 2 C py 139 -2.553745 9 H s
25 -2.221873 1 C dxy 72 -2.046532 3 C s
89 1.886790 4 H s 43 1.802216 2 C s
129 -1.772184 8 H s 64 1.607276 3 C s
Vector 113 Occ=0.000000D+00 E= 3.565408D+00
MO Center= -6.6D-01, 3.4D-01, -8.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.708202 1 C dyz 13 -2.365085 1 C pz
109 2.178337 6 H s 89 -2.123802 4 H s
9 -1.894607 1 C pz 55 -1.488685 2 C dxz
57 -0.962209 2 C dyz 22 -0.920750 1 C dyz
49 0.850829 2 C dxz 20 0.789094 1 C dxz
Vector 114 Occ=0.000000D+00 E= 3.574194D+00
MO Center= -6.0D-01, 3.0D-01, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.516812 1 C pz 89 2.329843 4 H s
109 -2.170391 6 H s 26 -1.976124 1 C dxz
13 1.161112 1 C pz 5 -0.985654 1 C pz
97 0.980846 4 H pz 117 0.866544 6 H pz
57 -0.744239 2 C dyz 90 0.744930 4 H s
Vector 115 Occ=0.000000D+00 E= 3.583573D+00
MO Center= 1.1D-01, -2.1D-01, 4.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.589834 5 H s 14 2.426401 1 C s
54 -2.171403 2 C dxy 129 -2.118039 8 H s
12 -2.022310 1 C py 44 2.006518 2 C px
8 -1.785061 1 C py 56 -1.750922 2 C dyy
6 -1.628559 1 C s 72 -1.568085 3 C s
Vector 116 Occ=0.000000D+00 E= 3.591872D+00
MO Center= 1.5D-01, -2.2D-01, 3.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.299144 2 C s 43 -2.565471 2 C s
119 -2.294006 7 H s 66 -2.042134 3 C py
35 1.910537 2 C s 68 -1.904916 3 C s
8 1.653089 1 C py 53 1.629196 2 C dxx
129 -1.608755 8 H s 14 1.510495 1 C s
Vector 117 Occ=0.000000D+00 E= 3.667892D+00
MO Center= -2.2D-01, 3.5D-02, -8.4D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.833502 8 H s 64 4.558078 3 C s
85 3.942959 3 C dyy 53 -3.906487 2 C dxx
14 -3.704789 1 C s 43 3.291820 2 C s
119 3.234278 7 H s 139 -3.162723 9 H s
83 2.897802 3 C dxy 82 2.812881 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.669740D+00
MO Center= 3.2D-01, -6.7D-02, 2.2D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.460464 6 H s 89 1.395255 4 H s
28 -1.293265 1 C dyz 9 1.233623 1 C pz
57 1.224311 2 C dyz 51 -1.054226 2 C dyz
13 1.027372 1 C pz 86 1.005789 3 C dyz
49 0.949020 2 C dxz 80 -0.915712 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.721761D+00
MO Center= -6.6D-02, 1.6D-01, -2.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.668608 7 H s 72 3.288314 3 C s
99 -3.128102 5 H s 37 -2.769141 2 C py
54 -2.762930 2 C dxy 43 -2.585586 2 C s
139 1.907371 9 H s 25 -1.874177 1 C dxy
64 -1.768000 3 C s 8 1.755353 1 C py
Vector 120 Occ=0.000000D+00 E= 3.783019D+00
MO Center= 1.9D-01, -2.0D-01, 2.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.902302 2 C dxy 139 2.852266 9 H s
83 -2.647786 3 C dxy 70 2.308524 3 C py
68 2.219509 3 C s 65 -2.093644 3 C px
39 -2.054660 2 C s 66 1.880062 3 C py
82 -1.768119 3 C dxx 37 1.752561 2 C py
Vector 121 Occ=0.000000D+00 E= 3.801456D+00
MO Center= -1.4D+00, 3.9D-01, -1.8D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
104 0.730415 5 H pz 113 -0.630430 6 H py
93 0.597668 4 H py 107 -0.498936 5 H pz
96 -0.480799 4 H py 57 0.468532 2 C dyz
116 0.468907 6 H py 94 -0.367539 4 H pz
51 -0.340731 2 C dyz 84 -0.314417 3 C dxz
Vector 122 Occ=0.000000D+00 E= 3.838568D+00
MO Center= 3.9D-01, -2.6D-03, 4.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.306464 9 H s 56 3.278783 2 C dyy
82 -3.244608 3 C dxx 119 -2.842377 7 H s
6 2.274051 1 C s 14 -2.075901 1 C s
29 1.902132 1 C dzz 10 -1.643243 1 C s
44 -1.619076 2 C px 109 -1.617649 6 H s
Vector 123 Occ=0.000000D+00 E= 3.935669D+00
MO Center= 7.3D-01, -4.5D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.168631 1 C s 68 -1.173011 3 C s
65 -1.024639 3 C px 10 0.970103 1 C s
139 0.931033 9 H s 43 -0.900813 2 C s
39 0.824627 2 C s 53 0.728779 2 C dxx
56 -0.731595 2 C dyy 143 0.683883 9 H py
Vector 124 Occ=0.000000D+00 E= 3.937072D+00
MO Center= 8.7D-01, -3.7D-01, 9.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.642303 2 C dxz 134 0.633302 8 H pz
57 0.617209 2 C dyz 144 0.603408 9 H pz
124 0.564859 7 H pz 137 -0.561301 8 H pz
127 -0.546372 7 H pz 68 -0.481506 3 C s
49 -0.456136 2 C dxz 51 -0.446499 2 C dyz
Vector 125 Occ=0.000000D+00 E= 3.945997D+00
MO Center= -1.2D+00, 4.2D-02, -1.2D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.934789 1 C dxz 9 -0.732978 1 C pz
92 -0.728883 4 H px 112 0.670050 6 H px
20 -0.558364 1 C dxz 117 -0.541586 6 H pz
95 0.525436 4 H px 109 0.523819 6 H s
89 -0.507915 4 H s 97 -0.429355 4 H pz
Vector 126 Occ=0.000000D+00 E= 3.993168D+00
MO Center= 1.2D+00, -1.1D+00, 1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.892426 3 C dxz 78 0.887704 3 C dxz
134 0.765716 8 H pz 144 -0.737267 9 H pz
137 -0.678386 8 H pz 147 0.655442 9 H pz
86 -0.646480 3 C dyz 80 0.632459 3 C dyz
55 0.250825 2 C dxz 13 -0.178625 1 C pz
Vector 127 Occ=0.000000D+00 E= 4.019899D+00
MO Center= 8.0D-01, 2.5D-01, 6.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.852328 7 H pz 57 0.817803 2 C dyz
127 -0.793019 7 H pz 51 -0.733173 2 C dyz
144 -0.542913 9 H pz 147 0.506876 9 H pz
84 -0.475430 3 C dxz 134 -0.469758 8 H pz
42 0.463496 2 C pz 13 -0.445547 1 C pz
Vector 128 Occ=0.000000D+00 E= 4.046332D+00
MO Center= -7.3D-01, 3.2D-01, -9.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.027911 1 C s 39 -3.114569 2 C s
68 2.203229 3 C s 72 -1.870634 3 C s
36 -1.431878 2 C px 119 1.422037 7 H s
11 -1.389282 1 C px 7 -1.335099 1 C px
139 -1.319627 9 H s 110 -1.219805 6 H s
Vector 129 Occ=0.000000D+00 E= 4.073953D+00
MO Center= -5.6D-01, 3.0D-02, -6.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -2.973956 3 C s 43 2.829702 2 C s
39 -1.993960 2 C s 45 -1.268770 2 C py
83 1.267955 3 C dxy 6 1.011653 1 C s
56 0.983127 2 C dyy 53 -0.840367 2 C dxx
82 -0.809453 3 C dxx 29 0.764950 1 C dzz
Vector 130 Occ=0.000000D+00 E= 4.113372D+00
MO Center= -1.4D+00, 7.8D-01, -1.6D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.076202 1 C pz 28 0.971500 1 C dyz
104 0.943378 5 H pz 107 -0.922036 5 H pz
22 -0.643625 1 C dyz 9 -0.533602 1 C pz
20 0.506764 1 C dxz 113 0.464275 6 H py
42 -0.432385 2 C pz 90 0.409639 4 H s
Vector 131 Occ=0.000000D+00 E= 4.122063D+00
MO Center= -3.4D-02, 4.3D-01, -4.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.431749 1 C s 40 2.206411 2 C px
72 2.075603 3 C s 39 -1.941435 2 C s
43 -1.664358 2 C s 54 -1.552724 2 C dxy
119 -1.463516 7 H s 27 -1.451896 1 C dyy
35 1.419877 2 C s 68 1.288940 3 C s
Vector 132 Occ=0.000000D+00 E= 4.161864D+00
MO Center= -5.0D-01, 1.5D-01, -8.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.860111 3 C dyy 129 1.845315 8 H s
53 1.783254 2 C dxx 12 1.294279 1 C py
54 -1.264561 2 C dxy 83 -1.154464 3 C dxy
119 1.159298 7 H s 64 -1.111913 3 C s
56 -1.101226 2 C dyy 6 -1.057064 1 C s
Vector 133 Occ=0.000000D+00 E= 4.241282D+00
MO Center= 2.0D-01, 4.8D-01, -1.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.882152 3 C s 41 3.139508 2 C py
10 -3.081752 1 C s 39 -2.684567 2 C s
72 -2.534791 3 C s 40 -2.408871 2 C px
43 1.955901 2 C s 70 1.913416 3 C py
64 -1.371895 3 C s 85 -1.373665 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.292156D+00
MO Center= -5.5D-01, -4.0D-01, -3.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.005515 2 C s 68 -3.417444 3 C s
10 -2.981280 1 C s 72 1.877485 3 C s
35 -1.814954 2 C s 119 1.772359 7 H s
82 1.732947 3 C dxx 43 -1.693886 2 C s
56 -1.689877 2 C dyy 64 1.528943 3 C s
Vector 135 Occ=0.000000D+00 E= 4.439960D+00
MO Center= -6.5D-02, -3.1D-02, -5.3D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.087747 9 H s 39 3.068550 2 C s
68 -2.568571 3 C s 43 -2.517345 2 C s
14 2.401527 1 C s 82 -2.345092 3 C dxx
119 -1.915417 7 H s 129 1.651658 8 H s
54 1.641169 2 C dxy 145 -1.344518 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641369D+00
MO Center= 7.1D-01, -3.7D-01, 9.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.420178 1 C s 43 -3.653084 2 C s
68 2.559812 3 C s 129 -2.379400 8 H s
44 1.942695 2 C px 85 1.841537 3 C dyy
53 -1.822846 2 C dxx 139 -1.689687 9 H s
35 -1.676300 2 C s 6 1.429080 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903585D+00
MO Center= 7.3D-02, 3.0D-01, -2.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.030378 2 C dxx 139 1.778010 9 H s
6 -1.760360 1 C s 14 -1.667396 1 C s
7 -1.635219 1 C px 24 -1.499652 1 C dxx
36 -1.395851 2 C px 10 1.349063 1 C s
64 -1.353242 3 C s 82 -1.340458 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.058195D+00
MO Center= -1.4D+00, 7.2D-02, -2.3D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.426646 1 C pz 22 -1.176179 1 C dyz
20 -0.996059 1 C dxz 89 0.952797 4 H s
109 -0.858313 6 H s 94 0.797110 4 H pz
114 0.665050 6 H pz 90 -0.584910 4 H s
43 0.512872 2 C s 93 0.474988 4 H py
Vector 139 Occ=0.000000D+00 E= 5.084359D+00
MO Center= 2.8D-01, -5.8D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.603215 2 C s 73 1.837523 3 C px
72 -1.728651 3 C s 119 1.722356 7 H s
44 -1.699429 2 C px 14 -1.512909 1 C s
45 -1.252420 2 C py 66 -1.256117 3 C py
130 1.213133 8 H s 56 -1.044947 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.134776D+00
MO Center= -8.1D-01, 4.4D-01, -8.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.087126 2 C dxy 72 -1.791752 3 C s
43 1.632582 2 C s 8 1.451392 1 C py
44 1.114821 2 C px 99 -1.084124 5 H s
66 1.050499 3 C py 74 -0.904631 3 C py
103 0.902294 5 H py 19 -0.791768 1 C dxy
Vector 141 Occ=0.000000D+00 E= 5.191756D+00
MO Center= 8.9D-01, -9.2D-03, 9.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.421628 2 C py 43 -2.184473 2 C s
66 2.151538 3 C py 83 -1.958650 3 C dxy
65 -1.822570 3 C px 54 1.565549 2 C dxy
35 -1.441578 2 C s 39 1.372295 2 C s
72 1.358695 3 C s 48 1.250930 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651295D+00
MO Center= 6.9D-01, -2.1D-01, 8.4D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.318905 3 C s 39 4.641401 2 C s
35 4.477063 2 C s 43 -4.342917 2 C s
68 3.371904 3 C s 14 2.893185 1 C s
76 -2.279866 3 C dxx 79 -2.256500 3 C dyy
81 -2.262019 3 C dzz 47 -2.231239 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.815473D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.156078 1 C s 6 6.552910 1 C s
21 -3.147241 1 C dyy 23 -3.156664 1 C dzz
18 -3.117462 1 C dxx 43 -2.803251 2 C s
27 -2.532613 1 C dyy 29 -2.433433 1 C dzz
24 -2.412491 1 C dxx 14 1.927118 1 C s
Vector 144 Occ=0.000000D+00 E= 8.955081D+00
MO Center= 6.0D-01, -1.5D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.880261 2 C s 68 -5.893492 3 C s
35 4.353553 2 C s 64 -4.281836 3 C s
72 3.267082 3 C s 43 -3.121305 2 C s
10 -2.734302 1 C s 50 -2.298981 2 C dyy
52 -2.287417 2 C dzz 47 -2.252832 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463429D+01
MO Center= 6.7D-01, -2.3D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.181819 2 C s 39 5.150688 2 C s
64 4.906137 3 C s 68 4.478158 3 C s
35 3.574784 2 C s 14 3.482028 1 C s
60 -3.248913 3 C s 31 -2.935325 2 C s
53 -2.051251 2 C dxx 56 -2.030091 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.533215D+01
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.711015 1 C s 6 5.828846 1 C s
2 -4.472407 1 C s 27 -2.834597 1 C dyy
23 -2.744543 1 C dzz 21 -2.726818 1 C dyy
18 -2.695202 1 C dxx 24 -2.674872 1 C dxx
29 -2.611677 1 C dzz 1 2.511256 1 C s
Vector 147 Occ=0.000000D+00 E= 3.565070D+01
MO Center= 6.5D-01, -1.5D-01, 7.5D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.396131 2 C s 68 -7.011486 3 C s
43 -4.697912 2 C s 72 4.429833 3 C s
35 4.163553 2 C s 64 -3.799269 3 C s
31 -3.404213 2 C s 60 3.071096 3 C s
53 -2.423439 2 C dxx 58 -2.343588 2 C dzz
center of mass
--------------
x = 0.05155759 y = -0.00343072 z = 0.00564686
moments of inertia (a.u.)
------------------
69.563406191473 59.675133864558 -19.451376340297
59.675133864558 165.267145899769 9.930380070585
-19.451376340297 9.930380070585 218.249901565848
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.144706 -0.072353 -0.072353 -0.000000
1 0 1 0 0.066171 0.033085 0.033085 -0.000000
1 0 0 1 -0.018457 -0.009228 -0.009228 -0.000000
2 2 0 0 -14.645021 -58.031147 -58.031147 101.417274
2 1 1 0 0.053975 17.837262 17.837262 -35.620549
2 1 0 1 0.190175 -6.021814 -6.021814 12.233802
2 0 2 0 -14.262074 -28.843927 -28.843927 43.425780
2 0 1 1 -0.156991 3.056807 3.056807 -6.270605
2 0 0 2 -16.328233 -11.799032 -11.799032 7.269832
Task times cpu: 18.1s wall: 18.3s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17397804 0.38099742 -0.14304558
2 C 6.0000 0.31642696 0.35103642 0.00615642
3 C 6.0000 1.05027296 -0.74510658 0.15775742
4 H 1.0000 -1.48688804 -0.08166858 -1.08182058
5 H 1.0000 -1.54160804 1.41020242 -0.16392558
6 H 1.0000 -1.66868404 -0.13904458 0.67689842
7 H 1.0000 0.81590396 1.31521442 -0.00466058
8 H 1.0000 0.60048996 -1.73049058 0.17705842
9 H 1.0000 2.12445496 -0.69577658 0.27124042
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8526352188
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81267
13 Bend 2 1 6 111.53986
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32890
19 Bend 5 1 6 108.12102
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -66.58221
24 Torsion 3 2 1 5 174.99782
25 Torsion 3 2 1 6 54.48327
26 Torsion 4 1 2 7 113.97582
27 Torsion 5 1 2 7 -4.44414
28 Torsion 6 1 2 7 -124.95870
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17397804 0.38099742 -0.14304558
C 0.31642696 0.35103642 0.00615642
C 1.05027296 -0.74510658 0.15775742
H -1.48688804 -0.08166858 -1.08182058
H -1.54160804 1.41020242 -0.16392558
H -1.66868404 -0.13904458 0.67689842
H 0.81590396 1.31521442 -0.00466058
H 0.60048996 -1.73049058 0.17705842
H 2.12445496 -0.69577658 0.27124042
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1084.3
Time prior to 1st pass: 1084.3
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9482969662 -1.89D+02 4.36D-04 8.12D-03 1088.6
d= 0,ls=0.0,diis 2 -117.9498396836 -1.54D-03 5.96D-05 5.54D-05 1092.8
d= 0,ls=0.0,diis 3 -117.9498560707 -1.64D-05 1.15D-05 1.72D-06 1097.0
d= 0,ls=0.0,diis 4 -117.9498558689 2.02D-07 5.99D-06 3.54D-06 1101.2
Total DFT energy = -117.949855868851
One electron energy = -297.128482960584
Coulomb energy = 126.836152227944
Exchange-Corr. energy = -18.510160354967
Nuclear repulsion energy = 70.852635218756
Numeric. integr. density = 24.000003870422
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017818D+01
MO Center= 3.2D-01, 3.5D-01, 6.3D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564822 2 C s 31 0.452872 2 C s
39 0.069580 2 C s 43 -0.048062 2 C s
35 0.029963 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016844D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565124 1 C s 2 0.452962 1 C s
10 0.059668 1 C s 6 0.035043 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016247D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564842 3 C s 60 0.452933 3 C s
68 0.058585 3 C s 64 0.036468 3 C s
Vector 4 Occ=2.000000D+00 E=-7.906553D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343704 2 C s 64 0.256600 3 C s
6 0.254180 1 C s 39 0.137493 2 C s
31 -0.128644 2 C s 60 -0.096684 3 C s
68 0.096918 3 C s 2 -0.093492 1 C s
30 -0.086632 2 C s 10 0.083625 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894670D-01
MO Center= -2.6D-01, 5.5D-03, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340782 1 C s 64 -0.308097 3 C s
10 0.149884 1 C s 2 -0.126003 1 C s
68 -0.114889 3 C s 36 -0.111684 2 C px
60 0.110622 3 C s 99 0.087478 5 H s
1 -0.084072 1 C s 32 -0.080013 2 C px
Vector 6 Occ=2.000000D+00 E=-5.570007D-01
MO Center= 3.8D-01, -7.5D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301464 2 C s 64 -0.233189 3 C s
119 0.138022 7 H s 39 0.134016 2 C s
6 -0.130196 1 C s 129 -0.116419 8 H s
66 0.115531 3 C py 118 0.114294 7 H s
68 -0.108903 3 C s 31 -0.101821 2 C s
Vector 7 Occ=2.000000D+00 E=-4.704092D-01
MO Center= 4.8D-01, 2.9D-03, 5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205775 3 C px 139 0.173599 9 H s
37 0.162497 2 C py 61 0.151647 3 C px
138 0.125160 9 H s 8 0.122003 1 C py
99 0.122106 5 H s 119 0.121789 7 H s
33 0.119804 2 C py 69 0.096166 3 C px
Vector 8 Occ=2.000000D+00 E=-4.279511D-01
MO Center= 7.7D-03, -3.3D-01, 4.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223885 3 C py 129 -0.182963 8 H s
36 0.170812 2 C px 62 0.164432 3 C py
7 -0.157132 1 C px 128 -0.125548 8 H s
32 0.120026 2 C px 37 -0.119384 2 C py
8 -0.115469 1 C py 70 0.113650 3 C py
Vector 9 Occ=2.000000D+00 E=-4.191489D-01
MO Center= -1.2D+00, 1.6D-01, -1.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275708 1 C pz 89 -0.207007 4 H s
5 0.197072 1 C pz 109 0.183639 6 H s
13 0.167534 1 C pz 88 -0.145805 4 H s
108 0.128687 6 H s 38 0.104327 2 C pz
90 -0.087723 4 H s 110 0.079312 6 H s
Vector 10 Occ=2.000000D+00 E=-3.753968D-01
MO Center= -5.0D-01, 3.7D-01, -4.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.220610 1 C py 99 0.217331 5 H s
65 -0.159208 3 C px 4 0.157351 1 C py
98 0.156402 5 H s 12 0.149197 1 C py
139 -0.123758 9 H s 37 -0.119036 2 C py
61 -0.116840 3 C px 100 0.116799 5 H s
Vector 11 Occ=2.000000D+00 E=-3.476360D-01
MO Center= 2.9D-01, 1.3D-02, 3.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.185959 7 H s 7 0.169905 1 C px
36 -0.161679 2 C px 129 -0.142505 8 H s
37 -0.135558 2 C py 118 -0.134037 7 H s
139 0.131043 9 H s 3 0.117260 1 C px
66 0.115344 3 C py 32 -0.111299 2 C px
Vector 12 Occ=2.000000D+00 E=-2.615026D-01
MO Center= 5.3D-01, -2.2D-01, 5.8D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275145 3 C pz 38 0.253443 2 C pz
71 0.235295 3 C pz 42 0.215347 2 C pz
63 0.183050 3 C pz 34 0.167889 2 C pz
89 0.092734 4 H s 9 -0.085006 1 C pz
109 -0.079124 6 H s 90 0.077873 4 H s
Vector 13 Occ=0.000000D+00 E=-6.961481D-03
MO Center= 4.1D-01, -3.6D-01, 7.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.744426 6 H s 91 -0.694289 4 H s
75 0.666581 3 C pz 46 -0.635593 2 C pz
42 -0.383987 2 C pz 71 0.346656 3 C pz
110 0.262558 6 H s 38 -0.259377 2 C pz
90 -0.252124 4 H s 17 -0.234688 1 C pz
Vector 14 Occ=0.000000D+00 E=-4.513432D-03
MO Center= -6.1D-01, 4.6D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.816251 1 C s 43 -3.816422 2 C s
72 2.680177 3 C s 44 1.659277 2 C px
121 -1.413094 7 H s 131 -1.110958 8 H s
45 1.101890 2 C py 101 -1.086960 5 H s
91 -0.994206 4 H s 111 -0.923625 6 H s
Vector 15 Occ=0.000000D+00 E= 1.514805D-02
MO Center= 4.8D-01, 4.9D-01, 2.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.440440 1 C s 121 2.672693 7 H s
72 -2.423149 3 C s 141 1.564735 9 H s
45 -1.451833 2 C py 43 -1.427121 2 C s
111 -1.241387 6 H s 91 -1.195562 4 H s
101 -0.594316 5 H s 131 -0.591019 8 H s
Vector 16 Occ=0.000000D+00 E= 1.714461D-02
MO Center= 4.5D-01, -5.9D-01, 1.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 2.220398 8 H s 72 -1.905487 3 C s
101 -1.872385 5 H s 141 1.590145 9 H s
43 1.216969 2 C s 121 -1.197226 7 H s
74 0.601259 3 C py 16 0.561842 1 C py
15 -0.508112 1 C px 45 0.497956 2 C py
Vector 17 Occ=0.000000D+00 E= 3.979828D-02
MO Center= -1.4D+00, -2.2D-01, -5.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.611865 4 H s 111 -2.816946 6 H s
43 -2.402857 2 C s 72 2.046139 3 C s
17 1.322433 1 C pz 101 -0.868785 5 H s
46 -0.801870 2 C pz 73 -0.719344 3 C px
14 0.640285 1 C s 45 0.573035 2 C py
Vector 18 Occ=0.000000D+00 E= 4.562377D-02
MO Center= 8.9D-01, -4.6D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.135369 9 H s 43 5.537765 2 C s
131 -5.221730 8 H s 121 -4.789094 7 H s
73 -3.668395 3 C px 44 3.506459 2 C px
74 -3.161490 3 C py 72 -3.008474 3 C s
45 1.750748 2 C py 101 1.034228 5 H s
Vector 19 Occ=0.000000D+00 E= 5.049369D-02
MO Center= -8.7D-01, 3.0D-01, 2.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.674961 2 C s 72 -6.381548 3 C s
101 4.789147 5 H s 131 3.081507 8 H s
111 -3.042881 6 H s 14 -3.026990 1 C s
73 2.374514 3 C px 16 -1.982324 1 C py
91 -1.883784 4 H s 141 -1.326695 9 H s
Vector 20 Occ=0.000000D+00 E= 7.907273D-02
MO Center= -8.6D-01, -2.0D-01, 9.5D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.152791 3 C s 43 -6.943883 2 C s
45 3.949283 2 C py 16 -2.606766 1 C py
74 2.571705 3 C py 44 -2.257277 2 C px
15 -2.108009 1 C px 14 -2.026363 1 C s
91 -1.530588 4 H s 131 1.391321 8 H s
Vector 21 Occ=0.000000D+00 E= 8.764439D-02
MO Center= 5.5D-01, -2.5D-01, 3.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 2.064944 6 H s 43 2.022972 2 C s
91 -1.736544 4 H s 72 -1.608838 3 C s
45 -0.816653 2 C py 75 -0.819974 3 C pz
14 -0.747526 1 C s 46 -0.687523 2 C pz
16 0.501893 1 C py 73 0.456623 3 C px
Vector 22 Occ=0.000000D+00 E= 9.157186D-02
MO Center= 3.0D-02, 9.9D-02, -4.0D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 29.010731 2 C s 14 -17.933241 1 C s
72 -17.512908 3 C s 45 -8.140042 2 C py
121 7.368599 7 H s 73 6.345761 3 C px
44 -5.850638 2 C px 15 -5.607294 1 C px
141 -4.040069 9 H s 131 3.268242 8 H s
Vector 23 Occ=0.000000D+00 E= 1.113656D-01
MO Center= -3.9D-01, 6.1D-01, -3.0D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.746530 3 C s 43 4.476540 2 C s
111 -3.598112 6 H s 91 3.260374 4 H s
17 3.083891 1 C pz 45 -2.717414 2 C py
14 -2.097123 1 C s 131 1.607601 8 H s
15 -1.015112 1 C px 44 0.910415 2 C px
Vector 24 Occ=0.000000D+00 E= 1.140178D-01
MO Center= -1.5D-02, 4.5D-01, 1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.075800 3 C s 44 -4.051837 2 C px
45 3.963205 2 C py 14 -3.232318 1 C s
111 -2.410873 6 H s 16 -2.116516 1 C py
17 1.976231 1 C pz 91 1.952129 4 H s
131 -1.508154 8 H s 68 1.213883 3 C s
Vector 25 Occ=0.000000D+00 E= 1.236736D-01
MO Center= -9.2D-01, 4.3D-01, -1.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.232641 1 C s 101 -3.716278 5 H s
141 -2.716347 9 H s 111 -2.583523 6 H s
44 2.526501 2 C px 91 -2.536981 4 H s
72 1.864918 3 C s 68 -1.349492 3 C s
39 -1.334915 2 C s 15 -1.324618 1 C px
Vector 26 Occ=0.000000D+00 E= 1.364489D-01
MO Center= 4.1D-01, 6.7D-01, 3.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.030152 1 C s 72 -9.483588 3 C s
121 6.184581 7 H s 45 -5.427489 2 C py
43 -3.514605 2 C s 111 -2.387769 6 H s
141 2.113787 9 H s 74 -1.993739 3 C py
91 -1.976842 4 H s 44 1.932494 2 C px
Vector 27 Occ=0.000000D+00 E= 1.394861D-01
MO Center= 4.4D-01, -1.7D-01, -8.0D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 4.364591 1 C pz 46 -3.570367 2 C pz
111 -3.116463 6 H s 131 -3.072455 8 H s
91 2.962153 4 H s 101 2.940105 5 H s
75 2.512900 3 C pz 16 -2.314935 1 C py
74 -2.132109 3 C py 141 -2.134655 9 H s
Vector 28 Occ=0.000000D+00 E= 1.399445D-01
MO Center= 2.7D-01, -1.2D-01, 2.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.408615 1 C s 72 -12.019993 3 C s
44 7.127381 2 C px 43 -4.424852 2 C s
141 3.678570 9 H s 101 -3.519553 5 H s
17 3.301321 1 C pz 91 3.280638 4 H s
16 2.847074 1 C py 15 2.561076 1 C px
Vector 29 Occ=0.000000D+00 E= 1.433414D-01
MO Center= 5.2D-01, -7.2D-01, 1.0D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.618082 1 C s 72 -24.916405 3 C s
44 18.896883 2 C px 74 -11.197059 3 C py
15 9.476874 1 C px 131 -7.180343 8 H s
45 -5.535657 2 C py 111 3.679120 6 H s
46 3.656819 2 C pz 16 1.604961 1 C py
Vector 30 Occ=0.000000D+00 E= 1.588827D-01
MO Center= 1.1D+00, -6.2D-01, 1.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.816705 3 C px 141 -10.276411 9 H s
131 9.244427 8 H s 14 7.572127 1 C s
45 -6.738098 2 C py 72 -6.469351 3 C s
121 6.450153 7 H s 74 5.044970 3 C py
43 -4.803436 2 C s 44 -4.192928 2 C px
Vector 31 Occ=0.000000D+00 E= 1.708478D-01
MO Center= -1.8D-01, 3.6D-01, -1.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 31.195231 2 C s 72 -28.008587 3 C s
101 6.732605 5 H s 44 5.885735 2 C px
121 -5.741414 7 H s 74 -5.615399 3 C py
16 -4.201262 1 C py 73 3.687394 3 C px
91 -3.423578 4 H s 39 -2.155898 2 C s
Vector 32 Occ=0.000000D+00 E= 1.890530D-01
MO Center= -1.4D+00, -2.1D-01, -3.4D-02, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.715152 3 C s 43 -13.500846 2 C s
45 5.753684 2 C py 111 -3.768552 6 H s
74 3.692728 3 C py 91 3.303413 4 H s
110 2.353593 6 H s 121 -2.321281 7 H s
44 -2.161526 2 C px 73 -2.018290 3 C px
Vector 33 Occ=0.000000D+00 E= 1.980245D-01
MO Center= -3.8D-02, -5.6D-02, 6.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 37.513607 3 C s 43 -30.700551 2 C s
45 12.508075 2 C py 74 8.661116 3 C py
44 -7.313840 2 C px 73 -5.053899 3 C px
121 -3.279339 7 H s 68 -2.953178 3 C s
101 -2.786878 5 H s 39 2.746079 2 C s
Vector 34 Occ=0.000000D+00 E= 2.141459D-01
MO Center= 6.8D-01, -2.2D-01, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 53.613483 2 C s 14 -32.917973 1 C s
72 -30.486221 3 C s 44 -10.692250 2 C px
45 -9.874729 2 C py 15 -9.264485 1 C px
121 5.098153 7 H s 73 4.683130 3 C px
140 3.410307 9 H s 39 -3.382323 2 C s
Vector 35 Occ=0.000000D+00 E= 2.238563D-01
MO Center= -2.4D-01, 3.8D-01, -1.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.686429 2 C s 72 -20.700578 3 C s
73 7.988587 3 C px 45 -4.371554 2 C py
141 -4.026293 9 H s 120 -2.738925 7 H s
74 -2.617211 3 C py 16 -2.595931 1 C py
100 2.554693 5 H s 90 -2.119711 4 H s
Vector 36 Occ=0.000000D+00 E= 2.571298D-01
MO Center= -4.9D-01, 1.4D-01, -9.7D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.345810 1 C s 44 16.136890 2 C px
43 -15.297601 2 C s 15 8.135829 1 C px
74 -6.421824 3 C py 72 -6.378372 3 C s
121 -6.319251 7 H s 73 -6.039646 3 C px
131 -5.954275 8 H s 141 4.928140 9 H s
Vector 37 Occ=0.000000D+00 E= 3.024310D-01
MO Center= -9.3D-01, 3.9D-01, -1.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.553704 1 C s 43 -17.933257 2 C s
10 7.536598 1 C s 73 6.461394 3 C px
121 6.205124 7 H s 45 -6.016864 2 C py
39 -5.906363 2 C s 141 -5.391891 9 H s
90 -5.091140 4 H s 110 -4.919076 6 H s
Vector 38 Occ=0.000000D+00 E= 3.465548D-01
MO Center= 2.6D-01, -1.3D-01, 3.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.447050 1 C s 44 14.917649 2 C px
43 -12.833757 2 C s 73 -11.262620 3 C px
131 -7.876260 8 H s 74 -7.678112 3 C py
45 7.103964 2 C py 141 6.538790 9 H s
10 6.074799 1 C s 121 -6.092675 7 H s
Vector 39 Occ=0.000000D+00 E= 3.568943D-01
MO Center= 3.9D-01, -6.1D-01, 9.0D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.522774 3 C s 43 -10.708710 2 C s
68 -9.146651 3 C s 39 7.781907 2 C s
44 -5.084294 2 C px 74 4.497187 3 C py
41 -4.368009 2 C py 45 4.363764 2 C py
70 -4.068210 3 C py 73 -3.640724 3 C px
Vector 40 Occ=0.000000D+00 E= 4.190772D-01
MO Center= 3.3D-01, 4.6D-01, 2.9D-03, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.076938 3 C s 43 -9.228399 2 C s
45 7.150484 2 C py 68 6.051068 3 C s
73 -5.740070 3 C px 141 4.115742 9 H s
121 -3.813029 7 H s 10 -3.236786 1 C s
64 -2.724858 3 C s 131 -2.627444 8 H s
Vector 41 Occ=0.000000D+00 E= 4.321598D-01
MO Center= -1.6D-01, -9.7D-02, 1.3D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.125564 2 C s 14 -8.999168 1 C s
39 -6.256112 2 C s 72 -4.665527 3 C s
68 -2.926067 3 C s 35 2.872835 2 C s
15 -2.468792 1 C px 73 -2.412085 3 C px
141 2.281559 9 H s 121 -1.982770 7 H s
Vector 42 Occ=0.000000D+00 E= 4.384485D-01
MO Center= -1.5D-01, 1.5D-01, -4.8D-02, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.017824 3 C s 43 -12.686822 2 C s
45 5.879277 2 C py 10 5.756012 1 C s
74 3.723070 3 C py 121 -3.311628 7 H s
14 2.869856 1 C s 100 -2.610562 5 H s
120 -2.605813 7 H s 39 -2.510608 2 C s
Vector 43 Occ=0.000000D+00 E= 4.475975D-01
MO Center= -8.4D-01, 2.4D-01, -1.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.424241 2 C s 72 -13.931444 3 C s
45 -5.503595 2 C py 14 -4.372326 1 C s
17 -2.997748 1 C pz 74 -2.934666 3 C py
68 -2.747897 3 C s 10 -2.708422 1 C s
90 -2.366650 4 H s 73 2.260096 3 C px
Vector 44 Occ=0.000000D+00 E= 4.706285D-01
MO Center= -7.0D-01, 2.9D-01, -1.4D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.484464 2 C s 72 -5.192006 3 C s
111 -2.001546 6 H s 17 1.904758 1 C pz
45 -1.774921 2 C py 14 -1.570292 1 C s
73 1.424669 3 C px 10 -1.301642 1 C s
13 -1.054921 1 C pz 91 1.043929 4 H s
Vector 45 Occ=0.000000D+00 E= 4.972392D-01
MO Center= 5.3D-01, -6.7D-01, 1.1D-01, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 17.599970 3 C s 43 -11.605644 2 C s
45 5.351430 2 C py 14 4.585781 1 C s
10 3.882414 1 C s 68 -3.723452 3 C s
140 -2.948322 9 H s 16 -2.833526 1 C py
131 -2.357242 8 H s 121 -2.070039 7 H s
Vector 46 Occ=0.000000D+00 E= 5.336168D-01
MO Center= 6.9D-01, -2.1D-02, 5.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.338861 2 C s 14 -2.956819 1 C s
10 -2.733159 1 C s 72 -1.739926 3 C s
13 1.637549 1 C pz 90 1.239847 4 H s
42 -1.157033 2 C pz 17 -0.960482 1 C pz
121 -0.897326 7 H s 46 0.851205 2 C pz
Vector 47 Occ=0.000000D+00 E= 5.348588D-01
MO Center= 2.6D-01, -1.0D-01, 4.3D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.101852 2 C s 14 -10.949590 1 C s
10 -9.517359 1 C s 72 -8.418437 3 C s
120 -3.584368 7 H s 130 3.026182 8 H s
6 2.858121 1 C s 121 -2.793749 7 H s
39 2.627761 2 C s 101 2.035955 5 H s
Vector 48 Occ=0.000000D+00 E= 5.469980D-01
MO Center= 8.0D-01, -7.5D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.490721 3 C s 72 -11.502787 3 C s
43 6.293969 2 C s 14 4.401859 1 C s
64 -4.101774 3 C s 39 -4.002981 2 C s
140 -2.799372 9 H s 44 2.341993 2 C px
85 -2.298616 3 C dyy 10 2.219248 1 C s
Vector 49 Occ=0.000000D+00 E= 5.557552D-01
MO Center= -1.5D+00, 7.2D-02, -3.7D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 15.681707 1 C s 6 -4.990636 1 C s
43 -4.843379 2 C s 14 4.359581 1 C s
90 -3.498132 4 H s 24 -3.041267 1 C dxx
110 -2.905630 6 H s 27 -2.664443 1 C dyy
68 -2.572520 3 C s 29 -2.343953 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.587811D-01
MO Center= 7.8D-01, 4.3D-01, 1.6D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.642072 2 C s 39 -10.959299 2 C s
72 -9.351060 3 C s 14 -4.050561 1 C s
68 3.591047 3 C s 120 2.880487 7 H s
35 2.840564 2 C s 131 2.766394 8 H s
73 2.698797 3 C px 69 -2.207438 3 C px
Vector 51 Occ=0.000000D+00 E= 5.711404D-01
MO Center= -8.4D-01, 4.4D-01, 1.3D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.922818 1 C s 68 7.131503 3 C s
44 5.099838 2 C px 43 -3.969717 2 C s
39 -3.373287 2 C s 100 -3.274281 5 H s
10 3.242226 1 C s 72 -3.181363 3 C s
12 3.076845 1 C py 101 2.918681 5 H s
Vector 52 Occ=0.000000D+00 E= 5.727443D-01
MO Center= -1.1D+00, 1.7D-01, 3.9D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.316749 1 C s 43 -5.381249 2 C s
10 4.700396 1 C s 44 3.259183 2 C px
13 3.067565 1 C pz 68 2.977972 3 C s
91 -2.880323 4 H s 110 -2.466158 6 H s
100 -2.183212 5 H s 111 2.105009 6 H s
Vector 53 Occ=0.000000D+00 E= 6.001092D-01
MO Center= 6.5D-01, -2.5D-01, -5.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.068539 2 C s 39 -2.151865 2 C s
72 -2.074265 3 C s 14 -2.017857 1 C s
42 2.025654 2 C pz 46 -1.841272 2 C pz
71 -1.759769 3 C pz 75 1.403897 3 C pz
10 1.127105 1 C s 111 -1.023185 6 H s
Vector 54 Occ=0.000000D+00 E= 6.059479D-01
MO Center= -2.6D-01, 2.1D-01, 8.6D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -17.368946 2 C s 39 16.523722 2 C s
10 -13.295566 1 C s 72 10.453988 3 C s
44 5.714313 2 C px 14 5.276791 1 C s
45 4.494641 2 C py 35 -4.147766 2 C s
40 -4.151084 2 C px 11 -3.825425 1 C px
Vector 55 Occ=0.000000D+00 E= 6.310709D-01
MO Center= 5.0D-01, -4.0D-01, -4.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.850132 1 C s 39 -3.277651 2 C s
43 2.595790 2 C s 72 -1.949450 3 C s
13 -1.593640 1 C pz 90 -1.513724 4 H s
111 -1.151568 6 H s 6 -1.025502 1 C s
35 0.911837 2 C s 11 0.800994 1 C px
Vector 56 Occ=0.000000D+00 E= 6.858356D-01
MO Center= 6.2D-01, -5.5D-02, 1.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 8.439538 3 C px 44 -6.858397 2 C px
45 -6.404303 2 C py 10 -6.345429 1 C s
120 5.831233 7 H s 130 5.036715 8 H s
140 -4.945804 9 H s 121 4.871978 7 H s
141 -4.858824 9 H s 40 -4.730308 2 C px
Vector 57 Occ=0.000000D+00 E= 6.882957D-01
MO Center= -4.5D-01, 2.0D-01, -2.3D-02, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.522370 1 C s 43 -20.778517 2 C s
44 9.747329 2 C px 39 7.669525 2 C s
15 4.878404 1 C px 73 -4.277762 3 C px
72 4.175725 3 C s 10 -3.650602 1 C s
45 3.377852 2 C py 130 -3.124618 8 H s
Vector 58 Occ=0.000000D+00 E= 6.984539D-01
MO Center= 2.5D-01, -6.5D-02, -7.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.860902 1 C s 43 -6.313771 2 C s
44 2.687017 2 C px 10 -2.162113 1 C s
15 2.143586 1 C px 110 -1.620438 6 H s
11 -1.499327 1 C px 39 1.469115 2 C s
40 -1.430824 2 C px 90 -1.313071 4 H s
Vector 59 Occ=0.000000D+00 E= 7.184580D-01
MO Center= 7.6D-01, -2.4D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.181251 3 C s 43 -17.987242 2 C s
68 -14.721177 3 C s 39 12.958951 2 C s
44 -6.300351 2 C px 74 6.192207 3 C py
70 -6.071952 3 C py 41 -5.749772 2 C py
45 5.430726 2 C py 40 5.254071 2 C px
Vector 60 Occ=0.000000D+00 E= 7.745808D-01
MO Center= 2.2D-01, -1.2D-01, 7.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.714797 2 C px 69 -3.122265 3 C px
43 -2.552538 2 C s 70 -2.438647 3 C py
44 -2.176470 2 C px 139 2.090665 9 H s
141 -2.057983 9 H s 73 1.981748 3 C px
131 1.932323 8 H s 72 1.792838 3 C s
Vector 61 Occ=0.000000D+00 E= 8.517689D-01
MO Center= -1.1D+00, 4.3D-01, -2.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.509222 3 C s 41 2.014632 2 C py
14 1.955493 1 C s 10 -1.687520 1 C s
72 -1.580125 3 C s 45 -1.102690 2 C py
119 -0.841205 7 H s 121 0.812743 7 H s
39 -0.790830 2 C s 12 -0.725066 1 C py
Vector 62 Occ=0.000000D+00 E= 8.811521D-01
MO Center= -3.2D-01, 4.0D-01, 1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.973351 1 C s 72 4.061704 3 C s
68 -3.946704 3 C s 41 -3.786172 2 C py
14 -2.850484 1 C s 45 1.995011 2 C py
6 -1.891072 1 C s 119 1.625763 7 H s
27 -1.412472 1 C dyy 121 -1.384821 7 H s
Vector 63 Occ=0.000000D+00 E= 9.078621D-01
MO Center= 1.0D+00, -1.0D+00, 1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.663619 3 C px 73 -2.363183 3 C px
70 2.034221 3 C py 14 -1.911851 1 C s
141 1.825615 9 H s 131 -1.567851 8 H s
129 1.535647 8 H s 39 -1.512624 2 C s
139 -1.482370 9 H s 40 -1.206789 2 C px
Vector 64 Occ=0.000000D+00 E= 9.229150D-01
MO Center= -3.8D-01, 3.0D-01, -1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.544356 2 C s 41 -2.478133 2 C py
68 -2.439690 3 C s 69 1.628735 3 C px
14 1.613928 1 C s 43 -1.531451 2 C s
42 -1.221851 2 C pz 40 -0.861584 2 C px
35 -0.838727 2 C s 119 0.786328 7 H s
Vector 65 Occ=0.000000D+00 E= 9.265170D-01
MO Center= -2.3D-01, 4.9D-02, 1.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.549584 2 C s 10 -7.365772 1 C s
14 5.174825 1 C s 41 -4.922383 2 C py
68 -4.594683 3 C s 40 -3.680776 2 C px
69 3.545840 3 C px 43 -3.349120 2 C s
35 -3.086861 2 C s 11 -3.026345 1 C px
Vector 66 Occ=0.000000D+00 E= 9.889279D-01
MO Center= 6.3D-01, -3.3D-01, 7.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -1.223759 1 C dyz 71 -1.176342 3 C pz
14 1.166854 1 C s 147 1.136301 9 H pz
43 -0.939750 2 C s 39 0.864023 2 C s
89 0.828091 4 H s 109 -0.812253 6 H s
10 -0.773231 1 C s 57 -0.740157 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.017509D+00
MO Center= 5.5D-01, -3.9D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.421562 1 C s 40 1.392189 2 C px
72 1.381299 3 C s 68 -1.335462 3 C s
137 1.164131 8 H pz 42 1.121377 2 C pz
41 -1.078283 2 C py 71 -1.051165 3 C pz
127 -0.894607 7 H pz 55 0.843425 2 C dxz
Vector 68 Occ=0.000000D+00 E= 1.025410D+00
MO Center= 1.5D-01, 6.6D-02, -4.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.331200 3 C s 10 6.076709 1 C s
40 5.099926 2 C px 43 -4.000610 2 C s
68 -2.888630 3 C s 41 -2.284132 2 C py
45 2.035708 2 C py 99 -1.862184 5 H s
12 1.733655 1 C py 11 1.623637 1 C px
Vector 69 Occ=0.000000D+00 E= 1.083387D+00
MO Center= -3.3D-01, 2.5D-02, -2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.252143 2 C s 68 -7.309346 3 C s
14 -5.846539 1 C s 72 -5.167111 3 C s
70 -2.695706 3 C py 45 -2.542924 2 C py
35 2.314535 2 C s 69 1.955277 3 C px
44 -1.868484 2 C px 41 -1.797821 2 C py
Vector 70 Occ=0.000000D+00 E= 1.128162D+00
MO Center= -7.3D-02, 7.0D-02, 2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.549363 1 C pz 86 2.052902 3 C dyz
42 -1.992370 2 C pz 84 -1.051215 3 C dxz
39 -1.021665 2 C s 110 -0.938522 6 H s
71 0.921708 3 C pz 57 0.878596 2 C dyz
107 -0.865557 5 H pz 10 0.817021 1 C s
Vector 71 Occ=0.000000D+00 E= 1.144017D+00
MO Center= 1.1D-01, 7.4D-02, -8.4D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.513068 3 C s 43 5.028266 2 C s
64 3.376512 3 C s 45 -3.216740 2 C py
40 -3.090972 2 C px 10 -2.659466 1 C s
68 -2.640369 3 C s 82 2.483852 3 C dxx
87 2.140070 3 C dzz 41 2.007959 2 C py
Vector 72 Occ=0.000000D+00 E= 1.162980D+00
MO Center= -5.4D-01, 9.8D-02, -2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.181453 1 C pz 89 2.189428 4 H s
109 -1.769090 6 H s 17 -1.667003 1 C pz
28 -1.541197 1 C dyz 68 -1.356153 3 C s
10 -1.343738 1 C s 91 -1.350208 4 H s
84 1.208196 3 C dxz 40 -1.194466 2 C px
Vector 73 Occ=0.000000D+00 E= 1.172463D+00
MO Center= -7.9D-01, 6.0D-02, -1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.396786 1 C s 43 -3.880988 2 C s
12 -3.758682 1 C py 41 3.688772 2 C py
68 3.267794 3 C s 10 2.521120 1 C s
39 -2.527557 2 C s 44 2.200025 2 C px
69 -1.886385 3 C px 70 1.641338 3 C py
Vector 74 Occ=0.000000D+00 E= 1.213770D+00
MO Center= -5.5D-01, 6.9D-02, -7.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -8.242294 3 C s 10 7.709544 1 C s
72 5.414170 3 C s 43 -4.715267 2 C s
11 4.280371 1 C px 64 3.905911 3 C s
35 -2.830706 2 C s 85 2.659710 3 C dyy
6 -2.591016 1 C s 56 -2.602700 2 C dyy
Vector 75 Occ=0.000000D+00 E= 1.245705D+00
MO Center= 3.2D-02, -7.2D-03, 1.7D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.151778 3 C s 10 -4.376623 1 C s
14 3.507806 1 C s 43 -3.403546 2 C s
35 -3.012955 2 C s 70 3.027914 3 C py
41 2.257415 2 C py 53 -2.213981 2 C dxx
40 -2.153416 2 C px 6 2.026475 1 C s
Vector 76 Occ=0.000000D+00 E= 1.285010D+00
MO Center= -1.9D-01, 3.0D-02, -2.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -2.043234 3 C s 26 1.953552 1 C dxz
72 1.756418 3 C s 84 1.700257 3 C dxz
57 -1.469291 2 C dyz 28 -1.396419 1 C dyz
10 1.326539 1 C s 43 -1.026073 2 C s
107 0.864089 5 H pz 41 -0.787033 2 C py
Vector 77 Occ=0.000000D+00 E= 1.301243D+00
MO Center= 3.1D-01, -2.2D-01, 3.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.367068 1 C s 68 -9.079764 3 C s
72 8.009985 3 C s 43 -6.990357 2 C s
40 6.116574 2 C px 70 -4.578542 3 C py
39 4.253738 2 C s 11 3.218129 1 C px
41 -3.035931 2 C py 73 -2.285131 3 C px
Vector 78 Occ=0.000000D+00 E= 1.339001D+00
MO Center= -2.6D-03, 4.4D-01, 9.3D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.176280 1 C s 39 -7.807875 2 C s
40 4.641898 2 C px 43 3.721509 2 C s
27 -2.795725 1 C dyy 68 -2.729368 3 C s
14 -2.696464 1 C s 6 -2.597533 1 C s
11 2.265727 1 C px 72 -2.010340 3 C s
Vector 79 Occ=0.000000D+00 E= 1.357101D+00
MO Center= -4.3D-01, 9.6D-02, 3.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.137984 3 C s 72 -3.537805 3 C s
43 2.834970 2 C s 13 2.075102 1 C pz
64 -2.022498 3 C s 55 1.794678 2 C dxz
57 -1.776459 2 C dyz 10 -1.753642 1 C s
86 -1.738136 3 C dyz 110 -1.734832 6 H s
Vector 80 Occ=0.000000D+00 E= 1.370914D+00
MO Center= -3.2D-01, 1.8D-01, -1.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.016945 2 C s 72 -11.437969 3 C s
68 9.942581 3 C s 39 -8.951845 2 C s
64 -3.172668 3 C s 45 -2.667585 2 C py
41 2.409363 2 C py 87 -2.333666 3 C dzz
70 2.280710 3 C py 85 -2.038752 3 C dyy
Vector 81 Occ=0.000000D+00 E= 1.391547D+00
MO Center= -5.8D-01, 3.3D-01, -1.2D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.245699 2 C s 43 -6.421743 2 C s
68 -4.065841 3 C s 6 -3.792793 1 C s
24 -3.778855 1 C dxx 40 -2.947965 2 C px
35 -2.860112 2 C s 72 2.757260 3 C s
27 -2.663520 1 C dyy 56 -2.510203 2 C dyy
Vector 82 Occ=0.000000D+00 E= 1.433470D+00
MO Center= 2.8D-02, 2.7D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.597343 2 C s 43 -6.980806 2 C s
72 4.804603 3 C s 12 3.057107 1 C py
99 -2.988410 5 H s 129 2.448082 8 H s
83 -1.870089 3 C dxy 100 -1.775661 5 H s
69 1.753320 3 C px 25 -1.741692 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.445913D+00
MO Center= -8.0D-01, 4.6D-01, -5.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.286208 1 C dyz 89 -3.235937 4 H s
109 2.772405 6 H s 13 -2.475991 1 C pz
57 -2.421608 2 C dyz 10 -1.730577 1 C s
97 -1.611152 4 H pz 111 -1.553581 6 H s
9 -1.537773 1 C pz 17 1.228355 1 C pz
Vector 84 Occ=0.000000D+00 E= 1.457549D+00
MO Center= 5.6D-01, -7.6D-02, 7.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.801166 2 C s 43 -4.652193 2 C s
44 -4.400563 2 C px 41 -4.285411 2 C py
72 4.286061 3 C s 10 -3.617145 1 C s
69 3.481843 3 C px 74 3.341793 3 C py
68 -3.203423 3 C s 140 -3.018209 9 H s
Vector 85 Occ=0.000000D+00 E= 1.487386D+00
MO Center= 4.2D-01, -2.4D-01, 5.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.939294 2 C s 68 -9.925472 3 C s
10 -9.012156 1 C s 72 5.978718 3 C s
85 4.345270 3 C dyy 6 4.247089 1 C s
64 4.222942 3 C s 43 -4.066586 2 C s
35 -3.925029 2 C s 29 3.875743 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.512298D+00
MO Center= 4.3D-01, -8.8D-01, 1.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.094144 1 C s 68 7.160819 3 C s
43 -6.487093 2 C s 44 5.755993 2 C px
10 4.590808 1 C s 130 -3.914939 8 H s
39 -3.848760 2 C s 73 -2.846912 3 C px
121 -2.670534 7 H s 129 -2.593633 8 H s
Vector 87 Occ=0.000000D+00 E= 1.521365D+00
MO Center= -3.6D-01, 6.9D-02, -7.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.263448 1 C dxz 55 2.816161 2 C dxz
89 -2.551499 4 H s 43 1.850995 2 C s
109 1.835183 6 H s 13 -1.651655 1 C pz
14 -1.526276 1 C s 86 -1.437358 3 C dyz
97 -1.336855 4 H pz 90 -1.297551 4 H s
Vector 88 Occ=0.000000D+00 E= 1.531036D+00
MO Center= 3.7D-01, 2.7D-02, 2.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.817669 2 C s 14 10.129901 1 C s
39 8.805957 2 C s 10 6.971179 1 C s
44 4.933739 2 C px 73 -4.127330 3 C px
72 3.576841 3 C s 45 3.097421 2 C py
120 -3.076545 7 H s 40 2.504282 2 C px
Vector 89 Occ=0.000000D+00 E= 1.553297D+00
MO Center= -6.7D-01, -4.8D-02, -6.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.976491 1 C s 14 6.118255 1 C s
39 -4.764606 2 C s 43 -3.138119 2 C s
110 -3.036602 6 H s 90 -2.971833 4 H s
73 2.555978 3 C px 120 2.510597 7 H s
45 -2.320328 2 C py 24 -2.184039 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.616564D+00
MO Center= -3.3D-01, 1.1D-02, -4.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.833218 2 C s 43 -6.103571 2 C s
14 5.847653 1 C s 6 5.696946 1 C s
68 -5.593777 3 C s 10 -5.114809 1 C s
27 3.824999 1 C dyy 99 -3.697375 5 H s
29 3.529022 1 C dzz 139 3.297155 9 H s
Vector 91 Occ=0.000000D+00 E= 1.688591D+00
MO Center= -4.0D-01, 2.5D-01, -8.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.127177 1 C s 68 5.890742 3 C s
72 -4.903260 3 C s 54 4.581835 2 C dxy
6 4.220578 1 C s 25 3.571086 1 C dxy
10 -3.528092 1 C s 27 3.283081 1 C dyy
24 2.551189 1 C dxx 56 -2.478978 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.893578D+00
MO Center= 1.9D-01, -1.4D-01, 1.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.754032 7 H s 56 -7.831607 2 C dyy
82 7.116475 3 C dxx 139 -6.791429 9 H s
54 -6.592306 2 C dxy 39 5.489422 2 C s
35 -4.772078 2 C s 68 -4.532580 3 C s
10 -4.438312 1 C s 64 3.396504 3 C s
Vector 93 Occ=0.000000D+00 E= 1.966806D+00
MO Center= 4.9D-01, -3.3D-02, 4.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.573549 2 C dxx 129 6.469866 8 H s
64 -6.209422 3 C s 85 -5.928239 3 C dyy
43 5.726395 2 C s 6 -5.242932 1 C s
82 -4.912810 3 C dxx 10 4.797182 1 C s
14 -4.706144 1 C s 35 4.459446 2 C s
Vector 94 Occ=0.000000D+00 E= 2.596566D+00
MO Center= -1.1D+00, 2.1D-02, -8.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.775086 6 H s 89 -2.424820 4 H s
13 -1.747791 1 C pz 17 1.261126 1 C pz
108 -1.091283 6 H s 111 -0.978629 6 H s
88 0.972410 4 H s 9 -0.803068 1 C pz
91 0.793430 4 H s 39 0.746319 2 C s
Vector 95 Occ=0.000000D+00 E= 2.670222D+00
MO Center= -1.1D+00, 7.5D-01, -1.6D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.234807 2 C s 72 -4.891796 3 C s
99 -4.003135 5 H s 14 -2.999375 1 C s
39 -2.168723 2 C s 12 2.157881 1 C py
45 -1.438444 2 C py 101 1.415709 5 H s
98 1.335693 5 H s 16 -1.322595 1 C py
Vector 96 Occ=0.000000D+00 E= 2.722286D+00
MO Center= 2.3D-01, -2.5D-01, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.749155 7 H s 129 -3.633069 8 H s
10 -3.323517 1 C s 14 3.313772 1 C s
39 2.377886 2 C s 72 -2.237977 3 C s
64 1.899758 3 C s 35 -1.881542 2 C s
56 -1.702412 2 C dyy 82 1.488409 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768628D+00
MO Center= 5.5D-01, -4.5D-02, 6.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.203171 2 C pz 67 1.064948 3 C pz
34 -0.950958 2 C pz 26 -0.866299 1 C dxz
63 -0.851057 3 C pz 14 -0.648431 1 C s
43 0.612656 2 C s 55 -0.505608 2 C dxz
99 -0.474455 5 H s 111 -0.420256 6 H s
Vector 98 Occ=0.000000D+00 E= 2.834496D+00
MO Center= 1.4D+00, -3.5D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.112388 3 C s 139 5.063877 9 H s
43 -4.788123 2 C s 64 -2.581732 3 C s
45 2.266141 2 C py 129 2.189910 8 H s
85 -2.174876 3 C dyy 119 2.087092 7 H s
41 -1.912194 2 C py 145 -1.816500 9 H px
Vector 99 Occ=0.000000D+00 E= 2.884684D+00
MO Center= 5.5D-01, -2.9D-01, 9.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.279848 6 H s 67 -1.232672 3 C pz
38 1.222317 2 C pz 89 0.955485 4 H s
63 0.881400 3 C pz 13 0.866335 1 C pz
34 -0.844840 2 C pz 86 -0.687209 3 C dyz
17 -0.581429 1 C pz 9 0.565070 1 C pz
Vector 100 Occ=0.000000D+00 E= 2.963017D+00
MO Center= 2.9D-01, -2.5D-01, 5.0D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.697686 1 C s 43 -4.076766 2 C s
129 3.699131 8 H s 39 3.661820 2 C s
69 3.206712 3 C px 41 -2.811627 2 C py
40 -2.675175 2 C px 99 2.228579 5 H s
10 -1.983339 1 C s 72 1.861287 3 C s
Vector 101 Occ=0.000000D+00 E= 3.056107D+00
MO Center= -6.1D-01, 7.2D-02, -1.2D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -4.282026 4 H s 6 4.140633 1 C s
109 -3.922355 6 H s 14 -3.651636 1 C s
99 -3.503788 5 H s 119 3.150341 7 H s
39 2.782328 2 C s 35 -2.755132 2 C s
68 -2.719531 3 C s 64 2.679333 3 C s
Vector 102 Occ=0.000000D+00 E= 3.088664D+00
MO Center= 6.4D-02, -1.1D-01, 7.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.259329 6 H s 13 -1.337468 1 C pz
78 -0.993026 3 C dxz 51 -0.926638 2 C dyz
6 -0.777244 1 C s 28 0.707475 1 C dyz
9 -0.645989 1 C pz 89 -0.647859 4 H s
14 0.642592 1 C s 119 -0.595915 7 H s
Vector 103 Occ=0.000000D+00 E= 3.144970D+00
MO Center= -3.9D-01, 7.9D-02, -6.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.993832 7 H s 39 2.434226 2 C s
72 2.372604 3 C s 43 -2.348064 2 C s
35 -2.306062 2 C s 10 -2.244254 1 C s
89 -2.205213 4 H s 109 -2.129824 6 H s
85 2.030322 3 C dyy 64 1.871299 3 C s
Vector 104 Occ=0.000000D+00 E= 3.167002D+00
MO Center= 6.4D-01, -4.3D-01, 8.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.677708 4 H s 80 -1.214718 3 C dyz
13 1.162456 1 C pz 26 -0.973749 1 C dxz
49 -0.839987 2 C dxz 78 -0.737755 3 C dxz
86 0.722676 3 C dyz 9 0.689534 1 C pz
109 -0.585370 6 H s 84 0.511443 3 C dxz
Vector 105 Occ=0.000000D+00 E= 3.172464D+00
MO Center= 2.2D-01, -2.7D-02, 1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.759034 1 C s 53 2.348271 2 C dxx
35 2.200914 2 C s 119 -2.112969 7 H s
85 -1.812678 3 C dyy 70 -1.644336 3 C py
40 1.533398 2 C px 64 -1.332213 3 C s
139 1.310150 9 H s 39 -1.273616 2 C s
Vector 106 Occ=0.000000D+00 E= 3.194272D+00
MO Center= 3.9D-01, -3.8D-02, 3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.373548 3 C s 64 -2.556065 3 C s
119 -2.322841 7 H s 139 1.956308 9 H s
82 -1.887589 3 C dxx 10 1.590546 1 C s
69 -1.448633 3 C px 99 -1.410906 5 H s
87 -1.360231 3 C dzz 54 -1.286354 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.215629D+00
MO Center= -7.8D-01, 1.4D-01, -7.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.662469 1 C dxz 109 1.635431 6 H s
28 1.178960 1 C dyz 20 -1.123019 1 C dxz
57 -0.912654 2 C dyz 89 -0.864316 4 H s
68 0.826352 3 C s 51 0.640297 2 C dyz
22 -0.583498 1 C dyz 13 -0.557360 1 C pz
Vector 108 Occ=0.000000D+00 E= 3.318635D+00
MO Center= 6.6D-02, 2.0D-01, -1.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.144882 2 C s 40 -1.800382 2 C px
10 -1.640715 1 C s 119 1.511257 7 H s
69 1.225435 3 C px 72 -1.178829 3 C s
83 1.090517 3 C dxy 68 -1.014963 3 C s
27 0.935916 1 C dyy 11 -0.898285 1 C px
Vector 109 Occ=0.000000D+00 E= 3.380696D+00
MO Center= 5.0D-01, 9.5D-02, 4.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.722943 1 C s 40 3.242164 2 C px
39 -3.198393 2 C s 85 -2.121306 3 C dyy
72 1.989429 3 C s 83 -1.795285 3 C dxy
73 -1.774889 3 C px 69 -1.744985 3 C px
45 1.676029 2 C py 120 -1.665449 7 H s
Vector 110 Occ=0.000000D+00 E= 3.404774D+00
MO Center= -1.1D-01, 5.3D-02, -3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
49 -0.945969 2 C dxz 26 -0.924307 1 C dxz
10 0.884225 1 C s 28 0.802500 1 C dyz
55 0.768117 2 C dxz 78 0.755154 3 C dxz
39 -0.732368 2 C s 22 -0.717816 1 C dyz
84 -0.716338 3 C dxz 43 -0.652383 2 C s
Vector 111 Occ=0.000000D+00 E= 3.423950D+00
MO Center= 2.4D-01, -2.2D-01, 3.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.906842 1 C s 72 5.669985 3 C s
68 -4.947155 3 C s 43 -4.518522 2 C s
40 3.486490 2 C px 11 2.870357 1 C px
6 -2.198249 1 C s 70 -1.730552 3 C py
27 -1.703231 1 C dyy 29 -1.654160 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.517769D+00
MO Center= -7.4D-01, 3.2D-01, -8.6D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.125631 3 C s 39 -3.304015 2 C s
41 3.013739 2 C py 139 -2.617941 9 H s
25 -2.161207 1 C dxy 72 -1.966567 3 C s
43 1.724484 2 C s 129 -1.732923 8 H s
89 1.706435 4 H s 109 1.708930 6 H s
Vector 113 Occ=0.000000D+00 E= 3.556173D+00
MO Center= -4.3D-01, 1.8D-01, -4.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 2.178413 1 C dyz 13 -1.960759 1 C pz
109 1.921068 6 H s 89 -1.700094 4 H s
9 -1.601618 1 C pz 99 1.380287 5 H s
72 -1.205712 3 C s 55 -1.184063 2 C dxz
14 1.126829 1 C s 44 1.021638 2 C px
Vector 114 Occ=0.000000D+00 E= 3.574164D+00
MO Center= -6.2D-01, 3.0D-01, -9.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.643703 1 C pz 89 2.513683 4 H s
109 -2.149163 6 H s 26 -1.968155 1 C dxz
13 1.297113 1 C pz 97 1.113034 4 H pz
5 -1.034853 1 C pz 28 -0.783592 1 C dyz
90 0.775709 4 H s 117 0.775143 6 H pz
Vector 115 Occ=0.000000D+00 E= 3.591785D+00
MO Center= 5.3D-01, -3.7D-01, 9.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.175869 2 C s 66 -2.349251 3 C py
43 -2.329737 2 C s 129 -2.160374 8 H s
14 2.068033 1 C s 68 -1.778167 3 C s
119 -1.751508 7 H s 70 -1.662472 3 C py
53 1.641009 2 C dxx 83 1.590050 3 C dxy
Vector 116 Occ=0.000000D+00 E= 3.593393D+00
MO Center= -4.7D-01, 9.7D-02, -8.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.678780 5 H s 12 -2.214412 1 C py
54 -2.181815 2 C dxy 8 -2.142429 1 C py
119 1.986061 7 H s 56 -1.779634 2 C dyy
109 -1.621847 6 H s 14 1.546769 1 C s
72 -1.522808 3 C s 28 -1.487533 1 C dyz
Vector 117 Occ=0.000000D+00 E= 3.667554D+00
MO Center= -2.3D-01, 4.0D-02, -2.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.816803 8 H s 64 4.542470 3 C s
53 -3.948723 2 C dxx 85 3.939778 3 C dyy
14 -3.740320 1 C s 43 3.317593 2 C s
119 3.269279 7 H s 139 -3.129486 9 H s
83 2.906006 3 C dxy 39 -2.829813 2 C s
Vector 118 Occ=0.000000D+00 E= 3.670073D+00
MO Center= 3.0D-01, -6.2D-02, 2.8D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.580613 6 H s 89 -1.321528 4 H s
28 1.291004 1 C dyz 9 -1.275922 1 C pz
57 -1.277566 2 C dyz 13 -1.052135 1 C pz
51 1.053431 2 C dyz 86 -0.970899 3 C dyz
49 -0.958689 2 C dxz 80 0.908163 3 C dyz
Vector 119 Occ=0.000000D+00 E= 3.720967D+00
MO Center= -6.6D-02, 1.5D-01, -1.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.612940 7 H s 72 3.133898 3 C s
99 -3.022535 5 H s 54 -2.761022 2 C dxy
37 -2.710037 2 C py 43 -2.481269 2 C s
139 1.907203 9 H s 25 -1.862681 1 C dxy
64 -1.745031 3 C s 8 1.698283 1 C py
Vector 120 Occ=0.000000D+00 E= 3.781689D+00
MO Center= 1.6D-01, -1.7D-01, -3.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.933886 2 C dxy 139 2.770460 9 H s
83 -2.616053 3 C dxy 68 2.334712 3 C s
70 2.310667 3 C py 39 -2.145404 2 C s
65 -2.046069 3 C px 37 1.840504 2 C py
66 1.844523 3 C py 41 1.805663 2 C py
Vector 121 Occ=0.000000D+00 E= 3.803281D+00
MO Center= -1.4D+00, 3.6D-01, -1.0D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.295347 2 C s 14 -0.864394 1 C s
72 -0.833595 3 C s 56 0.741955 2 C dyy
129 -0.740285 8 H s 104 0.694722 5 H pz
113 -0.638563 6 H py 83 0.623221 3 C dxy
93 0.554939 4 H py 119 -0.538799 7 H s
Vector 122 Occ=0.000000D+00 E= 3.838381D+00
MO Center= 3.7D-01, -5.4D-03, 4.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.331393 9 H s 56 3.251812 2 C dyy
82 -3.251978 3 C dxx 119 -2.832018 7 H s
6 2.236870 1 C s 14 -2.000806 1 C s
29 1.875792 1 C dzz 89 -1.619695 4 H s
10 -1.603919 1 C s 44 -1.587651 2 C px
Vector 123 Occ=0.000000D+00 E= 3.936440D+00
MO Center= 6.3D-01, -4.5D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.245884 1 C s 68 -1.137395 3 C s
43 -1.057236 2 C s 65 -1.012709 3 C px
10 1.003460 1 C s 139 0.935719 9 H s
39 0.799975 2 C s 53 0.733887 2 C dxx
56 -0.722576 2 C dyy 54 0.701624 2 C dxy
Vector 124 Occ=0.000000D+00 E= 3.937190D+00
MO Center= 9.5D-01, -3.4D-01, 1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.675341 2 C dxz 134 0.659734 8 H pz
144 0.629372 9 H pz 124 0.613004 7 H pz
57 0.589376 2 C dyz 137 -0.580267 8 H pz
127 -0.572385 7 H pz 49 -0.479743 2 C dxz
86 -0.469764 3 C dyz 147 -0.456794 9 H pz
Vector 125 Occ=0.000000D+00 E= 3.947398D+00
MO Center= -1.2D+00, 2.4D-02, -1.4D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.887447 1 C dxz 9 -0.730018 1 C pz
92 -0.726143 4 H px 112 0.668876 6 H px
109 0.580002 6 H s 68 0.557043 3 C s
20 -0.548726 1 C dxz 95 0.549945 4 H px
117 -0.534478 6 H pz 89 -0.442448 4 H s
Vector 126 Occ=0.000000D+00 E= 3.993285D+00
MO Center= 1.2D+00, -1.0D+00, 2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.885396 3 C dxz 84 -0.887410 3 C dxz
134 0.765696 8 H pz 144 -0.735416 9 H pz
137 -0.677839 8 H pz 147 0.656058 9 H pz
86 -0.647412 3 C dyz 80 0.631890 3 C dyz
55 0.245229 2 C dxz 13 -0.179859 1 C pz
Vector 127 Occ=0.000000D+00 E= 4.019047D+00
MO Center= 8.0D-01, 2.5D-01, 6.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.852961 7 H pz 57 0.810333 2 C dyz
127 -0.793652 7 H pz 51 -0.730377 2 C dyz
144 -0.544332 9 H pz 147 0.509487 9 H pz
42 0.471982 2 C pz 84 -0.472343 3 C dxz
134 -0.469232 8 H pz 13 -0.437596 1 C pz
Vector 128 Occ=0.000000D+00 E= 4.046328D+00
MO Center= -7.3D-01, 3.2D-01, -8.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.025132 1 C s 39 -3.093600 2 C s
68 2.195296 3 C s 72 -1.856897 3 C s
36 -1.427683 2 C px 119 1.427839 7 H s
11 -1.394978 1 C px 7 -1.338591 1 C px
139 -1.314000 9 H s 110 -1.229162 6 H s
Vector 129 Occ=0.000000D+00 E= 4.074803D+00
MO Center= -6.0D-01, 6.4D-02, -4.5D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.062401 3 C s 43 2.884924 2 C s
39 -1.989262 2 C s 45 -1.314332 2 C py
83 1.247243 3 C dxy 6 1.019105 1 C s
56 0.961078 2 C dyy 53 -0.849275 2 C dxx
82 -0.841434 3 C dxx 54 0.833399 2 C dxy
Vector 130 Occ=0.000000D+00 E= 4.113531D+00
MO Center= -1.4D+00, 7.6D-01, -6.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.071629 1 C pz 28 0.949236 1 C dyz
104 0.933435 5 H pz 107 -0.916205 5 H pz
22 -0.630777 1 C dyz 9 -0.535279 1 C pz
20 0.520426 1 C dxz 113 0.497193 6 H py
42 -0.438945 2 C pz 90 0.409193 4 H s
Vector 131 Occ=0.000000D+00 E= 4.121128D+00
MO Center= -7.0D-03, 3.9D-01, -4.6D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.403724 1 C s 40 2.195396 2 C px
72 2.007113 3 C s 39 -1.983520 2 C s
43 -1.592800 2 C s 54 -1.534489 2 C dxy
27 -1.450322 1 C dyy 119 -1.453794 7 H s
35 1.422869 2 C s 68 1.313736 3 C s
Vector 132 Occ=0.000000D+00 E= 4.161967D+00
MO Center= -5.0D-01, 1.5D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.832831 3 C dyy 129 1.818655 8 H s
53 1.753985 2 C dxx 12 1.295761 1 C py
54 -1.273893 2 C dxy 119 1.191630 7 H s
83 -1.151364 3 C dxy 56 -1.133541 2 C dyy
64 -1.072032 3 C s 6 -1.028388 1 C s
Vector 133 Occ=0.000000D+00 E= 4.238556D+00
MO Center= 1.7D-01, 5.0D-01, -1.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.698027 3 C s 10 -3.171833 1 C s
41 3.044720 2 C py 39 -2.472542 2 C s
72 -2.428547 3 C s 40 -2.408917 2 C px
70 1.865332 3 C py 43 1.840791 2 C s
11 -1.397655 1 C px 85 -1.333989 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.287233D+00
MO Center= -5.2D-01, -3.9D-01, -7.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.095588 2 C s 68 -3.680259 3 C s
10 -2.823614 1 C s 72 1.961498 3 C s
35 -1.887493 2 C s 119 1.860922 7 H s
43 -1.790301 2 C s 56 -1.731483 2 C dyy
82 1.732311 3 C dxx 64 1.621151 3 C s
Vector 135 Occ=0.000000D+00 E= 4.439230D+00
MO Center= -5.4D-02, -2.6D-02, -1.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.104637 2 C s 139 3.053270 9 H s
68 -2.554409 3 C s 43 -2.487464 2 C s
14 2.376763 1 C s 82 -2.310216 3 C dxx
119 -1.913621 7 H s 129 1.658361 8 H s
54 1.613352 2 C dxy 145 -1.335268 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641346D+00
MO Center= 7.1D-01, -3.7D-01, 9.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.408247 1 C s 43 -3.661286 2 C s
68 2.540802 3 C s 129 -2.378905 8 H s
44 1.939468 2 C px 85 1.846085 3 C dyy
53 -1.827881 2 C dxx 35 -1.682452 2 C s
139 -1.687682 9 H s 6 1.435633 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903599D+00
MO Center= 7.2D-02, 3.0D-01, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.031857 2 C dxx 139 1.779525 9 H s
6 -1.767252 1 C s 7 -1.637005 1 C px
14 -1.638124 1 C s 24 -1.502318 1 C dxx
36 -1.397885 2 C px 10 1.368777 1 C s
64 -1.353964 3 C s 82 -1.342218 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.058927D+00
MO Center= -1.4D+00, 8.8D-02, -2.3D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.434107 1 C pz 22 -1.148485 1 C dyz
20 -0.999321 1 C dxz 89 0.961033 4 H s
109 -0.864711 6 H s 94 0.818883 4 H pz
72 -0.731086 3 C s 43 0.672711 2 C s
114 0.650110 6 H pz 90 -0.559290 4 H s
Vector 139 Occ=0.000000D+00 E= 5.083343D+00
MO Center= 2.8D-01, -5.7D-01, 7.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.642571 2 C s 73 1.834569 3 C px
72 -1.765418 3 C s 119 1.704018 7 H s
44 -1.682576 2 C px 14 -1.519929 1 C s
45 -1.255950 2 C py 66 -1.243891 3 C py
130 1.213260 8 H s 56 -1.037072 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.135104D+00
MO Center= -8.0D-01, 4.2D-01, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.136390 2 C dxy 72 -1.650910 3 C s
43 1.465569 2 C s 8 1.450842 1 C py
44 1.121898 2 C px 66 1.078656 3 C py
99 -1.052501 5 H s 74 -0.893493 3 C py
103 0.894083 5 H py 19 -0.812885 1 C dxy
Vector 141 Occ=0.000000D+00 E= 5.191739D+00
MO Center= 9.0D-01, -9.4D-03, 9.4D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.417812 2 C py 43 -2.178619 2 C s
66 2.145302 3 C py 83 -1.956730 3 C dxy
65 -1.823592 3 C px 54 1.550848 2 C dxy
35 -1.446044 2 C s 39 1.376165 2 C s
72 1.359371 3 C s 48 1.252426 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651294D+00
MO Center= 6.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.321167 3 C s 39 4.640147 2 C s
35 4.476559 2 C s 43 -4.334373 2 C s
68 3.374470 3 C s 14 2.879145 1 C s
76 -2.280165 3 C dxx 79 -2.256512 3 C dyy
81 -2.261859 3 C dzz 47 -2.230987 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.815120D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.144008 1 C s 6 6.556406 1 C s
21 -3.147957 1 C dyy 23 -3.157193 1 C dzz
18 -3.118008 1 C dxx 43 -2.767068 2 C s
27 -2.532125 1 C dyy 29 -2.432211 1 C dzz
24 -2.411855 1 C dxx 14 1.895848 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954810D+00
MO Center= 6.1D-01, -1.5D-01, 7.1D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.876920 2 C s 68 -5.896540 3 C s
35 4.355394 2 C s 64 -4.281944 3 C s
72 3.271678 3 C s 43 -3.134863 2 C s
10 -2.712439 1 C s 50 -2.299712 2 C dyy
52 -2.288205 2 C dzz 47 -2.253759 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463406D+01
MO Center= 6.7D-01, -2.3D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.169166 2 C s 39 5.142667 2 C s
64 4.909761 3 C s 68 4.483406 3 C s
35 3.571197 2 C s 14 3.461681 1 C s
60 -3.249572 3 C s 31 -2.932436 2 C s
53 -2.050339 2 C dxx 56 -2.029166 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.533006D+01
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.695458 1 C s 6 5.825568 1 C s
2 -4.470577 1 C s 27 -2.833302 1 C dyy
23 -2.743426 1 C dzz 21 -2.725544 1 C dyy
18 -2.693747 1 C dxx 24 -2.673739 1 C dxx
29 -2.610506 1 C dzz 1 2.510327 1 C s
Vector 147 Occ=0.000000D+00 E= 3.564882D+01
MO Center= 6.5D-01, -1.5D-01, 7.5D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.385240 2 C s 68 -7.008596 3 C s
43 -4.711674 2 C s 72 4.433675 3 C s
35 4.164646 2 C s 64 -3.798502 3 C s
31 -3.403932 2 C s 60 3.070908 3 C s
53 -2.423879 2 C dxx 58 -2.342929 2 C dzz
center of mass
--------------
x = 0.05156261 y = -0.00349761 z = 0.00558329
moments of inertia (a.u.)
------------------
69.567094236488 59.684607014400 -19.444286018037
59.684607014400 165.257087769385 9.935960752904
-19.444286018037 9.935960752904 218.265889927551
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.144365 -0.072183 -0.072183 -0.000000
1 0 1 0 0.066941 0.033470 0.033470 -0.000000
1 0 0 1 -0.021289 -0.010645 -0.010645 0.000000
2 2 0 0 -14.643706 -58.031032 -58.031032 101.418357
2 1 1 0 0.053158 17.841455 17.841455 -35.629753
2 1 0 1 0.192435 -6.017258 -6.017258 12.226951
2 0 2 0 -14.258363 -28.849434 -28.849434 43.440505
2 0 1 1 -0.156465 3.059834 3.059834 -6.276134
2 0 0 2 -16.332094 -11.795437 -11.795437 7.258780
Task times cpu: 17.6s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17397096 0.38092138 -0.14313158
2 C 6.0000 0.31643404 0.35096038 0.00607042
3 C 6.0000 1.05028004 -0.74518263 0.15767142
4 H 1.0000 -1.48153496 -0.00127362 -1.11914558
5 H 1.0000 -1.55056896 1.40485838 -0.07548358
6 H 1.0000 -1.66522496 -0.21249863 0.62758742
7 H 1.0000 0.81591104 1.31513838 -0.00474658
8 H 1.0000 0.60049704 -1.73056663 0.17697242
9 H 1.0000 2.12446204 -0.69585263 0.27115442
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8530972590
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22834
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53991
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62062
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -71.58222
24 Torsion 3 2 1 5 169.99786
25 Torsion 3 2 1 6 49.48324
26 Torsion 4 1 2 7 108.97581
27 Torsion 5 1 2 7 -9.44411
28 Torsion 6 1 2 7 -129.95873
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17397096 0.38092138 -0.14313158
C 0.31643404 0.35096038 0.00607042
C 1.05028004 -0.74518263 0.15767142
H -1.48153496 -0.00127362 -1.11914558
H -1.55056896 1.40485838 -0.07548358
H -1.66522496 -0.21249863 0.62758742
H 0.81591104 1.31513838 -0.00474658
H 0.60049704 -1.73056663 0.17697242
H 2.12446204 -0.69585263 0.27115442
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1102.1
Time prior to 1st pass: 1102.1
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9484753226 -1.89D+02 4.28D-04 8.12D-03 1106.3
d= 0,ls=0.0,diis 2 -117.9500161086 -1.54D-03 5.95D-05 5.52D-05 1110.6
d= 0,ls=0.0,diis 3 -117.9500324602 -1.64D-05 1.12D-05 1.52D-06 1114.8
d= 0,ls=0.0,diis 4 -117.9500322751 1.85D-07 5.77D-06 3.24D-06 1119.1
Total DFT energy = -117.950032275111
One electron energy = -297.129187378772
Coulomb energy = 126.836152702530
Exchange-Corr. energy = -18.510094857855
Nuclear repulsion energy = 70.853097258985
Numeric. integr. density = 24.000005262026
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017824D+01
MO Center= 3.2D-01, 3.5D-01, 6.2D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564823 2 C s 31 0.452874 2 C s
39 0.069460 2 C s 43 -0.048094 2 C s
35 0.029972 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016853D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565123 1 C s 2 0.452964 1 C s
10 0.059332 1 C s 6 0.035094 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016249D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564843 3 C s 60 0.452936 3 C s
68 0.058559 3 C s 64 0.036501 3 C s
Vector 4 Occ=2.000000D+00 E=-7.906818D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343743 2 C s 64 0.256573 3 C s
6 0.254154 1 C s 39 0.137448 2 C s
31 -0.128644 2 C s 60 -0.096674 3 C s
68 0.097110 3 C s 2 -0.093500 1 C s
30 -0.086632 2 C s 10 0.083343 1 C s
Vector 5 Occ=2.000000D+00 E=-6.894975D-01
MO Center= -2.6D-01, 5.9D-03, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340799 1 C s 64 -0.308062 3 C s
10 0.149919 1 C s 2 -0.126004 1 C s
68 -0.115082 3 C s 36 -0.111688 2 C px
60 0.110615 3 C s 99 0.087344 5 H s
1 -0.084072 1 C s 32 -0.080018 2 C px
Vector 6 Occ=2.000000D+00 E=-5.570500D-01
MO Center= 3.8D-01, -7.5D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301436 2 C s 64 -0.233157 3 C s
119 0.138178 7 H s 39 0.133938 2 C s
6 -0.130230 1 C s 129 -0.116409 8 H s
66 0.115487 3 C py 118 0.114307 7 H s
68 -0.109073 3 C s 31 -0.101810 2 C s
Vector 7 Occ=2.000000D+00 E=-4.705175D-01
MO Center= 4.7D-01, -3.3D-04, 6.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205596 3 C px 139 0.173465 9 H s
37 0.162210 2 C py 61 0.151553 3 C px
138 0.125116 9 H s 8 0.122406 1 C py
119 0.121825 7 H s 99 0.120815 5 H s
33 0.119630 2 C py 69 0.096416 3 C px
Vector 8 Occ=2.000000D+00 E=-4.279064D-01
MO Center= 9.1D-03, -3.3D-01, 4.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.223993 3 C py 129 -0.183044 8 H s
36 0.171349 2 C px 62 0.164529 3 C py
7 -0.156913 1 C px 128 -0.125618 8 H s
32 0.120378 2 C px 37 -0.119479 2 C py
8 -0.115838 1 C py 70 0.113857 3 C py
Vector 9 Occ=2.000000D+00 E=-4.189126D-01
MO Center= -1.2D+00, 1.8D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275662 1 C pz 89 -0.212187 4 H s
5 0.197013 1 C pz 109 0.174952 6 H s
13 0.167607 1 C pz 88 -0.149636 4 H s
108 0.122285 6 H s 38 0.105074 2 C pz
90 -0.089724 4 H s 110 0.075742 6 H s
Vector 10 Occ=2.000000D+00 E=-3.755728D-01
MO Center= -5.0D-01, 3.7D-01, -9.8D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.220932 1 C py 99 0.215824 5 H s
65 -0.158830 3 C px 4 0.157666 1 C py
98 0.155291 5 H s 12 0.149216 1 C py
139 -0.123324 9 H s 37 -0.120150 2 C py
61 -0.116511 3 C px 100 0.115913 5 H s
Vector 11 Occ=2.000000D+00 E=-3.478009D-01
MO Center= 2.9D-01, 8.4D-03, 3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.185418 7 H s 7 0.170336 1 C px
36 -0.162408 2 C px 129 -0.142756 8 H s
37 -0.134986 2 C py 118 -0.133841 7 H s
139 0.131626 9 H s 3 0.117568 1 C px
66 0.115011 3 C py 32 -0.111777 2 C px
Vector 12 Occ=2.000000D+00 E=-2.615659D-01
MO Center= 5.3D-01, -2.2D-01, 5.1D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.275042 3 C pz 38 0.253353 2 C pz
71 0.235148 3 C pz 42 0.214905 2 C pz
63 0.183039 3 C pz 34 0.167832 2 C pz
89 0.097203 4 H s 9 -0.084786 1 C pz
90 0.083598 4 H s 109 -0.072986 6 H s
Vector 13 Occ=0.000000D+00 E=-6.579132D-03
MO Center= 4.2D-01, -3.6D-01, 6.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -0.737230 6 H s 91 0.704358 4 H s
75 -0.675342 3 C pz 46 0.635153 2 C pz
42 0.385449 2 C pz 72 0.359305 3 C s
71 -0.346976 3 C pz 38 0.260051 2 C pz
43 -0.258627 2 C s 90 0.255815 4 H s
Vector 14 Occ=0.000000D+00 E=-4.521052D-03
MO Center= -6.1D-01, 4.6D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.811835 1 C s 43 -3.789643 2 C s
72 2.659217 3 C s 44 1.667232 2 C px
121 -1.426699 7 H s 45 1.109091 2 C py
131 -1.107473 8 H s 101 -1.081424 5 H s
91 -0.993837 4 H s 111 -0.924841 6 H s
Vector 15 Occ=0.000000D+00 E= 1.517901D-02
MO Center= 4.8D-01, 4.8D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.402972 1 C s 121 2.646189 7 H s
72 -2.413427 3 C s 141 1.583704 9 H s
45 -1.427207 2 C py 43 -1.411594 2 C s
111 -1.271779 6 H s 91 -1.153456 4 H s
101 -0.595676 5 H s 131 -0.590444 8 H s
Vector 16 Occ=0.000000D+00 E= 1.716653D-02
MO Center= 4.5D-01, -6.2D-01, 1.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -2.247212 8 H s 72 2.046048 3 C s
101 1.832222 5 H s 141 -1.559499 9 H s
43 -1.381391 2 C s 121 1.194819 7 H s
74 -0.588785 3 C py 16 -0.533340 1 C py
15 0.515946 1 C px 45 -0.458713 2 C py
Vector 17 Occ=0.000000D+00 E= 3.915945D-02
MO Center= -1.4D+00, -8.0D-02, -8.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.180000 2 C s 91 -3.852824 4 H s
72 -3.565685 3 C s 111 2.427260 6 H s
101 1.560273 5 H s 17 -1.395401 1 C pz
73 1.199265 3 C px 14 -1.081037 1 C s
45 -1.012288 2 C py 46 0.817299 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.562061D-02
MO Center= 8.9D-01, -4.2D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.094684 9 H s 43 5.641050 2 C s
131 -5.154292 8 H s 121 -4.808171 7 H s
73 -3.615960 3 C px 44 3.479422 2 C px
74 -3.152709 3 C py 72 -3.080829 3 C s
45 1.741436 2 C py 101 1.144531 5 H s
Vector 19 Occ=0.000000D+00 E= 5.117409D-02
MO Center= -9.2D-01, 1.5D-01, 5.3D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.647364 2 C s 72 -5.563354 3 C s
101 4.534440 5 H s 111 -3.462603 6 H s
131 3.130203 8 H s 14 -2.736646 1 C s
73 2.229653 3 C px 16 -1.887228 1 C py
141 -1.374827 9 H s 91 -1.324185 4 H s
Vector 20 Occ=0.000000D+00 E= 7.918131D-02
MO Center= -8.7D-01, -1.7D-01, 2.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.597302 3 C s 43 -6.291172 2 C s
45 3.697466 2 C py 16 -2.463932 1 C py
74 2.466737 3 C py 44 -2.326703 2 C px
14 -2.278165 1 C s 15 -2.145261 1 C px
91 -1.722956 4 H s 131 1.440354 8 H s
Vector 21 Occ=0.000000D+00 E= 8.768053D-02
MO Center= 5.2D-01, -2.5D-01, -4.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.141837 2 C s 72 -3.250296 3 C s
111 2.203396 6 H s 14 -1.633713 1 C s
45 -1.600912 2 C py 91 -1.595399 4 H s
16 0.994027 1 C py 121 0.848535 7 H s
73 0.834998 3 C px 74 -0.750877 3 C py
Vector 22 Occ=0.000000D+00 E= 9.130617D-02
MO Center= 4.7D-02, 5.5D-02, -5.1D-03, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 28.534386 2 C s 14 -17.416515 1 C s
72 -17.451119 3 C s 45 -8.119776 2 C py
121 7.283513 7 H s 73 6.230346 3 C px
44 -5.659936 2 C px 15 -5.443230 1 C px
141 -3.944721 9 H s 131 3.161569 8 H s
Vector 23 Occ=0.000000D+00 E= 1.099024D-01
MO Center= -3.7D-01, 7.0D-01, -3.7D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.369036 2 C s 72 -5.285122 3 C s
14 -4.649848 1 C s 111 -3.635528 6 H s
91 3.059795 4 H s 17 2.932016 1 C pz
45 -2.931387 2 C py 131 1.975048 8 H s
15 -1.671210 1 C px 141 -1.447339 9 H s
Vector 24 Occ=0.000000D+00 E= 1.145964D-01
MO Center= 6.4D-03, 3.7D-01, 7.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.576515 3 C s 14 -5.286443 1 C s
44 -4.797990 2 C px 45 3.719415 2 C py
16 -2.548149 1 C py 111 -2.309207 6 H s
43 2.127536 2 C s 91 1.704253 4 H s
17 1.658918 1 C pz 73 1.395702 3 C px
Vector 25 Occ=0.000000D+00 E= 1.235800D-01
MO Center= -9.1D-01, 4.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.393856 1 C s 101 -3.662402 5 H s
111 -2.692699 6 H s 141 -2.684354 9 H s
44 2.608536 2 C px 91 -2.448615 4 H s
72 2.008112 3 C s 39 -1.338282 2 C s
68 -1.318453 3 C s 15 -1.290117 1 C px
Vector 26 Occ=0.000000D+00 E= 1.366335D-01
MO Center= 4.0D-01, 6.6D-01, 5.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.416066 1 C s 72 -8.860480 3 C s
121 6.173109 7 H s 45 -5.247146 2 C py
43 -3.392371 2 C s 111 -2.593907 6 H s
141 2.071191 9 H s 74 -1.980367 3 C py
91 -1.799498 4 H s 44 1.724316 2 C px
Vector 27 Occ=0.000000D+00 E= 1.393242D-01
MO Center= 4.3D-01, -1.8D-01, -6.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.214741 1 C s 44 6.022904 2 C px
17 4.439514 1 C pz 72 -4.355482 3 C s
74 -3.882748 3 C py 131 -3.511632 8 H s
91 3.323281 4 H s 46 -3.133769 2 C pz
15 3.029600 1 C px 111 -2.691054 6 H s
Vector 28 Occ=0.000000D+00 E= 1.401578D-01
MO Center= 2.5D-01, -1.9D-01, 2.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.210694 1 C s 72 -13.885389 3 C s
44 7.911988 2 C px 43 -4.496989 2 C s
141 4.007311 9 H s 101 -3.837796 5 H s
15 2.994462 1 C px 91 3.003082 4 H s
16 2.886767 1 C py 17 2.790618 1 C pz
Vector 29 Occ=0.000000D+00 E= 1.439025D-01
MO Center= 5.3D-01, -7.0D-01, 8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.982657 1 C s 72 -23.072037 3 C s
44 17.450749 2 C px 74 -10.614295 3 C py
15 8.769515 1 C px 131 -7.089500 8 H s
45 -5.620688 2 C py 111 4.384441 6 H s
46 4.328359 2 C pz 16 2.019593 1 C py
Vector 30 Occ=0.000000D+00 E= 1.589203D-01
MO Center= 1.0D+00, -5.9D-01, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 10.899398 3 C px 141 -10.208557 9 H s
131 9.106960 8 H s 14 7.958527 1 C s
72 -7.733205 3 C s 45 -7.163408 2 C py
121 6.590735 7 H s 74 4.712359 3 C py
43 -4.047739 2 C s 44 -3.839261 2 C px
Vector 31 Occ=0.000000D+00 E= 1.701894D-01
MO Center= -1.4D-01, 2.7D-01, -3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 32.915435 2 C s 72 -30.686525 3 C s
44 6.556863 2 C px 101 6.461749 5 H s
74 -6.357769 3 C py 121 -5.279152 7 H s
91 -4.074868 4 H s 73 3.833668 3 C px
16 -3.769948 1 C py 45 -3.212325 2 C py
Vector 32 Occ=0.000000D+00 E= 1.864667D-01
MO Center= -1.2D+00, -2.6D-02, 9.8D-02, r^2= 9.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 19.789806 3 C s 43 -16.308140 2 C s
45 7.739980 2 C py 74 4.790752 3 C py
111 -4.130513 6 H s 121 -3.525104 7 H s
91 2.886501 4 H s 44 -2.789321 2 C px
73 -2.361381 3 C px 110 2.205202 6 H s
Vector 33 Occ=0.000000D+00 E= 2.005002D-01
MO Center= -2.4D-01, -1.5D-01, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 33.625624 3 C s 43 -25.785236 2 C s
45 11.196805 2 C py 74 8.024360 3 C py
44 -7.695013 2 C px 14 -4.509264 1 C s
73 -4.382185 3 C px 68 -2.846803 3 C s
101 -2.715998 5 H s 121 -2.596275 7 H s
Vector 34 Occ=0.000000D+00 E= 2.144587D-01
MO Center= 6.9D-01, -2.1D-01, 4.4D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.306032 2 C s 14 -33.083590 1 C s
72 -31.321834 3 C s 44 -10.454707 2 C px
45 -10.220680 2 C py 15 -9.240364 1 C px
121 5.158355 7 H s 73 4.651778 3 C px
39 -3.466943 2 C s 140 3.476870 9 H s
Vector 35 Occ=0.000000D+00 E= 2.225934D-01
MO Center= -2.4D-01, 4.0D-01, -1.6D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.518985 2 C s 72 -21.184658 3 C s
73 7.907128 3 C px 45 -4.601990 2 C py
141 -3.932456 9 H s 120 -2.710081 7 H s
74 -2.619629 3 C py 100 2.481783 5 H s
90 -2.374902 4 H s 16 -2.253890 1 C py
Vector 36 Occ=0.000000D+00 E= 2.570174D-01
MO Center= -5.0D-01, 1.5D-01, -1.3D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.573328 1 C s 44 16.097363 2 C px
43 -15.270080 2 C s 15 8.135194 1 C px
72 -6.551963 3 C s 74 -6.389344 3 C py
121 -6.257164 7 H s 73 -5.980543 3 C px
131 -5.895423 8 H s 141 4.903654 9 H s
Vector 37 Occ=0.000000D+00 E= 2.995946D-01
MO Center= -9.5D-01, 3.9D-01, -8.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.025212 1 C s 43 -17.110338 2 C s
10 7.700990 1 C s 73 6.462831 3 C px
121 6.116455 7 H s 45 -6.023767 2 C py
39 -5.903875 2 C s 141 -5.324244 9 H s
90 -5.105352 4 H s 110 -4.878812 6 H s
Vector 38 Occ=0.000000D+00 E= 3.464441D-01
MO Center= 2.6D-01, -1.3D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.090936 1 C s 44 14.740384 2 C px
43 -13.049072 2 C s 73 -11.395871 3 C px
131 -7.832310 8 H s 74 -7.530032 3 C py
45 7.434212 2 C py 141 6.632839 9 H s
121 -6.249262 7 H s 10 6.071800 1 C s
Vector 39 Occ=0.000000D+00 E= 3.575891D-01
MO Center= 4.0D-01, -5.9D-01, 1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.129928 3 C s 43 -9.727133 2 C s
68 -9.184871 3 C s 39 7.855898 2 C s
44 -5.477260 2 C px 74 4.653487 3 C py
41 -4.398781 2 C py 45 4.177021 2 C py
70 -4.042027 3 C py 14 -3.585666 1 C s
Vector 40 Occ=0.000000D+00 E= 4.164277D-01
MO Center= 2.1D-01, 3.9D-01, 5.8D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.501221 3 C s 43 10.803947 2 C s
45 -7.129118 2 C py 68 -6.123897 3 C s
73 4.885798 3 C px 121 3.658025 7 H s
141 -3.353717 9 H s 64 2.678783 3 C s
10 2.482245 1 C s 110 -2.220375 6 H s
Vector 41 Occ=0.000000D+00 E= 4.307608D-01
MO Center= -2.2D-01, -7.1D-02, 1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.220536 2 C s 14 -9.338858 1 C s
39 -5.713783 2 C s 72 -4.309178 3 C s
73 -3.311586 3 C px 10 -3.219711 1 C s
141 3.127967 9 H s 35 2.699509 2 C s
15 -2.356818 1 C px 74 -2.210926 3 C py
Vector 42 Occ=0.000000D+00 E= 4.372714D-01
MO Center= 1.7D-02, 1.7D-01, -3.8D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.052145 3 C s 43 -9.273004 2 C s
10 5.669802 1 C s 45 5.116390 2 C py
74 3.521474 3 C py 39 -3.382409 2 C s
121 -3.280150 7 H s 120 -2.676784 7 H s
100 -2.502469 5 H s 14 2.062397 1 C s
Vector 43 Occ=0.000000D+00 E= 4.523454D-01
MO Center= -9.5D-01, 3.5D-01, -2.0D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.637338 2 C s 72 -13.021252 3 C s
45 -5.379324 2 C py 17 -3.528015 1 C pz
14 -3.396512 1 C s 68 -3.354845 3 C s
74 -2.923587 3 C py 90 -2.480294 4 H s
91 -2.293047 4 H s 73 2.273162 3 C px
Vector 44 Occ=0.000000D+00 E= 4.735790D-01
MO Center= -5.4D-01, 1.6D-01, -1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.329111 2 C s 72 -8.516614 3 C s
45 -2.759250 2 C py 14 -2.613599 1 C s
73 2.495428 3 C px 111 -1.849814 6 H s
10 -1.825133 1 C s 16 -1.659663 1 C py
101 1.445556 5 H s 74 -1.285755 3 C py
Vector 45 Occ=0.000000D+00 E= 4.972496D-01
MO Center= 5.0D-01, -6.1D-01, 1.2D-01, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.412793 3 C s 43 -12.677023 2 C s
45 5.815910 2 C py 14 4.729219 1 C s
10 4.242737 1 C s 68 -3.115659 3 C s
140 -2.940838 9 H s 16 -2.758295 1 C py
121 -2.306575 7 H s 131 -2.313236 8 H s
Vector 46 Occ=0.000000D+00 E= 5.322744D-01
MO Center= 3.0D-01, -8.5D-02, -1.0D-02, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.722816 2 C s 10 -8.998521 1 C s
14 -8.789326 1 C s 72 -5.979778 3 C s
120 -2.937777 7 H s 6 2.681998 1 C s
130 2.516204 8 H s 121 -2.396821 7 H s
90 2.074174 4 H s 39 2.019884 2 C s
Vector 47 Occ=0.000000D+00 E= 5.338163D-01
MO Center= 6.0D-01, -8.2D-03, 7.8D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.789437 2 C s 14 -6.079315 1 C s
10 -5.613693 1 C s 72 -5.474351 3 C s
39 2.370337 2 C s 120 -2.230494 7 H s
130 1.788015 8 H s 6 1.741519 1 C s
100 1.450938 5 H s 13 -1.346623 1 C pz
Vector 48 Occ=0.000000D+00 E= 5.455981D-01
MO Center= 7.0D-01, -8.0D-01, 1.5D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.661863 3 C s 72 -11.711036 3 C s
43 6.312892 2 C s 39 -4.995267 2 C s
14 4.523219 1 C s 64 -4.192163 3 C s
10 3.709560 1 C s 140 -2.558806 9 H s
44 2.478661 2 C px 85 -2.333704 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.538779D-01
MO Center= -1.2D+00, 1.9D-01, -4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 14.643430 1 C s 6 -4.672034 1 C s
90 -3.257615 4 H s 24 -2.862072 1 C dxx
68 -2.691884 3 C s 39 -2.637799 2 C s
14 2.594441 1 C s 27 -2.430525 1 C dyy
110 -2.301418 6 H s 29 -2.226807 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.589606D-01
MO Center= 6.6D-01, 4.1D-01, -6.5D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.866136 2 C s 39 -10.345827 2 C s
72 -8.834873 3 C s 14 -5.043651 1 C s
68 3.031641 3 C s 120 2.831706 7 H s
131 2.807890 8 H s 73 2.716906 3 C px
10 -2.685868 1 C s 35 2.581499 2 C s
Vector 51 Occ=0.000000D+00 E= 5.706191D-01
MO Center= -7.8D-01, 4.5D-01, 1.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.830600 1 C s 68 7.840770 3 C s
44 5.324210 2 C px 72 -4.401253 3 C s
39 -3.684966 2 C s 12 3.396723 1 C py
100 -3.345185 5 H s 101 3.122003 5 H s
43 -2.819887 2 C s 10 2.358890 1 C s
Vector 52 Occ=0.000000D+00 E= 5.738234D-01
MO Center= -1.1D+00, 5.8D-02, 1.5D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.613311 2 C s 14 -5.596469 1 C s
10 -5.402174 1 C s 13 -3.297763 1 C pz
110 2.922308 6 H s 72 -2.754853 3 C s
91 2.722811 4 H s 44 -2.606588 2 C px
111 -2.516058 6 H s 15 -1.911694 1 C px
Vector 53 Occ=0.000000D+00 E= 6.002360D-01
MO Center= 5.4D-01, -2.3D-01, -2.2D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.414589 2 C s 39 -5.100223 2 C s
72 -4.433321 3 C s 14 -3.892786 1 C s
10 2.963195 1 C s 42 1.974822 2 C pz
44 -1.961894 2 C px 46 -1.767686 2 C pz
15 -1.688540 1 C px 71 -1.662281 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.042844D-01
MO Center= -1.4D-01, 1.9D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -16.279541 2 C s 39 15.058912 2 C s
10 -11.513155 1 C s 72 9.707901 3 C s
44 5.436824 2 C px 14 5.251554 1 C s
45 4.230214 2 C py 40 -3.820382 2 C px
35 -3.729625 2 C s 15 3.622726 1 C px
Vector 55 Occ=0.000000D+00 E= 6.343864D-01
MO Center= 4.7D-01, -3.7D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.092263 1 C s 39 -5.018166 2 C s
43 3.823939 2 C s 72 -3.013391 3 C s
90 -1.985777 4 H s 6 -1.642056 1 C s
13 -1.498128 1 C pz 35 1.415100 2 C s
111 -1.218583 6 H s 40 1.201348 2 C px
Vector 56 Occ=0.000000D+00 E= 6.847673D-01
MO Center= -1.4D-01, 2.3D-01, 8.0D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.403219 1 C s 43 -9.435770 2 C s
10 -7.171959 1 C s 39 4.566072 2 C s
73 4.498031 3 C px 40 -4.168717 2 C px
120 3.407386 7 H s 45 -3.263369 2 C py
11 -3.196994 1 C px 140 -3.137293 9 H s
Vector 57 Occ=0.000000D+00 E= 6.870299D-01
MO Center= 6.5D-01, -1.7D-01, 7.5D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.188831 1 C s 43 -15.895087 2 C s
44 11.345362 2 C px 73 -8.355527 3 C px
45 6.583286 2 C py 39 5.895805 2 C s
72 5.810209 3 C s 130 -5.355664 8 H s
120 -5.228962 7 H s 121 -4.913564 7 H s
Vector 58 Occ=0.000000D+00 E= 6.990713D-01
MO Center= -8.6D-02, 4.3D-03, -1.5D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.032939 1 C s 43 -9.892136 2 C s
44 4.573667 2 C px 10 -3.725094 1 C s
15 3.456412 1 C px 39 2.500103 2 C s
11 -2.393361 1 C px 40 -2.392482 2 C px
110 -2.401746 6 H s 90 -2.174018 4 H s
Vector 59 Occ=0.000000D+00 E= 7.191660D-01
MO Center= 7.6D-01, -2.2D-01, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.030777 3 C s 43 -18.350456 2 C s
68 -14.746106 3 C s 39 13.191215 2 C s
44 -6.166568 2 C px 74 6.178983 3 C py
70 -6.067605 3 C py 41 -5.851662 2 C py
45 5.393243 2 C py 40 5.183361 2 C px
Vector 60 Occ=0.000000D+00 E= 7.751858D-01
MO Center= 2.2D-01, -1.3D-01, 1.0D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.647691 2 C px 69 -3.164505 3 C px
70 -2.324899 3 C py 44 -2.198156 2 C px
43 -2.118536 2 C s 141 -2.072920 9 H s
73 2.056661 3 C px 139 2.061347 9 H s
131 1.955210 8 H s 74 1.695624 3 C py
Vector 61 Occ=0.000000D+00 E= 8.444222D-01
MO Center= -9.0D-01, 4.8D-01, -2.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.705190 3 C s 14 3.368866 1 C s
41 2.969031 2 C py 10 -2.359357 1 C s
72 -2.268799 3 C s 45 -1.687644 2 C py
43 -1.390151 2 C s 119 -1.256316 7 H s
121 1.248866 7 H s 12 -1.152797 1 C py
Vector 62 Occ=0.000000D+00 E= 8.825748D-01
MO Center= -5.7D-01, 3.1D-01, 8.7D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.144541 1 C s 72 3.481045 3 C s
14 -2.859302 1 C s 41 -2.774046 2 C py
68 -2.722358 3 C s 39 -2.203814 2 C s
6 -1.614956 1 C s 45 1.598166 2 C py
119 1.304943 7 H s 27 -1.241504 1 C dyy
Vector 63 Occ=0.000000D+00 E= 9.095045D-01
MO Center= 1.1D+00, -1.1D+00, 2.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 2.802268 3 C px 73 -2.186169 3 C px
70 2.008411 3 C py 141 1.773106 9 H s
139 -1.646894 9 H s 131 -1.519550 8 H s
129 1.492653 8 H s 40 -1.435661 2 C px
44 1.265798 2 C px 12 -1.005268 1 C py
Vector 64 Occ=0.000000D+00 E= 9.269954D-01
MO Center= -2.8D-01, 3.0D-01, -1.6D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.439555 2 C s 41 -4.712095 2 C py
68 -4.441256 3 C s 14 3.912934 1 C s
10 -3.164371 1 C s 69 2.979258 3 C px
43 -2.945419 2 C s 40 -2.328634 2 C px
11 -2.008638 1 C px 35 -1.998860 2 C s
Vector 65 Occ=0.000000D+00 E= 9.291904D-01
MO Center= -2.9D-01, 8.2D-02, 8.8D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.568918 2 C s 10 -7.144458 1 C s
14 3.620463 1 C s 40 -3.145224 2 C px
41 -2.852685 2 C py 72 -2.506637 3 C s
11 -2.477107 1 C px 68 -2.473774 3 C s
35 -2.363384 2 C s 69 2.257638 3 C px
Vector 66 Occ=0.000000D+00 E= 9.878400D-01
MO Center= 5.7D-01, -2.5D-01, 5.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.182713 1 C s 43 -1.754275 2 C s
39 1.511120 2 C s 10 -1.441879 1 C s
40 -1.296660 2 C px 28 -1.177768 1 C dyz
147 1.098925 9 H pz 71 -1.069173 3 C pz
44 0.860716 2 C px 68 0.790169 3 C s
Vector 67 Occ=0.000000D+00 E= 1.015101D+00
MO Center= 5.3D-01, -4.1D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.828143 3 C s 41 1.611920 2 C py
40 -1.573712 2 C px 72 -1.452048 3 C s
10 -1.261923 1 C s 42 -1.199177 2 C pz
137 -1.142103 8 H pz 71 1.102346 3 C pz
12 -1.086223 1 C py 99 1.017320 5 H s
Vector 68 Occ=0.000000D+00 E= 1.026736D+00
MO Center= 1.8D-01, 1.5D-02, -5.6D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.281380 3 C s 10 5.551968 1 C s
40 4.760980 2 C px 43 -4.216879 2 C s
68 -2.689612 3 C s 41 -2.225649 2 C py
45 2.106812 2 C py 99 -1.696719 5 H s
12 1.618508 1 C py 11 1.452502 1 C px
Vector 69 Occ=0.000000D+00 E= 1.083783D+00
MO Center= -3.5D-01, 3.8D-02, -1.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.988890 2 C s 68 -7.098988 3 C s
14 -5.747562 1 C s 72 -5.047137 3 C s
70 -2.620144 3 C py 45 -2.524787 2 C py
35 2.317333 2 C s 69 1.835371 3 C px
40 1.811472 2 C px 44 -1.750995 2 C px
Vector 70 Occ=0.000000D+00 E= 1.126326D+00
MO Center= -4.4D-02, 3.8D-02, 4.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.159030 1 C pz 39 -2.153713 2 C s
86 1.971933 3 C dyz 42 -1.813366 2 C pz
10 1.612192 1 C s 84 -1.102612 3 C dxz
41 1.034454 2 C py 64 1.030085 3 C s
110 -1.026524 6 H s 14 0.992649 1 C s
Vector 71 Occ=0.000000D+00 E= 1.143749D+00
MO Center= -8.3D-02, 1.1D-01, 5.4D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.226549 3 C s 43 -4.567930 2 C s
45 3.073062 2 C py 64 -2.890312 3 C s
40 2.761357 2 C px 10 2.541045 1 C s
13 2.404575 1 C pz 82 -2.192019 3 C dxx
41 -1.989213 2 C py 68 1.990654 3 C s
Vector 72 Occ=0.000000D+00 E= 1.165034D+00
MO Center= -3.9D-01, 7.5D-02, -4.1D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.773933 1 C pz 68 -2.383869 3 C s
10 -2.182731 1 C s 89 2.102439 4 H s
40 -2.002018 2 C px 64 1.967600 3 C s
72 -1.613968 3 C s 17 -1.594936 1 C pz
43 1.589168 2 C s 109 -1.479215 6 H s
Vector 73 Occ=0.000000D+00 E= 1.172703D+00
MO Center= -7.5D-01, 4.6D-02, -2.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.585516 1 C s 43 -4.554411 2 C s
12 -3.758790 1 C py 41 3.601877 2 C py
68 3.368296 3 C s 10 2.565840 1 C s
39 -2.263265 2 C s 44 2.222482 2 C px
69 -1.852251 3 C px 70 1.767383 3 C py
Vector 74 Occ=0.000000D+00 E= 1.212750D+00
MO Center= -6.3D-01, 8.4D-02, -9.0D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.804418 3 C s 10 7.366191 1 C s
72 5.119243 3 C s 43 -4.444843 2 C s
11 4.327925 1 C px 64 3.815285 3 C s
35 -2.892900 2 C s 56 -2.635964 2 C dyy
85 2.593511 3 C dyy 82 2.568504 3 C dxx
Vector 75 Occ=0.000000D+00 E= 1.241389D+00
MO Center= 1.4D-02, 1.9D-02, 1.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.874476 3 C s 10 -4.193550 1 C s
43 -3.819034 2 C s 14 3.106438 1 C s
35 -2.773509 2 C s 70 2.722423 3 C py
41 2.070302 2 C py 53 -2.035383 2 C dxx
6 1.955022 1 C s 40 -1.860022 2 C px
Vector 76 Occ=0.000000D+00 E= 1.288001D+00
MO Center= -1.5D-02, 3.5D-02, -8.7D-03, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.692002 3 C s 72 -2.227860 3 C s
26 -1.740089 1 C dxz 84 -1.501812 3 C dxz
43 1.324797 2 C s 57 1.261146 2 C dyz
28 1.205483 1 C dyz 83 -1.030302 3 C dxy
41 1.016715 2 C py 74 -0.973217 3 C py
Vector 77 Occ=0.000000D+00 E= 1.302340D+00
MO Center= 2.0D-01, -2.0D-01, 1.0D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.782102 1 C s 68 -9.813771 3 C s
72 8.494075 3 C s 43 -7.164988 2 C s
40 6.348457 2 C px 70 -4.764976 3 C py
39 4.315488 2 C s 41 -3.296168 2 C py
11 3.253529 1 C px 73 -2.262718 3 C px
Vector 78 Occ=0.000000D+00 E= 1.337011D+00
MO Center= -1.0D-01, 3.9D-01, 3.5D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.153351 1 C s 39 -7.033525 2 C s
40 4.266698 2 C px 43 3.696148 2 C s
14 -2.669120 1 C s 27 -2.613225 1 C dyy
72 -2.340220 3 C s 6 -2.271745 1 C s
11 1.789224 1 C px 35 1.790654 2 C s
Vector 79 Occ=0.000000D+00 E= 1.355210D+00
MO Center= -3.7D-01, 1.9D-01, 4.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.208649 3 C s 10 -3.251666 1 C s
72 -3.167937 3 C s 64 -2.505544 3 C s
82 -2.099853 3 C dxx 43 1.943833 2 C s
40 -1.890865 2 C px 57 -1.860064 2 C dyz
85 -1.742933 3 C dyy 87 -1.549590 3 C dzz
Vector 80 Occ=0.000000D+00 E= 1.376619D+00
MO Center= -2.7D-01, 1.5D-01, -1.2D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.565468 2 C s 72 -11.430306 3 C s
39 -10.716670 2 C s 68 9.427456 3 C s
64 -2.758920 3 C s 45 -2.708328 2 C py
41 2.677914 2 C py 70 2.357025 3 C py
35 2.270738 2 C s 10 2.113938 1 C s
Vector 81 Occ=0.000000D+00 E= 1.391773D+00
MO Center= -6.2D-01, 3.2D-01, -1.6D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.241691 2 C s 43 -5.102453 2 C s
6 -3.773603 1 C s 24 -3.706385 1 C dxx
68 -3.448762 3 C s 40 -2.851012 2 C px
27 -2.774250 1 C dyy 35 -2.636678 2 C s
56 -2.358359 2 C dyy 58 -2.319672 2 C dzz
Vector 82 Occ=0.000000D+00 E= 1.431259D+00
MO Center= 9.9D-02, 2.3D-01, -1.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.871994 2 C s 43 -7.106431 2 C s
72 5.021868 3 C s 12 2.971659 1 C py
99 -2.908906 5 H s 129 2.380390 8 H s
83 -1.950907 3 C dxy 69 1.778562 3 C px
25 -1.744365 1 C dxy 58 -1.668956 2 C dzz
Vector 83 Occ=0.000000D+00 E= 1.444612D+00
MO Center= -8.2D-01, 4.3D-01, -6.4D-03, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.183414 1 C dyz 89 -3.307509 4 H s
10 -2.991562 1 C s 109 2.666942 6 H s
13 -2.496613 1 C pz 39 2.369312 2 C s
57 -2.323477 2 C dyz 68 -1.940316 3 C s
97 -1.690638 4 H pz 111 -1.698346 6 H s
Vector 84 Occ=0.000000D+00 E= 1.456312D+00
MO Center= 4.9D-01, -5.1D-02, 8.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.435216 2 C s 43 -4.311212 2 C s
44 -4.234064 2 C px 41 -4.182530 2 C py
72 3.983988 3 C s 10 -3.629929 1 C s
69 3.357201 3 C px 74 3.215125 3 C py
68 -3.048619 3 C s 140 -2.925057 9 H s
Vector 85 Occ=0.000000D+00 E= 1.486117D+00
MO Center= 4.4D-01, -2.6D-01, 5.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.898916 3 C s 39 -9.457965 2 C s
10 9.151470 1 C s 72 -5.902460 3 C s
85 -4.450976 3 C dyy 64 -4.268192 3 C s
6 -4.152723 1 C s 35 3.922129 2 C s
29 -3.781922 1 C dzz 43 3.694575 2 C s
Vector 86 Occ=0.000000D+00 E= 1.511263D+00
MO Center= 4.0D-01, -8.4D-01, 1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.790747 1 C s 68 7.445242 3 C s
43 -5.822915 2 C s 44 5.729181 2 C px
10 4.209940 1 C s 39 -4.198166 2 C s
130 -3.825977 8 H s 73 -2.755589 3 C px
121 -2.646289 7 H s 129 -2.559300 8 H s
Vector 87 Occ=0.000000D+00 E= 1.522192D+00
MO Center= -2.9D-01, 1.7D-02, -1.4D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.010487 1 C dxz 89 -2.792893 4 H s
55 2.737274 2 C dxz 13 -1.623836 1 C pz
97 -1.585789 4 H pz 90 -1.516263 4 H s
72 -1.459803 3 C s 43 1.361508 2 C s
109 1.332358 6 H s 84 -1.315738 3 C dxz
Vector 88 Occ=0.000000D+00 E= 1.530477D+00
MO Center= 2.9D-01, 8.3D-02, 4.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.385712 2 C s 14 10.619479 1 C s
39 9.081248 2 C s 10 6.849283 1 C s
44 5.106462 2 C px 73 -4.216581 3 C px
72 4.023257 3 C s 45 3.294076 2 C py
120 -3.155897 7 H s 40 2.507888 2 C px
Vector 89 Occ=0.000000D+00 E= 1.551556D+00
MO Center= -6.1D-01, -5.3D-02, -5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.337513 1 C s 14 5.876167 1 C s
39 -4.655615 2 C s 110 -2.973741 6 H s
43 -2.828321 2 C s 90 -2.835336 4 H s
73 2.575357 3 C px 120 2.462381 7 H s
45 -2.297701 2 C py 129 2.091016 8 H s
Vector 90 Occ=0.000000D+00 E= 1.613487D+00
MO Center= -3.3D-01, 1.1D-02, -4.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.557021 2 C s 6 5.740908 1 C s
14 5.570594 1 C s 43 -5.509780 2 C s
68 -5.417534 3 C s 10 -5.326166 1 C s
27 3.897044 1 C dyy 99 -3.732212 5 H s
29 3.504799 1 C dzz 139 3.271107 9 H s
Vector 91 Occ=0.000000D+00 E= 1.689012D+00
MO Center= -3.9D-01, 2.6D-01, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.789692 1 C s 68 5.522990 3 C s
72 -4.710724 3 C s 54 4.603441 2 C dxy
6 4.271905 1 C s 10 -3.802875 1 C s
25 3.597930 1 C dxy 27 3.337707 1 C dyy
24 2.615530 1 C dxx 109 -2.562646 6 H s
Vector 92 Occ=0.000000D+00 E= 1.891580D+00
MO Center= 2.0D-01, -1.3D-01, 8.2D-03, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.654554 7 H s 56 -7.761358 2 C dyy
82 7.031657 3 C dxx 139 -6.723283 9 H s
54 -6.500253 2 C dxy 39 5.263087 2 C s
35 -4.679173 2 C s 10 -4.558580 1 C s
68 -4.319702 3 C s 64 3.304311 3 C s
Vector 93 Occ=0.000000D+00 E= 1.967883D+00
MO Center= 4.8D-01, -3.6D-02, 4.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.582599 2 C dxx 129 6.451627 8 H s
64 -6.264616 3 C s 85 -5.916201 3 C dyy
43 5.795659 2 C s 6 -5.306443 1 C s
82 -5.012361 3 C dxx 10 4.908648 1 C s
14 -4.786950 1 C s 35 4.537744 2 C s
Vector 94 Occ=0.000000D+00 E= 2.601966D+00
MO Center= -1.1D+00, 5.0D-03, -6.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.893134 6 H s 89 -2.297296 4 H s
13 -1.723137 1 C pz 39 1.494624 2 C s
68 -1.385145 3 C s 17 1.207547 1 C pz
108 -1.128456 6 H s 111 -1.037693 6 H s
88 0.916321 4 H s 139 -0.880604 9 H s
Vector 95 Occ=0.000000D+00 E= 2.665254D+00
MO Center= -1.0D+00, 7.2D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.107008 2 C s 72 -4.918102 3 C s
99 -3.893160 5 H s 14 -2.790777 1 C s
39 -2.237697 2 C s 12 2.054417 1 C py
45 -1.448676 2 C py 89 1.398417 4 H s
101 1.357983 5 H s 98 1.309376 5 H s
Vector 96 Occ=0.000000D+00 E= 2.725641D+00
MO Center= 2.6D-01, -2.4D-01, -1.8D-04, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.767228 7 H s 129 -3.659798 8 H s
10 -3.249665 1 C s 14 3.203721 1 C s
39 2.360323 2 C s 72 -2.163000 3 C s
35 -1.887084 2 C s 64 1.894801 3 C s
56 -1.704908 2 C dyy 82 1.465769 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768830D+00
MO Center= 5.2D-01, -2.1D-02, 6.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.195681 2 C pz 67 1.051284 3 C pz
14 -1.033190 1 C s 43 0.974236 2 C s
34 -0.946294 2 C pz 26 -0.856171 1 C dxz
63 -0.838887 3 C pz 99 -0.809707 5 H s
68 -0.548283 3 C s 55 -0.494542 2 C dxz
Vector 98 Occ=0.000000D+00 E= 2.833724D+00
MO Center= 1.4D+00, -3.3D-01, 1.6D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.179064 3 C s 139 4.999478 9 H s
43 -4.673241 2 C s 64 -2.499531 3 C s
45 2.322179 2 C py 119 2.155912 7 H s
85 -2.133333 3 C dyy 129 2.124404 8 H s
41 -1.942124 2 C py 145 -1.794284 9 H px
Vector 99 Occ=0.000000D+00 E= 2.885452D+00
MO Center= 5.5D-01, -3.0D-01, 1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.374476 6 H s 38 -1.221375 2 C pz
67 1.222916 3 C pz 63 -0.878675 3 C pz
34 0.843521 2 C pz 13 -0.818377 1 C pz
89 -0.787952 4 H s 43 -0.697400 2 C s
86 0.696977 3 C dyz 72 0.669062 3 C s
Vector 100 Occ=0.000000D+00 E= 2.965122D+00
MO Center= 3.0D-01, -2.3D-01, 5.5D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.518445 1 C s 43 -3.922986 2 C s
39 3.766679 2 C s 129 3.647102 8 H s
69 3.219968 3 C px 41 -2.853103 2 C py
40 -2.646198 2 C px 99 2.132814 5 H s
10 -1.997059 1 C s 72 1.821105 3 C s
Vector 101 Occ=0.000000D+00 E= 3.047774D+00
MO Center= -6.3D-01, 8.6D-02, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -4.379912 4 H s 6 4.257406 1 C s
14 -4.039903 1 C s 109 -3.982073 6 H s
99 -3.593965 5 H s 119 3.165055 7 H s
35 -2.839508 2 C s 64 2.834161 3 C s
68 -2.735134 3 C s 39 2.716874 2 C s
Vector 102 Occ=0.000000D+00 E= 3.092416D+00
MO Center= 4.9D-02, -1.1D-01, 9.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.522079 6 H s 13 -1.270025 1 C pz
6 -1.012854 1 C s 78 -0.952064 3 C dxz
51 -0.944832 2 C dyz 129 0.894254 8 H s
64 -0.852418 3 C s 119 -0.841077 7 H s
82 -0.810756 3 C dxx 14 0.796216 1 C s
Vector 103 Occ=0.000000D+00 E= 3.142696D+00
MO Center= -3.3D-01, 5.2D-02, -8.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 2.619329 7 H s 10 -2.319015 1 C s
43 -2.294233 2 C s 72 2.295240 3 C s
39 2.203953 2 C s 35 -2.032529 2 C s
89 -1.985847 4 H s 85 1.894713 3 C dyy
109 -1.586967 6 H s 64 1.556936 3 C s
Vector 104 Occ=0.000000D+00 E= 3.168156D+00
MO Center= 6.8D-01, -4.2D-01, 8.7D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.625938 4 H s 80 -1.221550 3 C dyz
119 -1.186756 7 H s 35 1.157657 2 C s
13 1.088323 1 C pz 39 -0.916978 2 C s
6 -0.881130 1 C s 53 0.879234 2 C dxx
26 -0.864992 1 C dxz 49 -0.807920 2 C dxz
Vector 105 Occ=0.000000D+00 E= 3.170415D+00
MO Center= 8.3D-02, -1.8D-03, 1.2D-03, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.732252 1 C s 53 2.139110 2 C dxx
35 1.889871 2 C s 119 -1.848622 7 H s
85 -1.646262 3 C dyy 70 -1.583494 3 C py
40 1.513130 2 C px 89 -1.277047 4 H s
64 -1.136051 3 C s 99 1.136542 5 H s
Vector 106 Occ=0.000000D+00 E= 3.194242D+00
MO Center= 3.6D-01, -3.1D-02, 3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.322632 3 C s 64 -2.542795 3 C s
119 -2.319931 7 H s 139 1.965311 9 H s
82 -1.859074 3 C dxx 10 1.638651 1 C s
69 -1.464104 3 C px 99 -1.412684 5 H s
87 -1.345065 3 C dzz 54 -1.290389 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.217651D+00
MO Center= -7.2D-01, 1.1D-01, -6.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.786716 6 H s 26 1.557977 1 C dxz
68 1.480141 3 C s 28 1.153901 1 C dyz
20 -1.057368 1 C dxz 57 -0.924784 2 C dyz
25 -0.644077 1 C dxy 51 0.622567 2 C dyz
83 -0.599078 3 C dxy 22 -0.570737 1 C dyz
Vector 108 Occ=0.000000D+00 E= 3.315869D+00
MO Center= 5.9D-02, 1.7D-01, -1.5D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.940130 2 C s 40 1.840382 2 C px
10 1.653667 1 C s 119 -1.521217 7 H s
69 -1.280834 3 C px 83 -1.135415 3 C dxy
68 1.129667 3 C s 72 1.053468 3 C s
27 -0.904423 1 C dyy 11 0.893370 1 C px
Vector 109 Occ=0.000000D+00 E= 3.379613D+00
MO Center= 4.8D-01, 1.3D-01, 3.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.489356 1 C s 39 -3.081192 2 C s
40 3.081689 2 C px 85 -2.080356 3 C dyy
72 1.797362 3 C s 129 1.695932 8 H s
83 -1.683219 3 C dxy 73 -1.648333 3 C px
53 1.631291 2 C dxx 120 -1.625805 7 H s
Vector 110 Occ=0.000000D+00 E= 3.405317D+00
MO Center= -1.2D-01, 4.5D-02, -3.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.323599 1 C s 43 -1.554742 2 C s
72 1.490888 3 C s 40 1.427896 2 C px
39 -1.155907 2 C s 14 1.065529 1 C s
49 -0.910699 2 C dxz 26 -0.878741 1 C dxz
73 -0.794654 3 C px 69 -0.784049 3 C px
Vector 111 Occ=0.000000D+00 E= 3.423121D+00
MO Center= 2.3D-01, -2.0D-01, 3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.678687 1 C s 72 5.513919 3 C s
68 -4.999307 3 C s 43 -4.254419 2 C s
40 3.391484 2 C px 11 2.837293 1 C px
6 -2.189351 1 C s 70 -1.711522 3 C py
27 -1.684714 1 C dyy 29 -1.655983 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.514136D+00
MO Center= -6.6D-01, 2.6D-01, -6.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.728291 3 C s 39 -3.030104 2 C s
41 2.721161 2 C py 139 -2.734624 9 H s
25 -2.019851 1 C dxy 64 1.684232 3 C s
72 -1.663009 3 C s 109 1.638924 6 H s
129 -1.611611 8 H s 89 1.531547 4 H s
Vector 113 Occ=0.000000D+00 E= 3.543981D+00
MO Center= -3.1D-01, 1.1D-01, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.940354 6 H s 13 1.819760 1 C pz
72 1.681187 3 C s 28 -1.672221 1 C dyz
99 -1.619703 5 H s 9 1.510429 1 C pz
89 1.314705 4 H s 129 1.302691 8 H s
43 -1.267155 2 C s 41 -1.233078 2 C py
Vector 114 Occ=0.000000D+00 E= 3.574245D+00
MO Center= -6.2D-01, 2.9D-01, -9.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.669666 1 C pz 89 2.598058 4 H s
109 -2.123955 6 H s 26 -1.914292 1 C dxz
13 1.360332 1 C pz 97 1.214901 4 H pz
68 1.107730 3 C s 5 -1.042282 1 C pz
28 -0.868020 1 C dyz 90 0.855911 4 H s
Vector 115 Occ=0.000000D+00 E= 3.592356D+00
MO Center= 2.4D-01, -2.5D-01, 3.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.162632 2 C s 43 -2.439092 2 C s
66 -2.136758 3 C py 119 -2.109504 7 H s
129 -1.870409 8 H s 35 1.772666 2 C s
68 -1.741064 3 C s 14 1.597636 1 C s
8 1.587130 1 C py 53 1.582437 2 C dxx
Vector 116 Occ=0.000000D+00 E= 3.607895D+00
MO Center= -3.2D-01, 8.8D-02, -6.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.504753 5 H s 12 -2.082112 1 C py
8 -1.991635 1 C py 28 -1.953270 1 C dyz
54 -1.925838 2 C dxy 14 1.884627 1 C s
129 -1.792289 8 H s 109 -1.643815 6 H s
44 1.598063 2 C px 56 -1.471227 2 C dyy
Vector 117 Occ=0.000000D+00 E= 3.666539D+00
MO Center= -2.2D-01, 5.6D-02, -4.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.614022 8 H s 64 4.314742 3 C s
53 -3.929089 2 C dxx 85 3.828005 3 C dyy
14 -3.751006 1 C s 119 3.322440 7 H s
43 3.295924 2 C s 39 -2.890077 2 C s
139 -2.877035 9 H s 83 2.848769 3 C dxy
Vector 118 Occ=0.000000D+00 E= 3.670377D+00
MO Center= 2.6D-01, -5.9D-02, 3.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.666082 6 H s 64 -1.506460 3 C s
139 1.356597 9 H s 82 -1.304220 3 C dxx
57 -1.279475 2 C dyz 129 1.279581 8 H s
9 -1.271243 1 C pz 89 -1.230158 4 H s
28 1.212988 1 C dyz 13 -1.030318 1 C pz
Vector 119 Occ=0.000000D+00 E= 3.719993D+00
MO Center= -5.9D-02, 1.4D-01, -7.8D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.489010 7 H s 54 -2.772162 2 C dxy
72 2.761365 3 C s 99 -2.688287 5 H s
37 -2.568966 2 C py 43 -2.288568 2 C s
139 1.856274 9 H s 25 -1.835207 1 C dxy
64 -1.658248 3 C s 8 1.468563 1 C py
Vector 120 Occ=0.000000D+00 E= 3.779428D+00
MO Center= 1.4D-01, -1.3D-01, -4.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.001137 2 C dxy 139 2.649783 9 H s
83 -2.610657 3 C dxy 68 2.561436 3 C s
70 2.325090 3 C py 39 -2.290701 2 C s
41 2.041968 2 C py 37 1.988764 2 C py
65 -1.977308 3 C px 66 1.814636 3 C py
Vector 121 Occ=0.000000D+00 E= 3.806834D+00
MO Center= -1.3D+00, 3.1D-01, -6.8D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.045779 2 C s 14 -1.366244 1 C s
72 -1.302938 3 C s 56 1.241075 2 C dyy
129 -1.168163 8 H s 83 0.980420 3 C dxy
119 -0.979934 7 H s 35 0.826890 2 C s
66 -0.658956 3 C py 104 0.640321 5 H pz
Vector 122 Occ=0.000000D+00 E= 3.837749D+00
MO Center= 3.2D-01, -1.5D-02, 5.0D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.408350 9 H s 82 -3.285420 3 C dxx
56 3.178368 2 C dyy 119 -2.828159 7 H s
6 2.142585 1 C s 14 -1.817155 1 C s
29 1.775920 1 C dzz 65 -1.620492 3 C px
89 -1.592297 4 H s 10 -1.504611 1 C s
Vector 123 Occ=0.000000D+00 E= 3.937351D+00
MO Center= 9.7D-01, -3.2D-01, 1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.699254 2 C dxz 134 0.662580 8 H pz
124 0.633214 7 H pz 144 0.601464 9 H pz
127 -0.575493 7 H pz 137 -0.577698 8 H pz
57 0.528551 2 C dyz 49 -0.483923 2 C dxz
86 -0.482041 3 C dyz 80 0.456768 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.938630D+00
MO Center= 5.9D-01, -4.4D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.317251 1 C s 43 -1.218862 2 C s
68 -1.017614 3 C s 10 1.011081 1 C s
65 -0.918242 3 C px 139 0.854166 9 H s
53 0.713832 2 C dxx 39 0.706693 2 C s
54 0.682488 2 C dxy 143 0.682406 9 H py
Vector 125 Occ=0.000000D+00 E= 3.950826D+00
MO Center= -1.1D+00, 1.5D-03, -1.6D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 0.916785 3 C s 26 0.830835 1 C dxz
9 -0.718694 1 C pz 92 -0.722045 4 H px
112 0.665896 6 H px 109 0.602581 6 H s
95 0.563618 4 H px 20 -0.534888 1 C dxz
39 -0.505586 2 C s 117 -0.500181 6 H pz
Vector 126 Occ=0.000000D+00 E= 3.993674D+00
MO Center= 1.1D+00, -1.0D+00, 2.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.880177 3 C dxz 84 -0.881807 3 C dxz
134 0.763378 8 H pz 144 -0.730366 9 H pz
137 -0.675757 8 H pz 147 0.654254 9 H pz
86 -0.644030 3 C dyz 80 0.628295 3 C dyz
72 0.287277 3 C s 43 -0.272794 2 C s
Vector 127 Occ=0.000000D+00 E= 4.017027D+00
MO Center= 7.9D-01, 2.6D-01, 6.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.852116 7 H pz 57 0.800480 2 C dyz
127 -0.791701 7 H pz 51 -0.722081 2 C dyz
43 0.716476 2 C s 72 -0.630348 3 C s
144 -0.542582 9 H pz 147 0.507815 9 H pz
42 0.475926 2 C pz 134 -0.465853 8 H pz
Vector 128 Occ=0.000000D+00 E= 4.046262D+00
MO Center= -7.2D-01, 3.1D-01, -8.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.002352 1 C s 39 -3.057337 2 C s
68 2.169862 3 C s 72 -1.878292 3 C s
119 1.436942 7 H s 36 -1.415800 2 C px
11 -1.399637 1 C px 7 -1.338185 1 C px
139 -1.296875 9 H s 110 -1.232632 6 H s
Vector 129 Occ=0.000000D+00 E= 4.076757D+00
MO Center= -7.1D-01, 1.6D-01, -1.8D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.297458 3 C s 43 3.077980 2 C s
39 -1.879214 2 C s 45 -1.442300 2 C py
83 1.160531 3 C dxy 54 1.063906 2 C dxy
6 1.040659 1 C s 82 -0.940580 3 C dxx
56 0.903003 2 C dyy 53 -0.879500 2 C dxx
Vector 130 Occ=0.000000D+00 E= 4.113881D+00
MO Center= -1.4D+00, 7.2D-01, -7.2D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.056071 1 C pz 104 0.894615 5 H pz
28 0.880577 1 C dyz 107 -0.877898 5 H pz
22 -0.581776 1 C dyz 20 0.535056 1 C dxz
9 -0.517450 1 C pz 113 0.499938 6 H py
42 -0.459171 2 C pz 26 -0.437270 1 C dxz
Vector 131 Occ=0.000000D+00 E= 4.118619D+00
MO Center= 5.3D-02, 2.5D-01, -2.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.318100 1 C s 40 2.145577 2 C px
39 -2.111570 2 C s 72 1.765405 3 C s
54 -1.428178 2 C dxy 27 -1.416192 1 C dyy
35 1.410983 2 C s 119 -1.404244 7 H s
43 -1.372048 2 C s 68 1.360545 3 C s
Vector 132 Occ=0.000000D+00 E= 4.161949D+00
MO Center= -5.1D-01, 1.6D-01, -2.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.758238 3 C dyy 129 1.748112 8 H s
53 1.671495 2 C dxx 54 -1.306669 2 C dxy
12 1.282756 1 C py 119 1.272300 7 H s
56 -1.216346 2 C dyy 83 -1.144150 3 C dxy
40 -0.978294 2 C px 64 -0.966335 3 C s
Vector 133 Occ=0.000000D+00 E= 4.231460D+00
MO Center= 8.5D-02, 5.4D-01, -2.2D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.184461 3 C s 10 -3.354873 1 C s
41 2.768509 2 C py 40 -2.388936 2 C px
72 -2.151365 3 C s 39 -1.933601 2 C s
70 1.730572 3 C py 43 1.525488 2 C s
11 -1.495404 1 C px 85 -1.212646 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.276464D+00
MO Center= -4.2D-01, -3.7D-01, -9.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.297482 2 C s 68 -4.301895 3 C s
10 -2.436237 1 C s 72 2.148958 3 C s
35 -2.048882 2 C s 119 2.036755 7 H s
43 -2.004481 2 C s 64 1.832121 3 C s
56 -1.805628 2 C dyy 82 1.717502 3 C dxx
Vector 135 Occ=0.000000D+00 E= 4.437783D+00
MO Center= -3.2D-02, -1.6D-02, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.171189 2 C s 139 2.982188 9 H s
68 -2.521423 3 C s 43 -2.419217 2 C s
14 2.334675 1 C s 82 -2.243725 3 C dxx
119 -1.917404 7 H s 129 1.671991 8 H s
54 1.558441 2 C dxy 145 -1.314920 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641287D+00
MO Center= 7.1D-01, -3.6D-01, 9.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.382639 1 C s 43 -3.687525 2 C s
68 2.491175 3 C s 129 -2.377922 8 H s
44 1.931118 2 C px 85 1.856986 3 C dyy
53 -1.841169 2 C dxx 35 -1.698550 2 C s
139 -1.684394 9 H s 6 1.452809 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903690D+00
MO Center= 7.0D-02, 3.1D-01, -3.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.038317 2 C dxx 6 -1.789497 1 C s
139 1.782277 9 H s 7 -1.641102 1 C px
14 -1.560030 1 C s 24 -1.513121 1 C dxx
10 1.420724 1 C s 36 -1.404205 2 C px
64 -1.355433 3 C s 82 -1.344429 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.060466D+00
MO Center= -1.3D+00, 7.1D-02, -2.2D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.408414 1 C pz 22 -1.065769 1 C dyz
72 -0.994223 3 C s 20 -0.976070 1 C dxz
89 0.957736 4 H s 109 -0.862989 6 H s
94 0.817742 4 H pz 43 0.781971 2 C s
44 0.616105 2 C px 114 0.615118 6 H pz
Vector 139 Occ=0.000000D+00 E= 5.081814D+00
MO Center= 1.5D-01, -4.8D-01, 1.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.755915 2 C s 72 -1.905846 3 C s
73 1.781538 3 C px 119 1.651952 7 H s
44 -1.558735 2 C px 14 -1.481297 1 C s
45 -1.254625 2 C py 66 -1.179840 3 C py
130 1.171775 8 H s 56 -1.021097 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.135390D+00
MO Center= -7.5D-01, 3.3D-01, 3.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.242734 2 C dxy 8 1.429477 1 C py
72 -1.332855 3 C s 44 1.158977 2 C px
66 1.148831 3 C py 43 1.076309 2 C s
99 -0.965831 5 H s 74 -0.881308 3 C py
103 0.862319 5 H py 119 -0.832718 7 H s
Vector 141 Occ=0.000000D+00 E= 5.191650D+00
MO Center= 9.0D-01, -9.6D-03, 9.6D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.409399 2 C py 43 -2.157259 2 C s
66 2.132005 3 C py 83 -1.952294 3 C dxy
65 -1.825186 3 C px 54 1.518290 2 C dxy
35 -1.456840 2 C s 39 1.384273 2 C s
72 1.357328 3 C s 48 1.255880 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651230D+00
MO Center= 6.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.325137 3 C s 39 4.636979 2 C s
35 4.476904 2 C s 43 -4.319066 2 C s
68 3.383779 3 C s 14 2.850104 1 C s
76 -2.280747 3 C dxx 79 -2.256496 3 C dyy
81 -2.261654 3 C dzz 47 -2.230602 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.814303D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.4D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.115972 1 C s 6 6.565898 1 C s
21 -3.149625 1 C dyy 23 -3.158742 1 C dzz
18 -3.119322 1 C dxx 43 -2.680810 2 C s
27 -2.529426 1 C dyy 29 -2.430017 1 C dzz
24 -2.409657 1 C dxx 14 1.824386 1 C s
Vector 144 Occ=0.000000D+00 E= 8.954123D+00
MO Center= 6.1D-01, -1.5D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.865656 2 C s 68 -5.902357 3 C s
35 4.360053 2 C s 64 -4.282983 3 C s
72 3.281331 3 C s 43 -3.166822 2 C s
10 -2.658593 1 C s 50 -2.301231 2 C dyy
52 -2.289834 2 C dzz 47 -2.255640 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463298D+01
MO Center= 6.7D-01, -2.3D-01, 8.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.121288 2 C s 43 -5.142585 2 C s
64 4.918020 3 C s 68 4.502141 3 C s
35 3.563736 2 C s 14 3.417760 1 C s
60 -3.252286 3 C s 31 -2.925044 2 C s
53 -2.046537 2 C dxx 56 -2.024802 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.532547D+01
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.661921 1 C s 6 5.819236 1 C s
2 -4.466494 1 C s 27 -2.828664 1 C dyy
23 -2.740887 1 C dzz 21 -2.722777 1 C dyy
18 -2.690329 1 C dxx 24 -2.669449 1 C dxx
29 -2.609091 1 C dzz 1 2.508259 1 C s
Vector 147 Occ=0.000000D+00 E= 3.564405D+01
MO Center= 6.5D-01, -1.5D-01, 7.5D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.352260 2 C s 68 -6.998152 3 C s
43 -4.746205 2 C s 72 4.440844 3 C s
35 4.167829 2 C s 64 -3.796210 3 C s
31 -3.402784 2 C s 60 3.070415 3 C s
53 -2.426173 2 C dxx 58 -2.339437 2 C dzz
center of mass
--------------
x = 0.05156829 y = -0.00355864 z = 0.00551426
moments of inertia (a.u.)
------------------
69.570117754557 59.693513549170 -19.436513289382
59.693513549170 165.245945262648 9.939507956218
-19.436513289382 9.939507956218 218.282662193929
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.143685 -0.071843 -0.071843 -0.000000
1 0 1 0 0.068535 0.034268 0.034268 0.000000
1 0 0 1 -0.023889 -0.011945 -0.011945 0.000000
2 2 0 0 -14.640036 -58.029827 -58.029827 101.419617
2 1 1 0 0.051504 17.844958 17.844958 -35.638412
2 1 0 1 0.194846 -6.012296 -6.012296 12.219438
2 0 2 0 -14.254940 -28.855385 -28.855385 43.455830
2 0 1 1 -0.155523 3.062063 3.062063 -6.279648
2 0 0 2 -16.337026 -11.791750 -11.791750 7.246474
Task times cpu: 17.6s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17396308 0.38085313 -0.14322396
2 C 6.0000 0.31644192 0.35089213 0.00597804
3 C 6.0000 1.05028792 -0.74525088 0.15757904
4 H 1.0000 -1.47683608 0.08209813 -1.14934796
5 H 1.0000 -1.55960408 1.39178913 0.01214404
6 H 1.0000 -1.66105408 -0.28136788 0.57210204
7 H 1.0000 0.81591892 1.31507013 -0.00483896
8 H 1.0000 0.60050492 -1.73063488 0.17688004
9 H 1.0000 2.12446992 -0.69592088 0.27106204
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8539202808
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22838
12 Bend 2 1 5 110.81267
13 Bend 2 1 6 111.53986
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62064
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12106
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -76.58221
24 Torsion 3 2 1 5 164.99782
25 Torsion 3 2 1 6 44.48322
26 Torsion 4 1 2 7 103.97582
27 Torsion 5 1 2 7 -14.44415
28 Torsion 6 1 2 7 -134.95875
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17396308 0.38085313 -0.14322396
C 0.31644192 0.35089213 0.00597804
C 1.05028792 -0.74525088 0.15757904
H -1.47683608 0.08209813 -1.14934796
H -1.55960408 1.39178913 0.01214404
H -1.66105408 -0.28136788 0.57210204
H 0.81591892 1.31507013 -0.00483896
H 0.60050492 -1.73063488 0.17688004
H 2.12446992 -0.69592088 0.27106204
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1119.9
Time prior to 1st pass: 1119.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9487488183 -1.89D+02 4.16D-04 8.12D-03 1124.2
d= 0,ls=0.0,diis 2 -117.9502862746 -1.54D-03 5.85D-05 5.51D-05 1128.3
d= 0,ls=0.0,diis 3 -117.9503025341 -1.63D-05 1.16D-05 1.56D-06 1132.6
d= 0,ls=0.0,diis 4 -117.9503023578 1.76D-07 5.73D-06 3.23D-06 1136.7
Total DFT energy = -117.950302357811
One electron energy = -297.130291363963
Coulomb energy = 126.836046919615
Exchange-Corr. energy = -18.509978194278
Nuclear repulsion energy = 70.853920280813
Numeric. integr. density = 24.000001169823
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017833D+01
MO Center= 3.2D-01, 3.5D-01, 6.1D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564824 2 C s 31 0.452876 2 C s
39 0.069283 2 C s 43 -0.048227 2 C s
35 0.029985 2 C s 72 0.025140 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016865D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452967 1 C s
10 0.058920 1 C s 6 0.035168 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016254D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564844 3 C s 60 0.452940 3 C s
68 0.058518 3 C s 64 0.036543 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907218D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343810 2 C s 64 0.256539 3 C s
6 0.254078 1 C s 39 0.137398 2 C s
31 -0.128645 2 C s 68 0.097395 3 C s
60 -0.096666 3 C s 2 -0.093504 1 C s
30 -0.086633 2 C s 10 0.082939 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895390D-01
MO Center= -2.6D-01, 6.6D-03, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340854 1 C s 64 -0.307987 3 C s
10 0.149945 1 C s 2 -0.126010 1 C s
68 -0.115412 3 C s 36 -0.111700 2 C px
60 0.110602 3 C s 99 0.087119 5 H s
1 -0.084076 1 C s 32 -0.080029 2 C px
Vector 6 Occ=2.000000D+00 E=-5.571270D-01
MO Center= 3.8D-01, -7.5D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301396 2 C s 64 -0.233108 3 C s
119 0.138421 7 H s 39 0.133804 2 C s
6 -0.130245 1 C s 129 -0.116400 8 H s
66 0.115426 3 C py 118 0.114326 7 H s
68 -0.109310 3 C s 31 -0.101795 2 C s
Vector 7 Occ=2.000000D+00 E=-4.706526D-01
MO Center= 4.7D-01, -6.0D-03, 7.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205413 3 C px 139 0.173310 9 H s
37 0.161825 2 C py 61 0.151468 3 C px
138 0.125093 9 H s 8 0.122860 1 C py
119 0.121910 7 H s 33 0.119399 2 C py
99 0.118707 5 H s 69 0.096777 3 C px
Vector 8 Occ=2.000000D+00 E=-4.278277D-01
MO Center= 1.0D-02, -3.4D-01, 4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224093 3 C py 129 -0.183011 8 H s
36 0.171887 2 C px 62 0.164623 3 C py
7 -0.156783 1 C px 128 -0.125620 8 H s
32 0.120727 2 C px 37 -0.119663 2 C py
8 -0.115975 1 C py 70 0.114113 3 C py
Vector 9 Occ=2.000000D+00 E=-4.186638D-01
MO Center= -1.1D+00, 2.1D-01, -2.7D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275538 1 C pz 89 -0.216331 4 H s
5 0.196890 1 C pz 13 0.167584 1 C pz
109 0.164760 6 H s 88 -0.152683 4 H s
108 0.114870 6 H s 38 0.105736 2 C pz
90 -0.091451 4 H s 110 0.071311 6 H s
Vector 10 Occ=2.000000D+00 E=-3.757496D-01
MO Center= -5.1D-01, 3.5D-01, 2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.221491 1 C py 99 0.213023 5 H s
4 0.158199 1 C py 65 -0.158288 3 C px
98 0.153225 5 H s 12 0.149290 1 C py
139 -0.122745 9 H s 37 -0.121517 2 C py
61 -0.116036 3 C px 100 0.114322 5 H s
Vector 11 Occ=2.000000D+00 E=-3.480388D-01
MO Center= 3.0D-01, 1.3D-03, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.184597 7 H s 7 0.170998 1 C px
36 -0.163378 2 C px 129 -0.143085 8 H s
37 -0.134221 2 C py 118 -0.133563 7 H s
139 0.132370 9 H s 3 0.118046 1 C px
66 0.114507 3 C py 32 -0.112410 2 C px
Vector 12 Occ=2.000000D+00 E=-2.616872D-01
MO Center= 5.3D-01, -2.1D-01, 4.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274915 3 C pz 38 0.253258 2 C pz
71 0.235031 3 C pz 42 0.214328 2 C pz
63 0.183030 3 C pz 34 0.167770 2 C pz
89 0.100908 4 H s 90 0.088314 4 H s
9 -0.084330 1 C pz 88 0.067393 4 H s
Vector 13 Occ=0.000000D+00 E=-5.987617D-03
MO Center= 4.3D-01, -3.6D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 -0.731968 6 H s 91 0.711448 4 H s
75 -0.687529 3 C pz 46 0.639217 2 C pz
72 0.510454 3 C s 42 0.388046 2 C pz
43 -0.358613 2 C s 71 -0.347481 3 C pz
45 0.292686 2 C py 38 0.261091 2 C pz
Vector 14 Occ=0.000000D+00 E=-4.531559D-03
MO Center= -6.0D-01, 4.7D-01, -1.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.815907 1 C s 43 -3.763794 2 C s
72 2.636090 3 C s 44 1.681828 2 C px
121 -1.448186 7 H s 45 1.123023 2 C py
131 -1.103728 8 H s 101 -1.074239 5 H s
91 -0.995547 4 H s 111 -0.923957 6 H s
Vector 15 Occ=0.000000D+00 E= 1.522500D-02
MO Center= 4.8D-01, 4.7D-01, 4.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.345812 1 C s 121 2.607060 7 H s
72 -2.389595 3 C s 141 1.610690 9 H s
43 -1.394604 2 C s 45 -1.387635 2 C py
111 -1.302624 6 H s 91 -1.106522 4 H s
101 -0.596743 5 H s 131 -0.589252 8 H s
Vector 16 Occ=0.000000D+00 E= 1.720300D-02
MO Center= 4.5D-01, -6.5D-01, 2.0D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 -2.288242 8 H s 72 2.265100 3 C s
101 1.771283 5 H s 43 -1.640886 2 C s
141 -1.513327 9 H s 121 1.189583 7 H s
74 -0.570205 3 C py 15 0.525467 1 C px
16 -0.490299 1 C py 45 -0.396405 2 C py
Vector 17 Occ=0.000000D+00 E= 3.832831D-02
MO Center= -1.3D+00, 1.1D-01, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.404090 2 C s 72 -4.651896 3 C s
91 -3.987755 4 H s 111 2.138816 6 H s
101 2.038348 5 H s 73 1.508263 3 C px
17 -1.497269 1 C pz 14 -1.350316 1 C s
45 -1.353979 2 C py 131 0.839573 8 H s
Vector 18 Occ=0.000000D+00 E= 4.560874D-02
MO Center= 8.8D-01, -3.8D-01, 1.0D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.050292 9 H s 43 5.631556 2 C s
131 -5.082708 8 H s 121 -4.833500 7 H s
73 -3.576742 3 C px 44 3.449236 2 C px
74 -3.127010 3 C py 72 -3.059910 3 C s
45 1.759696 2 C py 101 1.250050 5 H s
Vector 19 Occ=0.000000D+00 E= 5.208156D-02
MO Center= -9.5D-01, -3.3D-02, 6.7D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.373923 2 C s 72 -4.536077 3 C s
101 4.231118 5 H s 111 -3.779243 6 H s
131 3.198653 8 H s 14 -2.377844 1 C s
73 2.050716 3 C px 16 -1.776728 1 C py
141 -1.432625 9 H s 44 -1.084763 2 C px
Vector 20 Occ=0.000000D+00 E= 7.936379D-02
MO Center= -8.7D-01, -1.3D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.598643 3 C s 43 -5.108046 2 C s
45 3.234535 2 C py 14 -2.739025 1 C s
44 -2.445636 2 C px 74 2.285710 3 C py
15 -2.245268 1 C px 16 -2.192783 1 C py
91 -1.930518 4 H s 131 1.529771 8 H s
Vector 21 Occ=0.000000D+00 E= 8.773646D-02
MO Center= 4.7D-01, -2.4D-01, -1.0D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.376323 2 C s 72 -5.010320 3 C s
14 -2.517846 1 C s 45 -2.439745 2 C py
111 2.359114 6 H s 16 1.505645 1 C py
91 -1.435253 4 H s 121 1.332302 7 H s
73 1.240986 3 C px 74 -1.107185 3 C py
Vector 22 Occ=0.000000D+00 E= 9.086011D-02
MO Center= 7.5D-02, -1.5D-02, -1.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 27.699153 2 C s 72 -17.286177 3 C s
14 -16.568011 1 C s 45 -8.054972 2 C py
121 7.110151 7 H s 73 6.029223 3 C px
44 -5.346137 2 C px 15 -5.173825 1 C px
141 -3.773254 9 H s 131 2.981388 8 H s
Vector 23 Occ=0.000000D+00 E= 1.082415D-01
MO Center= -3.8D-01, 8.1D-01, -4.3D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.160747 2 C s 14 -7.147975 1 C s
72 -5.719833 3 C s 111 -3.652039 6 H s
45 -3.078963 2 C py 91 2.838445 4 H s
17 2.697913 1 C pz 15 -2.335556 1 C px
131 2.313214 8 H s 73 2.076408 3 C px
Vector 24 Occ=0.000000D+00 E= 1.149353D-01
MO Center= 6.4D-02, 3.0D-01, 5.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.012967 1 C s 72 -6.069333 3 C s
44 5.461170 2 C px 43 -4.316293 2 C s
45 -3.464758 2 C py 16 2.864339 1 C py
111 2.008867 6 H s 73 -1.934209 3 C px
15 1.679519 1 C px 68 -1.308929 3 C s
Vector 25 Occ=0.000000D+00 E= 1.234371D-01
MO Center= -8.9D-01, 4.6D-01, -8.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.645599 1 C s 101 -3.583132 5 H s
111 -2.790646 6 H s 44 2.724067 2 C px
141 -2.639672 9 H s 91 -2.381765 4 H s
72 2.232012 3 C s 39 -1.340406 2 C s
68 -1.274879 3 C s 15 -1.223514 1 C px
Vector 26 Occ=0.000000D+00 E= 1.368937D-01
MO Center= 3.8D-01, 6.3D-01, 7.2D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.502025 1 C s 72 -7.847986 3 C s
121 6.145624 7 H s 45 -4.956732 2 C py
43 -3.297662 2 C s 111 -2.762737 6 H s
141 2.017828 9 H s 74 -1.943417 3 C py
131 -1.701382 8 H s 91 -1.661528 4 H s
Vector 27 Occ=0.000000D+00 E= 1.391161D-01
MO Center= 4.0D-01, -1.9D-01, -5.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.773532 1 C s 44 9.048895 2 C px
72 -8.498244 3 C s 74 -5.216628 3 C py
15 4.613074 1 C px 17 4.242472 1 C pz
131 -3.832280 8 H s 91 3.444412 4 H s
43 -2.549250 2 C s 46 -2.488011 2 C pz
Vector 28 Occ=0.000000D+00 E= 1.405066D-01
MO Center= 2.6D-01, -2.7D-01, 2.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.647599 1 C s 72 -14.029455 3 C s
44 7.392762 2 C px 141 4.099355 9 H s
101 -4.047383 5 H s 43 -3.924820 2 C s
16 2.800870 1 C py 91 2.784882 4 H s
15 2.713756 1 C px 17 2.496996 1 C pz
Vector 29 Occ=0.000000D+00 E= 1.446224D-01
MO Center= 5.3D-01, -6.9D-01, 4.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.064782 1 C s 72 -20.703846 3 C s
44 15.923445 2 C px 74 -9.943393 3 C py
15 7.934449 1 C px 131 -7.075191 8 H s
45 -5.653464 2 C py 111 4.879668 6 H s
46 4.658076 2 C pz 16 2.600733 1 C py
Vector 30 Occ=0.000000D+00 E= 1.589908D-01
MO Center= 9.6D-01, -5.5D-01, 9.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
73 11.013429 3 C px 141 -10.079420 9 H s
72 -9.854879 3 C s 131 8.841442 8 H s
14 8.648282 1 C s 45 -7.892440 2 C py
121 6.824447 7 H s 74 4.135043 3 C py
44 -3.201544 2 C px 15 3.004679 1 C px
Vector 31 Occ=0.000000D+00 E= 1.690972D-01
MO Center= -6.6D-02, 1.6D-01, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.104229 2 C s 72 -34.466574 3 C s
44 7.656044 2 C px 74 -7.494205 3 C py
101 5.906899 5 H s 45 -4.802799 2 C py
91 -4.660548 4 H s 121 -4.557884 7 H s
73 3.918249 3 C px 16 -2.929522 1 C py
Vector 32 Occ=0.000000D+00 E= 1.841945D-01
MO Center= -1.1D+00, 1.5D-01, 2.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.876237 3 C s 43 -14.573995 2 C s
45 8.177519 2 C py 74 4.871026 3 C py
111 -4.576524 6 H s 121 -4.297284 7 H s
44 -2.758016 2 C px 91 2.333830 4 H s
131 2.261910 8 H s 110 2.070959 6 H s
Vector 33 Occ=0.000000D+00 E= 2.029036D-01
MO Center= -2.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 30.773236 3 C s 43 -20.923397 2 C s
45 10.321562 2 C py 44 -8.648451 2 C px
74 7.759912 3 C py 14 -7.505142 1 C s
73 -3.801687 3 C px 15 -2.967358 1 C px
68 -2.893299 3 C s 101 -2.606740 5 H s
Vector 34 Occ=0.000000D+00 E= 2.148596D-01
MO Center= 7.0D-01, -1.9D-01, 5.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 54.789329 2 C s 14 -33.198348 1 C s
72 -32.202181 3 C s 45 -10.691257 2 C py
44 -10.023583 2 C px 15 -9.172995 1 C px
121 5.244278 7 H s 73 4.440263 3 C px
39 -3.612294 2 C s 140 3.596167 9 H s
Vector 35 Occ=0.000000D+00 E= 2.207448D-01
MO Center= -2.6D-01, 4.1D-01, -2.2D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.380123 2 C s 72 -22.852448 3 C s
73 7.927910 3 C px 45 -5.261876 2 C py
141 -3.772822 9 H s 74 -2.718125 3 C py
120 -2.639691 7 H s 90 -2.545334 4 H s
100 2.398520 5 H s 131 2.292725 8 H s
Vector 36 Occ=0.000000D+00 E= 2.569005D-01
MO Center= -5.0D-01, 1.6D-01, -1.5D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.764297 1 C s 44 16.015790 2 C px
43 -14.934682 2 C s 15 8.095526 1 C px
72 -6.998076 3 C s 74 -6.361925 3 C py
121 -6.163807 7 H s 73 -5.858015 3 C px
131 -5.788461 8 H s 141 4.864954 9 H s
Vector 37 Occ=0.000000D+00 E= 2.957518D-01
MO Center= -9.7D-01, 3.8D-01, -6.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.170686 1 C s 43 -15.608674 2 C s
10 7.893906 1 C s 73 6.526520 3 C px
45 -6.083615 2 C py 121 5.985663 7 H s
39 -5.922231 2 C s 141 -5.245585 9 H s
90 -5.112221 4 H s 110 -4.812741 6 H s
Vector 38 Occ=0.000000D+00 E= 3.463173D-01
MO Center= 2.6D-01, -1.4D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.590626 1 C s 44 14.504565 2 C px
43 -13.304658 2 C s 73 -11.551684 3 C px
45 7.887505 2 C py 131 -7.764189 8 H s
74 -7.336145 3 C py 141 6.740504 9 H s
121 -6.472240 7 H s 10 6.045990 1 C s
Vector 39 Occ=0.000000D+00 E= 3.588148D-01
MO Center= 4.1D-01, -5.6D-01, 1.1D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.592620 3 C s 68 -9.212943 3 C s
43 -8.542906 2 C s 39 7.918041 2 C s
44 -5.881115 2 C px 14 -4.893873 1 C s
74 4.809129 3 C py 41 -4.416835 2 C py
70 -4.010293 3 C py 45 3.935376 2 C py
Vector 40 Occ=0.000000D+00 E= 4.133787D-01
MO Center= 1.2D-01, 3.1D-01, 7.4D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.340719 2 C s 72 -11.166298 3 C s
45 -6.842014 2 C py 68 -6.077297 3 C s
73 3.975601 3 C px 121 3.461548 7 H s
141 -2.618238 9 H s 64 2.582559 3 C s
110 -2.118123 6 H s 10 1.941032 1 C s
Vector 41 Occ=0.000000D+00 E= 4.300699D-01
MO Center= -2.2D-01, -2.3D-02, 1.2D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.728026 2 C s 14 -9.285721 1 C s
39 -5.543479 2 C s 73 -3.941876 3 C px
10 -3.715913 1 C s 141 3.588033 9 H s
72 -3.047164 3 C s 35 2.627249 2 C s
130 -2.387406 8 H s 74 -2.312476 3 C py
Vector 42 Occ=0.000000D+00 E= 4.369237D-01
MO Center= 6.9D-02, 1.7D-01, -2.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.408891 3 C s 43 -8.703109 2 C s
10 5.676954 1 C s 45 4.836278 2 C py
74 3.535982 3 C py 39 -3.436158 2 C s
121 -3.149494 7 H s 120 -2.674718 7 H s
100 -2.524013 5 H s 14 2.501458 1 C s
Vector 43 Occ=0.000000D+00 E= 4.557267D-01
MO Center= -1.0D+00, 4.1D-01, -1.9D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.430720 2 C s 72 -11.128555 3 C s
45 -4.913055 2 C py 17 -3.739956 1 C pz
68 -3.664316 3 C s 74 -2.876132 3 C py
111 2.483384 6 H s 90 -2.413844 4 H s
91 -2.357257 4 H s 14 -2.111790 1 C s
Vector 44 Occ=0.000000D+00 E= 4.772626D-01
MO Center= -4.4D-01, 6.0D-02, -2.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.761540 2 C s 72 -9.267285 3 C s
73 3.170006 3 C px 45 -2.817903 2 C py
14 -2.750965 1 C s 16 -2.271311 1 C py
101 1.957876 5 H s 10 -1.739141 1 C s
74 -1.713950 3 C py 39 -1.648976 2 C s
Vector 45 Occ=0.000000D+00 E= 4.976883D-01
MO Center= 4.6D-01, -5.3D-01, 1.4D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.137197 3 C s 43 -15.135932 2 C s
45 6.610433 2 C py 14 5.090267 1 C s
10 4.936039 1 C s 140 -2.902286 9 H s
121 -2.635499 7 H s 16 -2.511023 1 C py
131 -2.235506 8 H s 68 -2.144845 3 C s
Vector 46 Occ=0.000000D+00 E= 5.296137D-01
MO Center= 1.5D-01, -8.7D-02, -5.2D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.969149 2 C s 10 -11.040921 1 C s
14 -9.168382 1 C s 72 -5.866535 3 C s
120 -3.406211 7 H s 6 3.336806 1 C s
39 3.175623 2 C s 130 2.872284 8 H s
121 -2.378591 7 H s 90 2.177524 4 H s
Vector 47 Occ=0.000000D+00 E= 5.328971D-01
MO Center= 6.6D-01, 4.7D-02, 7.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.583963 2 C s 72 -4.168084 3 C s
14 -2.912975 1 C s 10 -2.556152 1 C s
39 1.753401 2 C s 13 -1.615962 1 C pz
120 -1.313648 7 H s 100 1.195054 5 H s
42 0.989341 2 C pz 73 0.937047 3 C px
Vector 48 Occ=0.000000D+00 E= 5.435386D-01
MO Center= 5.7D-01, -8.0D-01, 1.2D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.055913 3 C s 68 11.715763 3 C s
43 6.702251 2 C s 39 -6.157663 2 C s
10 5.309210 1 C s 14 4.274371 1 C s
64 -4.231277 3 C s 44 2.641175 2 C px
35 2.530585 2 C s 85 -2.349441 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.519579D-01
MO Center= -9.1D-01, 2.3D-01, -3.7D-01, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.148381 1 C s 6 -4.206834 1 C s
68 -3.503542 3 C s 90 -2.883479 4 H s
39 -2.698169 2 C s 24 -2.599119 1 C dxx
100 -2.243023 5 H s 140 2.178643 9 H s
27 -2.140557 1 C dyy 29 -2.015635 1 C dzz
Vector 50 Occ=0.000000D+00 E= 5.592632D-01
MO Center= 5.9D-01, 4.1D-01, -1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.470541 2 C s 39 -9.596963 2 C s
72 -7.833477 3 C s 14 -5.847405 1 C s
10 -3.312003 1 C s 120 2.801149 7 H s
131 2.695945 8 H s 73 2.644346 3 C px
35 2.336902 2 C s 69 -2.099425 3 C px
Vector 51 Occ=0.000000D+00 E= 5.701411D-01
MO Center= -7.1D-01, 4.4D-01, 1.6D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.777389 1 C s 68 8.125303 3 C s
44 5.515680 2 C px 72 -5.227779 3 C s
39 -3.688227 2 C s 12 3.456684 1 C py
100 -3.351208 5 H s 101 3.234866 5 H s
121 -2.391820 7 H s 15 2.273783 1 C px
Vector 52 Occ=0.000000D+00 E= 5.749651D-01
MO Center= -1.1D+00, -6.9D-02, 2.1D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.713288 2 C s 10 -5.903229 1 C s
72 -4.828776 3 C s 14 -4.723621 1 C s
13 -3.321480 1 C pz 110 3.277862 6 H s
111 -2.791517 6 H s 91 2.504129 4 H s
131 1.922633 8 H s 45 -1.864056 2 C py
Vector 53 Occ=0.000000D+00 E= 6.000329D-01
MO Center= 2.7D-01, -1.6D-01, -3.9D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.628794 2 C s 39 -9.050765 2 C s
72 -7.385185 3 C s 14 -5.994409 1 C s
10 5.406541 1 C s 44 -3.460678 2 C px
15 -2.752985 1 C px 45 -2.505953 2 C py
11 2.325064 1 C px 35 2.207705 2 C s
Vector 54 Occ=0.000000D+00 E= 6.031739D-01
MO Center= 9.4D-02, 1.3D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -13.300871 2 C s 39 12.369924 2 C s
10 -9.070295 1 C s 72 8.109461 3 C s
44 4.591574 2 C px 14 4.185008 1 C s
45 3.685468 2 C py 40 -3.171459 2 C px
15 3.030224 1 C px 35 -3.023612 2 C s
Vector 55 Occ=0.000000D+00 E= 6.379767D-01
MO Center= 4.4D-01, -3.4D-01, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.037322 1 C s 39 -5.568422 2 C s
43 4.217288 2 C s 72 -3.459893 3 C s
90 -2.243524 4 H s 6 -1.932633 1 C s
35 1.604258 2 C s 13 -1.460769 1 C pz
40 1.341707 2 C px 11 1.222563 1 C px
Vector 56 Occ=0.000000D+00 E= 6.825156D-01
MO Center= -1.8D-01, 2.4D-01, 9.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.852374 1 C s 43 -11.366802 2 C s
10 -6.460328 1 C s 39 6.009157 2 C s
40 -2.855365 2 C px 15 2.648678 1 C px
11 -2.454285 1 C px 90 -2.117375 4 H s
44 1.813381 2 C px 69 1.767194 3 C px
Vector 57 Occ=0.000000D+00 E= 6.868269D-01
MO Center= 9.5D-01, -2.7D-01, 1.1D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.679435 1 C s 43 -11.643203 2 C s
44 10.787627 2 C px 73 -9.428569 3 C px
45 7.469973 2 C py 120 -6.089004 7 H s
72 6.054871 3 C s 130 -5.918236 8 H s
121 -5.506262 7 H s 141 4.940705 9 H s
Vector 58 Occ=0.000000D+00 E= 6.995563D-01
MO Center= -3.5D-01, 6.0D-02, -1.8D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.922382 1 C s 43 -11.808340 2 C s
44 5.693151 2 C px 10 -4.876383 1 C s
15 4.181312 1 C px 39 3.347519 2 C s
11 -2.901875 1 C px 40 -2.916283 2 C px
110 -2.760979 6 H s 90 -2.602286 4 H s
Vector 59 Occ=0.000000D+00 E= 7.199976D-01
MO Center= 7.6D-01, -2.1D-01, 1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.949385 3 C s 43 -18.694130 2 C s
68 -14.849494 3 C s 39 13.527552 2 C s
74 6.185768 3 C py 70 -6.093170 3 C py
44 -6.052911 2 C px 41 -5.995613 2 C py
45 5.429515 2 C py 40 5.134348 2 C px
Vector 60 Occ=0.000000D+00 E= 7.759935D-01
MO Center= 2.1D-01, -1.4D-01, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.555768 2 C px 69 -3.215686 3 C px
44 -2.232970 2 C px 70 -2.169746 3 C py
73 2.173615 3 C px 141 -2.101548 9 H s
139 2.017108 9 H s 131 1.993741 8 H s
121 1.688757 7 H s 74 1.636781 3 C py
Vector 61 Occ=0.000000D+00 E= 8.361895D-01
MO Center= -7.2D-01, 5.2D-01, -1.6D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.570175 1 C s 68 4.242439 3 C s
41 3.414908 2 C py 10 -2.616436 1 C s
72 -2.580226 3 C s 43 -2.153104 2 C s
45 -2.021589 2 C py 121 1.503171 7 H s
119 -1.491398 7 H s 12 -1.404662 1 C py
Vector 62 Occ=0.000000D+00 E= 8.816390D-01
MO Center= -6.8D-01, 2.2D-01, 2.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.167246 1 C s 72 2.866622 3 C s
14 -2.750537 1 C s 39 -2.728355 2 C s
41 -1.997482 2 C py 68 -1.720721 3 C s
6 -1.329493 1 C s 45 1.205353 2 C py
69 1.204337 3 C px 119 1.064124 7 H s
Vector 63 Occ=0.000000D+00 E= 9.123053D-01
MO Center= 1.1D+00, -1.1D+00, 2.3D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.073632 3 C px 73 -2.019527 3 C px
70 1.970905 3 C py 139 -1.741513 9 H s
141 1.720582 9 H s 40 -1.666416 2 C px
131 -1.515243 8 H s 129 1.506250 8 H s
44 1.458357 2 C px 10 -1.271738 1 C s
Vector 64 Occ=0.000000D+00 E= 9.309365D-01
MO Center= -2.5D-01, 1.1D-01, -7.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.940348 2 C s 10 -6.983461 1 C s
41 -5.199131 2 C py 14 5.073157 1 C s
68 -4.581371 3 C s 40 -3.887519 2 C px
69 3.421071 3 C px 11 -3.149519 1 C px
43 -3.012461 2 C s 35 -2.824520 2 C s
Vector 65 Occ=0.000000D+00 E= 9.349802D-01
MO Center= -2.9D-01, 2.9D-01, -6.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.502147 1 C s 39 -2.650440 2 C s
72 2.067789 3 C s 40 1.319604 2 C px
6 -1.261220 1 C s 42 -1.056098 2 C pz
68 -0.991236 3 C s 27 -0.972676 1 C dyy
45 0.956260 2 C py 41 -0.884570 2 C py
Vector 66 Occ=0.000000D+00 E= 9.854301D-01
MO Center= 4.7D-01, -1.3D-01, 2.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.095956 1 C s 43 -2.427584 2 C s
10 -1.917865 1 C s 40 -1.888799 2 C px
39 1.831680 2 C s 68 1.283602 3 C s
44 1.223359 2 C px 28 -1.110959 1 C dyz
11 -1.050452 1 C px 147 1.026830 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.013210D+00
MO Center= 5.9D-01, -5.0D-01, 1.5D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.957962 2 C s 68 -1.901157 3 C s
41 -1.888616 2 C py 42 1.220731 2 C pz
12 1.193485 1 C py 71 -1.198414 3 C pz
137 1.160445 8 H pz 40 1.061408 2 C px
99 -0.973782 5 H s 72 0.953855 3 C s
Vector 68 Occ=0.000000D+00 E= 1.028248D+00
MO Center= 1.5D-01, 8.5D-03, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.281631 3 C s 10 4.844574 1 C s
43 -4.481783 2 C s 40 4.429735 2 C px
68 -2.687499 3 C s 41 -2.413324 2 C py
45 2.196743 2 C py 12 1.615634 1 C py
99 -1.613383 5 H s 129 1.255532 8 H s
Vector 69 Occ=0.000000D+00 E= 1.084641D+00
MO Center= -4.0D-01, 5.2D-02, -1.9D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.685832 2 C s 68 -6.788754 3 C s
14 -5.630432 1 C s 72 -4.944650 3 C s
45 -2.532138 2 C py 70 -2.500202 3 C py
35 2.312326 2 C s 40 1.821245 2 C px
69 1.675106 3 C px 53 1.650778 2 C dxx
Vector 70 Occ=0.000000D+00 E= 1.123244D+00
MO Center= -4.1D-02, 1.1D-02, 4.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.095368 2 C s 10 -2.447154 1 C s
86 -1.849097 3 C dyz 13 -1.768670 1 C pz
42 1.571008 2 C pz 41 -1.402375 2 C py
64 -1.270160 3 C s 14 -1.195275 1 C s
84 1.144055 3 C dxz 110 1.060997 6 H s
Vector 71 Occ=0.000000D+00 E= 1.143275D+00
MO Center= -2.5D-01, 1.3D-01, 5.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.773565 3 C s 43 -3.842760 2 C s
13 2.904008 1 C pz 45 2.878844 2 C py
10 2.453349 1 C s 40 2.442412 2 C px
64 -2.362524 3 C s 41 -1.976534 2 C py
82 -1.873396 3 C dxx 87 -1.511709 3 C dzz
Vector 72 Occ=0.000000D+00 E= 1.168044D+00
MO Center= -1.9D-01, 4.8D-02, -4.1D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.593332 1 C pz 64 2.513078 3 C s
40 -2.448761 2 C px 10 -2.097410 1 C s
68 -2.054837 3 C s 14 1.992812 1 C s
89 1.898215 4 H s 87 1.671410 3 C dzz
109 -1.602333 6 H s 17 -1.547228 1 C pz
Vector 73 Occ=0.000000D+00 E= 1.172975D+00
MO Center= -7.4D-01, 4.3D-02, -2.4D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.671915 2 C s 14 5.473105 1 C s
68 4.207181 3 C s 12 -3.782403 1 C py
10 3.301792 1 C s 41 3.316730 2 C py
39 -2.358524 2 C s 72 1.985750 3 C s
44 1.954861 2 C px 69 -1.950639 3 C px
Vector 74 Occ=0.000000D+00 E= 1.210778D+00
MO Center= -7.4D-01, 1.1D-01, -1.1D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -7.173600 3 C s 10 6.848349 1 C s
72 4.749857 3 C s 11 4.368326 1 C px
43 -4.136111 2 C s 64 3.692892 3 C s
35 -2.975690 2 C s 56 -2.673502 2 C dyy
82 2.518379 3 C dxx 85 2.503015 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.236335D+00
MO Center= 2.4D-02, 4.5D-02, 1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.684804 3 C s 43 -4.104572 2 C s
10 -4.078879 1 C s 14 2.561730 1 C s
35 -2.423910 2 C s 70 2.357477 3 C py
69 -1.936866 3 C px 6 1.906216 1 C s
41 1.905819 2 C py 53 -1.783777 2 C dxx
Vector 76 Occ=0.000000D+00 E= 1.289937D+00
MO Center= 2.2D-01, 2.7D-02, 2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.606564 3 C s 72 -1.934490 3 C s
26 -1.427411 1 C dxz 83 -1.356608 3 C dxy
53 -1.304997 2 C dxx 84 -1.240532 3 C dxz
35 -1.190971 2 C s 130 -1.118190 8 H s
74 -1.087591 3 C py 43 1.078355 2 C s
Vector 77 Occ=0.000000D+00 E= 1.304467D+00
MO Center= 3.1D-02, -1.4D-01, -2.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.251018 1 C s 68 -10.971769 3 C s
72 9.205354 3 C s 43 -7.448681 2 C s
40 6.627962 2 C px 70 -4.954771 3 C py
39 4.352874 2 C s 41 -3.657066 2 C py
11 3.270493 1 C px 29 -2.410997 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.333936D+00
MO Center= -2.1D-01, 3.4D-01, 4.8D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.877763 1 C s 39 -5.827620 2 C s
40 3.884537 2 C px 43 3.166380 2 C s
14 -2.499330 1 C s 27 -2.316574 1 C dyy
72 -2.256529 3 C s 6 -1.831120 1 C s
35 1.583000 2 C s 69 -1.369302 3 C px
Vector 79 Occ=0.000000D+00 E= 1.355496D+00
MO Center= -3.3D-01, 2.6D-01, 4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.720319 3 C s 10 -4.030745 1 C s
39 3.233050 2 C s 64 -2.510836 3 C s
82 -2.227906 3 C dxx 40 -2.133049 2 C px
57 -1.964500 2 C dyz 100 1.744027 5 H s
85 -1.718610 3 C dyy 72 -1.603855 3 C s
Vector 80 Occ=0.000000D+00 E= 1.381959D+00
MO Center= -1.7D-01, 1.4D-01, -7.4D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 13.395214 2 C s 43 -13.450365 2 C s
72 11.514477 3 C s 68 -9.632668 3 C s
41 -3.221745 2 C py 35 -2.776404 2 C s
45 2.631308 2 C py 70 -2.601972 3 C py
64 2.513856 3 C s 58 -2.265153 2 C dzz
Vector 81 Occ=0.000000D+00 E= 1.392981D+00
MO Center= -6.9D-01, 2.9D-01, -2.3D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.534571 2 C s 6 -3.601543 1 C s
24 -3.428528 1 C dxx 27 -2.890544 1 C dyy
40 -2.586003 2 C px 10 2.098738 1 C s
43 -2.092380 2 C s 35 -2.081847 2 C s
56 -1.985072 2 C dyy 99 1.955711 5 H s
Vector 82 Occ=0.000000D+00 E= 1.427961D+00
MO Center= 2.0D-01, 1.7D-01, -2.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.102105 2 C s 43 -7.235337 2 C s
72 5.271422 3 C s 12 2.766022 1 C py
99 -2.745208 5 H s 129 2.276956 8 H s
83 -2.035148 3 C dxy 69 1.797402 3 C px
25 -1.736605 1 C dxy 58 -1.744962 2 C dzz
Vector 83 Occ=0.000000D+00 E= 1.443155D+00
MO Center= -8.3D-01, 3.8D-01, 2.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -4.067500 1 C dyz 10 4.013267 1 C s
39 -3.400485 2 C s 89 3.272748 4 H s
68 2.710781 3 C s 109 -2.628755 6 H s
13 2.437868 1 C pz 57 2.200187 2 C dyz
6 -2.161030 1 C s 29 -2.033457 1 C dzz
Vector 84 Occ=0.000000D+00 E= 1.454399D+00
MO Center= 3.9D-01, -1.5D-02, 1.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.023108 2 C s 41 -4.064070 2 C py
44 -4.042534 2 C px 43 -3.846107 2 C s
10 -3.810148 1 C s 72 3.585778 3 C s
69 3.204099 3 C px 74 3.061350 3 C py
68 -2.936226 3 C s 140 -2.798879 9 H s
Vector 85 Occ=0.000000D+00 E= 1.484564D+00
MO Center= 4.5D-01, -2.8D-01, 5.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.924661 3 C s 10 9.297426 1 C s
39 -8.875697 2 C s 72 -5.885081 3 C s
85 -4.572329 3 C dyy 64 -4.314931 3 C s
6 -4.008457 1 C s 35 3.911026 2 C s
29 -3.613727 1 C dzz 43 3.294616 2 C s
Vector 86 Occ=0.000000D+00 E= 1.510132D+00
MO Center= 4.2D-01, -8.5D-01, 1.1D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.561382 1 C s 68 7.754749 3 C s
44 5.774372 2 C px 43 -5.286976 2 C s
39 -4.469314 2 C s 130 -3.804585 8 H s
10 3.746073 1 C s 73 -2.729049 3 C px
121 -2.661561 7 H s 129 -2.593004 8 H s
Vector 87 Occ=0.000000D+00 E= 1.522211D+00
MO Center= -2.0D-01, 3.2D-02, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.632364 1 C dxz 89 -2.988896 4 H s
55 2.590979 2 C dxz 39 2.548938 2 C s
97 -1.781320 4 H pz 90 -1.733777 4 H s
13 -1.607042 1 C pz 85 -1.366177 3 C dyy
14 1.358171 1 C s 84 -1.297600 3 C dxz
Vector 88 Occ=0.000000D+00 E= 1.530725D+00
MO Center= 1.7D-01, 1.3D-01, 8.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.849951 2 C s 14 10.876974 1 C s
39 9.132593 2 C s 10 6.491472 1 C s
44 5.136786 2 C px 72 4.653594 3 C s
73 -4.214535 3 C px 45 3.503239 2 C py
120 -3.138117 7 H s 70 -2.550219 3 C py
Vector 89 Occ=0.000000D+00 E= 1.549452D+00
MO Center= -5.3D-01, -7.1D-02, -3.9D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.538616 1 C s 14 5.542387 1 C s
39 -4.547338 2 C s 110 -2.869423 6 H s
90 -2.679382 4 H s 73 2.588553 3 C px
43 -2.374816 2 C s 120 2.374404 7 H s
45 -2.269562 2 C py 83 -2.110640 3 C dxy
Vector 90 Occ=0.000000D+00 E= 1.609015D+00
MO Center= -3.4D-01, 1.5D-02, -5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.051990 2 C s 6 5.797354 1 C s
10 -5.526834 1 C s 14 5.325997 1 C s
68 -5.073652 3 C s 43 -4.679004 2 C s
27 3.987859 1 C dyy 99 -3.776205 5 H s
29 3.472282 1 C dzz 139 3.224279 9 H s
Vector 91 Occ=0.000000D+00 E= 1.689970D+00
MO Center= -3.8D-01, 2.9D-01, -1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.360538 1 C s 68 5.000356 3 C s
54 4.645591 2 C dxy 72 -4.423478 3 C s
6 4.306017 1 C s 10 -4.121884 1 C s
25 3.645200 1 C dxy 27 3.389039 1 C dyy
109 -2.803964 6 H s 24 2.682618 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.888287D+00
MO Center= 2.0D-01, -1.1D-01, 4.5D-06, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.518553 7 H s 56 -7.665783 2 C dyy
82 6.925683 3 C dxx 139 -6.640177 9 H s
54 -6.366354 2 C dxy 39 4.921327 2 C s
10 -4.733584 1 C s 35 -4.556025 2 C s
68 -3.989429 3 C s 64 3.193404 3 C s
Vector 93 Occ=0.000000D+00 E= 1.969704D+00
MO Center= 4.7D-01, -4.0D-02, 4.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.593015 2 C dxx 129 6.431719 8 H s
64 -6.327871 3 C s 85 -5.905383 3 C dyy
43 5.865641 2 C s 6 -5.394837 1 C s
82 -5.123154 3 C dxx 10 5.056553 1 C s
14 -4.896648 1 C s 35 4.624021 2 C s
Vector 94 Occ=0.000000D+00 E= 2.610329D+00
MO Center= -1.1D+00, -1.6D-02, -3.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.016521 6 H s 89 -2.142829 4 H s
39 2.118697 2 C s 68 -1.943991 3 C s
13 -1.655006 1 C pz 139 -1.278127 9 H s
119 1.264020 7 H s 82 1.229558 3 C dxx
108 -1.164276 6 H s 17 1.109233 1 C pz
Vector 95 Occ=0.000000D+00 E= 2.657778D+00
MO Center= -1.0D+00, 6.7D-01, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.934425 2 C s 72 -4.960108 3 C s
99 -3.721914 5 H s 14 -2.499639 1 C s
39 -2.367584 2 C s 12 1.871884 1 C py
89 1.598160 4 H s 45 -1.464871 2 C py
98 1.269164 5 H s 101 1.272237 5 H s
Vector 96 Occ=0.000000D+00 E= 2.730616D+00
MO Center= 3.0D-01, -2.4D-01, -5.8D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.803213 7 H s 129 -3.705008 8 H s
10 -3.123653 1 C s 14 3.008698 1 C s
39 2.340009 2 C s 72 -2.027835 3 C s
35 -1.902598 2 C s 64 1.893724 3 C s
56 -1.716877 2 C dyy 82 1.437315 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768961D+00
MO Center= 4.8D-01, 7.3D-03, 6.9D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.290609 1 C s 43 -1.228069 2 C s
38 -1.185551 2 C pz 99 1.085293 5 H s
67 -1.033945 3 C pz 34 0.940041 2 C pz
26 0.845438 1 C dxz 63 0.824106 3 C pz
68 0.739111 3 C s 12 -0.601903 1 C py
Vector 98 Occ=0.000000D+00 E= 2.832256D+00
MO Center= 1.3D+00, -3.0D-01, 1.5D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.285134 3 C s 139 4.889260 9 H s
43 -4.496765 2 C s 45 2.401613 2 C py
64 -2.367204 3 C s 119 2.260315 7 H s
85 -2.063671 3 C dyy 129 2.032366 8 H s
41 -1.987863 2 C py 68 -1.869182 3 C s
Vector 99 Occ=0.000000D+00 E= 2.886544D+00
MO Center= 5.7D-01, -3.1D-01, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.440006 6 H s 38 -1.219786 2 C pz
67 1.212279 3 C pz 43 -0.963540 2 C s
72 0.927016 3 C s 63 -0.874702 3 C pz
34 0.840946 2 C pz 13 -0.736291 1 C pz
86 0.705271 3 C dyz 14 0.631246 1 C s
Vector 100 Occ=0.000000D+00 E= 2.968303D+00
MO Center= 3.4D-01, -2.0D-01, 6.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.156203 1 C s 39 3.958624 2 C s
43 -3.675656 2 C s 129 3.521102 8 H s
69 3.250393 3 C px 41 -2.937989 2 C py
40 -2.584888 2 C px 10 -1.989676 1 C s
99 1.915444 5 H s 119 1.865729 7 H s
Vector 101 Occ=0.000000D+00 E= 3.036074D+00
MO Center= -6.8D-01, 9.7D-02, -1.5D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 -4.657377 1 C s 89 -4.494171 4 H s
6 4.434419 1 C s 109 -4.109176 6 H s
99 -3.771297 5 H s 64 3.095724 3 C s
119 3.104723 7 H s 35 -2.924092 2 C s
139 -2.748064 9 H s 68 -2.674609 3 C s
Vector 102 Occ=0.000000D+00 E= 3.096439D+00
MO Center= 4.2D-02, -1.1D-01, 1.0D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.595870 6 H s 13 -1.123488 1 C pz
6 -1.080413 1 C s 129 1.072734 8 H s
64 -1.034614 3 C s 119 -1.007004 7 H s
82 -0.974911 3 C dxx 51 -0.964976 2 C dyz
139 0.933664 9 H s 12 0.906295 1 C py
Vector 103 Occ=0.000000D+00 E= 3.141975D+00
MO Center= -2.9D-01, 3.0D-02, -8.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.374248 1 C s 43 2.259035 2 C s
72 -2.195859 3 C s 119 -2.176964 7 H s
39 -2.005838 2 C s 89 1.775663 4 H s
35 1.710619 2 C s 85 -1.701794 3 C dyy
40 1.551245 2 C px 54 1.229465 2 C dxy
Vector 104 Occ=0.000000D+00 E= 3.166748D+00
MO Center= 3.7D-01, -1.4D-01, 3.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.532575 1 C s 53 2.146377 2 C dxx
119 -2.148039 7 H s 35 2.109528 2 C s
85 -1.745436 3 C dyy 40 1.488446 2 C px
70 -1.443752 3 C py 64 -1.368798 3 C s
39 -1.253578 2 C s 139 1.256799 9 H s
Vector 105 Occ=0.000000D+00 E= 3.169621D+00
MO Center= 3.1D-01, -2.7D-01, 3.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.204676 4 H s 10 -1.340214 1 C s
13 1.243817 1 C pz 26 -1.185133 1 C dxz
80 -0.927068 3 C dyz 9 0.802832 1 C pz
78 -0.760517 3 C dxz 49 -0.734644 2 C dxz
70 0.700529 3 C py 40 -0.681621 2 C px
Vector 106 Occ=0.000000D+00 E= 3.194174D+00
MO Center= 3.2D-01, -2.1D-02, 2.7D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.242830 3 C s 64 -2.507224 3 C s
119 -2.309658 7 H s 139 1.958447 9 H s
82 -1.800105 3 C dxx 10 1.731009 1 C s
69 -1.488426 3 C px 99 -1.427056 5 H s
87 -1.320698 3 C dzz 54 -1.299968 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.220443D+00
MO Center= -6.4D-01, 8.2D-02, -5.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.068928 3 C s 109 1.868583 6 H s
26 1.411836 1 C dxz 28 1.128576 1 C dyz
20 -0.961254 1 C dxz 57 -0.920675 2 C dyz
25 -0.895483 1 C dxy 83 -0.779276 3 C dxy
41 0.691056 2 C py 39 -0.650249 2 C s
Vector 108 Occ=0.000000D+00 E= 3.310997D+00
MO Center= 5.1D-02, 1.3D-01, -2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.874301 2 C px 43 -1.668356 2 C s
10 1.651618 1 C s 119 -1.515926 7 H s
69 -1.349594 3 C px 68 1.302396 3 C s
83 -1.193546 3 C dxy 11 0.881773 1 C px
72 0.884379 3 C s 89 0.869346 4 H s
Vector 109 Occ=0.000000D+00 E= 3.378522D+00
MO Center= 4.6D-01, 1.8D-01, 3.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.220197 1 C s 39 -2.951106 2 C s
40 2.886506 2 C px 85 -2.023613 3 C dyy
129 1.734206 8 H s 53 1.626021 2 C dxx
72 1.590118 3 C s 120 -1.582199 7 H s
83 -1.546288 3 C dxy 45 1.524946 2 C py
Vector 110 Occ=0.000000D+00 E= 3.406053D+00
MO Center= -1.2D-01, 1.4D-02, -3.2D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.740845 1 C s 72 2.444416 3 C s
43 -2.318596 2 C s 40 2.235818 2 C px
39 -1.447250 2 C s 14 1.324417 1 C s
11 1.231040 1 C px 45 1.032411 2 C py
73 -1.006742 3 C px 130 -1.002238 8 H s
Vector 111 Occ=0.000000D+00 E= 3.422564D+00
MO Center= 2.0D-01, -1.6D-01, 2.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.127923 1 C s 72 5.171000 3 C s
68 -5.004747 3 C s 43 -3.785619 2 C s
40 3.126624 2 C px 11 2.713360 1 C px
6 -2.141587 1 C s 44 -1.740506 2 C px
29 -1.646861 1 C dzz 70 -1.632124 3 C py
Vector 112 Occ=0.000000D+00 E= 3.508082D+00
MO Center= -5.2D-01, 1.5D-01, -4.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.115731 3 C s 139 -2.843297 9 H s
39 -2.587737 2 C s 41 2.292785 2 C py
25 -1.822808 1 C dxy 64 1.731742 3 C s
82 1.529071 3 C dxx 129 -1.434433 8 H s
109 1.398164 6 H s 89 1.381415 4 H s
Vector 113 Occ=0.000000D+00 E= 3.534404D+00
MO Center= -3.0D-01, 1.1D-01, -2.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.097305 6 H s 72 2.017934 3 C s
13 1.792434 1 C pz 99 -1.767149 5 H s
43 -1.682450 2 C s 9 1.531283 1 C pz
129 1.508159 8 H s 27 1.470023 1 C dyy
41 -1.450569 2 C py 6 1.335756 1 C s
Vector 114 Occ=0.000000D+00 E= 3.573758D+00
MO Center= -5.7D-01, 2.6D-01, -9.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.569950 1 C pz 89 2.477282 4 H s
109 -2.091433 6 H s 26 -1.862508 1 C dxz
68 1.593582 3 C s 13 1.291414 1 C pz
39 -1.283987 2 C s 97 1.224192 4 H pz
5 -1.002419 1 C pz 90 0.873005 4 H s
Vector 115 Occ=0.000000D+00 E= 3.593330D+00
MO Center= 1.9D-01, -2.0D-01, 1.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.963847 2 C s 43 -2.368873 2 C s
66 -2.092566 3 C py 119 -2.030783 7 H s
89 1.943702 4 H s 129 -1.934945 8 H s
35 1.696242 2 C s 8 1.592975 1 C py
83 1.575641 3 C dxy 68 -1.526070 3 C s
Vector 116 Occ=0.000000D+00 E= 3.620287D+00
MO Center= -4.0D-01, 1.4D-01, -8.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.742482 5 H s 12 -2.275858 1 C py
8 -2.243359 1 C py 28 -2.160285 1 C dyz
14 1.883516 1 C s 109 -1.838351 6 H s
54 -1.754737 2 C dxy 129 -1.748297 8 H s
44 1.565198 2 C px 82 1.453971 3 C dxx
Vector 117 Occ=0.000000D+00 E= 3.664707D+00
MO Center= -1.8D-01, 6.3D-02, -5.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.353520 8 H s 64 4.001144 3 C s
53 -3.818701 2 C dxx 85 3.654366 3 C dyy
14 -3.620437 1 C s 119 3.373124 7 H s
43 3.232049 2 C s 39 -2.943964 2 C s
83 2.735396 3 C dxy 35 -2.563313 2 C s
Vector 118 Occ=0.000000D+00 E= 3.670855D+00
MO Center= 2.1D-01, -6.1D-02, 4.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.293713 3 C s 139 -1.991335 9 H s
129 -1.970024 8 H s 82 1.862151 3 C dxx
109 -1.715643 6 H s 85 1.517005 3 C dyy
43 1.256195 2 C s 39 -1.226977 2 C s
57 1.231064 2 C dyz 9 1.213401 1 C pz
Vector 119 Occ=0.000000D+00 E= 3.720800D+00
MO Center= -7.2D-02, 1.4D-01, -1.3D-03, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.343967 7 H s 54 -2.847106 2 C dxy
37 -2.384628 2 C py 72 2.265295 3 C s
99 -2.162821 5 H s 43 -2.035362 2 C s
25 -1.786576 1 C dxy 139 1.692034 9 H s
64 -1.478262 3 C s 56 -1.375964 2 C dyy
Vector 120 Occ=0.000000D+00 E= 3.777737D+00
MO Center= 1.6D-01, -1.1D-01, -3.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.058427 2 C dxy 68 2.780454 3 C s
83 -2.663382 3 C dxy 139 2.570577 9 H s
39 -2.390135 2 C s 70 2.340124 3 C py
41 2.276752 2 C py 37 2.113078 2 C py
119 -1.985540 7 H s 65 -1.925853 3 C px
Vector 121 Occ=0.000000D+00 E= 3.809979D+00
MO Center= -1.1D+00, 2.8D-01, -6.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.530736 2 C s 56 1.746449 2 C dyy
14 -1.726089 1 C s 72 -1.572489 3 C s
119 -1.515737 7 H s 129 -1.481401 8 H s
83 1.204324 3 C dxy 35 1.093059 2 C s
29 0.874400 1 C dzz 6 0.865656 1 C s
Vector 122 Occ=0.000000D+00 E= 3.836917D+00
MO Center= 2.3D-01, -2.9D-02, 5.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.511775 9 H s 82 -3.321062 3 C dxx
56 3.033284 2 C dyy 119 -2.800997 7 H s
6 1.969669 1 C s 65 -1.708465 3 C px
29 1.593409 1 C dzz 14 -1.523598 1 C s
64 -1.505638 3 C s 89 -1.504485 4 H s
Vector 123 Occ=0.000000D+00 E= 3.937421D+00
MO Center= 9.8D-01, -3.0D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 0.714360 2 C dxz 134 0.675380 8 H pz
43 0.670649 2 C s 124 0.659095 7 H pz
144 0.621586 9 H pz 72 -0.591318 3 C s
127 -0.585177 7 H pz 137 -0.586085 8 H pz
86 -0.502898 3 C dyz 49 -0.495363 2 C dxz
Vector 124 Occ=0.000000D+00 E= 3.942447D+00
MO Center= 5.8D-01, -4.3D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.374664 1 C s 43 -1.249730 2 C s
10 1.079037 1 C s 68 -1.004828 3 C s
65 -0.884191 3 C px 139 0.803832 9 H s
53 0.759035 2 C dxx 143 0.722142 9 H py
56 -0.696994 2 C dyy 39 0.662994 2 C s
Vector 125 Occ=0.000000D+00 E= 3.955332D+00
MO Center= -1.1D+00, -8.4D-03, -2.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.181627 3 C s 26 0.781620 1 C dxz
43 -0.741967 2 C s 92 -0.722472 4 H px
9 -0.696063 1 C pz 72 0.675010 3 C s
112 0.661659 6 H px 39 -0.643532 2 C s
109 0.583805 6 H s 95 0.573186 4 H px
Vector 126 Occ=0.000000D+00 E= 3.994362D+00
MO Center= 1.1D+00, -1.0D+00, 2.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
78 0.873039 3 C dxz 84 -0.876945 3 C dxz
134 0.756815 8 H pz 144 -0.722931 9 H pz
137 -0.670614 8 H pz 147 0.650980 9 H pz
86 -0.634668 3 C dyz 80 0.620481 3 C dyz
72 0.387120 3 C s 43 -0.319783 2 C s
Vector 127 Occ=0.000000D+00 E= 4.014195D+00
MO Center= 7.7D-01, 2.6D-01, 6.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.954088 2 C s 124 0.852009 7 H pz
72 -0.835225 3 C s 57 0.788355 2 C dyz
127 -0.788406 7 H pz 51 -0.710308 2 C dyz
144 -0.538014 9 H pz 147 0.502140 9 H pz
42 0.473646 2 C pz 134 -0.464690 8 H pz
Vector 128 Occ=0.000000D+00 E= 4.046315D+00
MO Center= -7.1D-01, 2.9D-01, -6.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.967409 1 C s 39 -3.017526 2 C s
68 2.124013 3 C s 72 -1.945918 3 C s
119 1.452325 7 H s 11 -1.400446 1 C px
36 -1.397890 2 C px 7 -1.332103 1 C px
139 -1.272234 9 H s 110 -1.230601 6 H s
Vector 129 Occ=0.000000D+00 E= 4.077632D+00
MO Center= -8.5D-01, 3.3D-01, 2.5D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.667999 3 C s 43 3.402714 2 C s
45 -1.659657 2 C py 39 -1.569599 2 C s
54 1.432982 2 C dxy 82 -1.090734 3 C dxx
6 1.074731 1 C s 139 1.004552 9 H s
83 0.969518 3 C dxy 53 -0.922517 2 C dxx
Vector 130 Occ=0.000000D+00 E= 4.113511D+00
MO Center= -1.0D+00, 6.2D-01, -9.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -1.180893 2 C s 10 1.163546 1 C s
40 0.986446 2 C px 13 -0.904349 1 C pz
35 0.834696 2 C s 28 -0.814454 1 C dyz
119 -0.779356 7 H s 68 0.744522 3 C s
104 -0.746832 5 H pz 56 0.720730 2 C dyy
Vector 131 Occ=0.000000D+00 E= 4.117289D+00
MO Center= -2.4D-01, 6.0D-02, 9.7D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.064143 2 C s 10 -1.866110 1 C s
40 -1.758950 2 C px 68 -1.238190 3 C s
27 1.225456 1 C dyy 56 -1.186322 2 C dyy
35 -1.176945 2 C s 119 1.115952 7 H s
72 -1.073523 3 C s 54 0.991417 2 C dxy
Vector 132 Occ=0.000000D+00 E= 4.161756D+00
MO Center= -5.1D-01, 1.7D-01, -2.8D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
85 -1.626993 3 C dyy 129 1.634775 8 H s
53 1.522223 2 C dxx 119 1.423802 7 H s
56 -1.369194 2 C dyy 54 -1.362297 2 C dxy
12 1.252977 1 C py 83 -1.136875 3 C dxy
40 -0.991059 2 C px 6 -0.819149 1 C s
Vector 133 Occ=0.000000D+00 E= 4.220792D+00
MO Center= -9.7D-02, 5.6D-01, -3.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.335268 3 C s 10 -3.538607 1 C s
40 -2.314672 2 C px 41 2.306400 2 C py
72 -1.766322 3 C s 11 -1.607127 1 C px
70 1.504836 3 C py 39 -1.144636 2 C s
43 1.078719 2 C s 85 -0.973076 3 C dyy
Vector 134 Occ=0.000000D+00 E= 4.263873D+00
MO Center= -2.3D-01, -3.0D-01, -8.7D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.497678 2 C s 68 -5.078065 3 C s
72 2.353193 3 C s 35 -2.213625 2 C s
43 -2.220114 2 C s 119 2.167460 7 H s
64 2.086810 3 C s 41 -1.967333 2 C py
10 -1.887520 1 C s 56 -1.831966 2 C dyy
Vector 135 Occ=0.000000D+00 E= 4.436442D+00
MO Center= -1.1D-02, -4.9D-03, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.234043 2 C s 139 2.903950 9 H s
68 -2.481564 3 C s 43 -2.346148 2 C s
14 2.320874 1 C s 82 -2.173664 3 C dxx
119 -1.927796 7 H s 129 1.687506 8 H s
54 1.497860 2 C dxy 145 -1.291634 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641237D+00
MO Center= 7.1D-01, -3.6D-01, 9.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.348237 1 C s 43 -3.722263 2 C s
68 2.418618 3 C s 129 -2.377746 8 H s
44 1.919462 2 C px 85 1.873185 3 C dyy
53 -1.860801 2 C dxx 35 -1.722466 2 C s
139 -1.683266 9 H s 6 1.478282 1 C s
Vector 137 Occ=0.000000D+00 E= 4.903950D+00
MO Center= 6.7D-02, 3.1D-01, -4.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.049281 2 C dxx 6 -1.825251 1 C s
139 1.785714 9 H s 7 -1.646523 1 C px
24 -1.530864 1 C dxx 10 1.493613 1 C s
14 -1.448299 1 C s 36 -1.414310 2 C px
64 -1.357283 3 C s 82 -1.346634 3 C dxx
Vector 138 Occ=0.000000D+00 E= 5.062311D+00
MO Center= -1.1D+00, 9.2D-03, -1.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.343199 1 C pz 72 -1.157166 3 C s
44 0.977571 2 C px 22 -0.932529 1 C dyz
89 0.933415 4 H s 20 -0.925620 1 C dxz
109 -0.852287 6 H s 94 0.786764 4 H pz
43 0.781317 2 C s 14 0.678200 1 C s
Vector 139 Occ=0.000000D+00 E= 5.079541D+00
MO Center= -9.7D-02, -3.0D-01, -6.4D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.872139 2 C s 72 -2.092414 3 C s
73 1.667492 3 C px 119 1.546909 7 H s
14 -1.375685 1 C s 44 -1.334295 2 C px
45 -1.236110 2 C py 130 1.082398 8 H s
66 -1.063472 3 C py 56 -0.980374 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.136752D+00
MO Center= -6.8D-01, 2.1D-01, 8.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.391561 2 C dxy 8 1.395249 1 C py
66 1.244473 3 C py 44 1.188726 2 C px
119 -1.138803 7 H s 72 -0.846915 3 C s
74 -0.848866 3 C py 99 -0.833797 5 H s
82 -0.827677 3 C dxx 19 -0.817510 1 C dxy
Vector 141 Occ=0.000000D+00 E= 5.191579D+00
MO Center= 9.1D-01, -9.5D-03, 9.7D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.393369 2 C py 43 -2.115990 2 C s
66 2.108783 3 C py 83 -1.944148 3 C dxy
65 -1.826293 3 C px 35 -1.474879 2 C s
54 1.460502 2 C dxy 39 1.391836 2 C s
72 1.347183 3 C s 48 1.261240 2 C dxy
Vector 142 Occ=0.000000D+00 E= 8.651176D+00
MO Center= 6.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.330470 3 C s 39 4.634107 2 C s
35 4.477344 2 C s 43 -4.312911 2 C s
68 3.397394 3 C s 14 2.814564 1 C s
76 -2.281588 3 C dxx 79 -2.256541 3 C dyy
81 -2.261530 3 C dzz 47 -2.230100 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.813254D+00
MO Center= -1.1D+00, 3.5D-01, -1.3D-01, r^2= 8.3D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.081156 1 C s 6 6.579317 1 C s
21 -3.151771 1 C dyy 23 -3.160818 1 C dzz
18 -3.121011 1 C dxx 43 -2.568545 2 C s
27 -2.525012 1 C dyy 29 -2.426868 1 C dzz
24 -2.406382 1 C dxx 2 -1.788433 1 C s
Vector 144 Occ=0.000000D+00 E= 8.953180D+00
MO Center= 6.1D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.848935 2 C s 68 -5.908867 3 C s
35 4.366165 2 C s 64 -4.284017 3 C s
72 3.296704 3 C s 43 -3.209519 2 C s
10 -2.587580 1 C s 50 -2.303089 2 C dyy
52 -2.291845 2 C dzz 47 -2.257939 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463169D+01
MO Center= 6.7D-01, -2.4D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.121067 2 C s 39 5.092003 2 C s
64 4.930445 3 C s 68 4.530519 3 C s
35 3.552902 2 C s 14 3.362978 1 C s
60 -3.256939 3 C s 31 -2.914367 2 C s
53 -2.040779 2 C dxx 56 -2.018476 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531987D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.620788 1 C s 6 5.810470 1 C s
2 -4.460480 1 C s 27 -2.821546 1 C dyy
23 -2.737180 1 C dzz 21 -2.718773 1 C dyy
18 -2.685381 1 C dxx 24 -2.662977 1 C dxx
29 -2.607124 1 C dzz 1 2.505161 1 C s
Vector 147 Occ=0.000000D+00 E= 3.563744D+01
MO Center= 6.5D-01, -1.5D-01, 7.5D-02, r^2= 9.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.302931 2 C s 68 -6.980049 3 C s
43 -4.792762 2 C s 72 4.452750 3 C s
35 4.171843 2 C s 64 -3.791551 3 C s
31 -3.400634 2 C s 60 3.069135 3 C s
53 -2.429844 2 C dxx 58 -2.333681 2 C dzz
center of mass
--------------
x = 0.05157461 y = -0.00361342 z = 0.00544011
moments of inertia (a.u.)
------------------
69.572458744174 59.701821531917 -19.428074373605
59.701821531917 165.234038084175 9.940867479871
-19.428074373605 9.940867479871 218.299865812559
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.142755 -0.071378 -0.071378 -0.000000
1 0 1 0 0.070867 0.035434 0.035434 0.000000
1 0 0 1 -0.026078 -0.013039 -0.013039 0.000000
2 2 0 0 -14.634308 -58.027678 -58.027678 101.421047
2 1 1 0 0.049116 17.847805 17.847805 -35.646494
2 1 0 1 0.197259 -6.007010 -6.007010 12.211278
2 0 2 0 -14.251866 -28.861639 -28.861639 43.471412
2 0 1 1 -0.154250 3.063372 3.063372 -6.280995
2 0 0 2 -16.342814 -11.788027 -11.788027 7.233239
Task times cpu: 17.5s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17395446 0.38079321 -0.14332183
2 C 6.0000 0.31645054 0.35083221 0.00588017
3 C 6.0000 1.05029654 -0.74531079 0.15748117
4 H 1.0000 -1.47282546 0.16781221 -1.17219883
5 H 1.0000 -1.56864446 1.37109321 0.09828817
6 H 1.0000 -1.65620546 -0.34512779 0.51086417
7 H 1.0000 0.81592754 1.31501021 -0.00493683
8 H 1.0000 0.60051354 -1.73069479 0.17678217
9 H 1.0000 2.12447854 -0.69598079 0.27096417
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8550415252
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81270
13 Bend 2 1 6 111.53986
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62060
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12105
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -81.58222
24 Torsion 3 2 1 5 159.99785
25 Torsion 3 2 1 6 39.48323
26 Torsion 4 1 2 7 98.97582
27 Torsion 5 1 2 7 -19.44412
28 Torsion 6 1 2 7 -139.95873
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17395446 0.38079321 -0.14332183
C 0.31645054 0.35083221 0.00588017
C 1.05029654 -0.74531079 0.15748117
H -1.47282546 0.16781221 -1.17219883
H -1.56864446 1.37109321 0.09828817
H -1.65620546 -0.34512779 0.51086417
H 0.81592754 1.31501021 -0.00493683
H 0.60051354 -1.73069479 0.17678217
H 2.12447854 -0.69598079 0.27096417
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1137.6
Time prior to 1st pass: 1137.6
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9490998771 -1.89D+02 4.04D-04 8.11D-03 1141.9
d= 0,ls=0.0,diis 2 -117.9506328616 -1.53D-03 5.81D-05 5.50D-05 1146.1
d= 0,ls=0.0,diis 3 -117.9506489862 -1.61D-05 1.18D-05 1.75D-06 1150.5
d= 0,ls=0.0,diis 4 -117.9506488118 1.74D-07 5.91D-06 3.41D-06 1154.9
Total DFT energy = -117.950648811789
One electron energy = -297.131671959628
Coulomb energy = 126.835796193392
Exchange-Corr. energy = -18.509814570718
Nuclear repulsion energy = 70.855041525165
Numeric. integr. density = 23.999998198792
Total iterative time = 17.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017845D+01
MO Center= 3.2D-01, 3.5D-01, 6.0D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564825 2 C s 31 0.452878 2 C s
39 0.069079 2 C s 43 -0.048563 2 C s
35 0.029998 2 C s 72 0.025644 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016880D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452971 1 C s
10 0.058537 1 C s 6 0.035255 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016261D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564845 3 C s 60 0.452945 3 C s
68 0.058457 3 C s 64 0.036591 3 C s
Vector 4 Occ=2.000000D+00 E=-7.907723D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343879 2 C s 64 0.256506 3 C s
6 0.253952 1 C s 39 0.137421 2 C s
31 -0.128647 2 C s 68 0.097688 3 C s
60 -0.096660 3 C s 2 -0.093506 1 C s
30 -0.086635 2 C s 10 0.082482 1 C s
Vector 5 Occ=2.000000D+00 E=-6.895890D-01
MO Center= -2.6D-01, 7.3D-03, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.340950 1 C s 64 -0.307879 3 C s
10 0.149937 1 C s 2 -0.126022 1 C s
68 -0.115824 3 C s 36 -0.111719 2 C px
60 0.110584 3 C s 99 0.086813 5 H s
1 -0.084082 1 C s 32 -0.080044 2 C px
Vector 6 Occ=2.000000D+00 E=-5.572263D-01
MO Center= 3.8D-01, -7.6D-02, 4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301332 2 C s 64 -0.233039 3 C s
119 0.138722 7 H s 39 0.133677 2 C s
6 -0.130233 1 C s 129 -0.116399 8 H s
66 0.115355 3 C py 118 0.114350 7 H s
68 -0.109599 3 C s 31 -0.101777 2 C s
Vector 7 Occ=2.000000D+00 E=-4.708079D-01
MO Center= 4.7D-01, -1.4D-02, 7.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205235 3 C px 139 0.173130 9 H s
37 0.161371 2 C py 61 0.151394 3 C px
138 0.125089 9 H s 8 0.123351 1 C py
119 0.122015 7 H s 33 0.119123 2 C py
99 0.115851 5 H s 69 0.097175 3 C px
Vector 8 Occ=2.000000D+00 E=-4.277194D-01
MO Center= 1.1D-02, -3.4D-01, 4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224196 3 C py 129 -0.182891 8 H s
36 0.172425 2 C px 62 0.164723 3 C py
7 -0.156776 1 C px 128 -0.125569 8 H s
32 0.121075 2 C px 37 -0.119907 2 C py
8 -0.115897 1 C py 70 0.114426 3 C py
Vector 9 Occ=2.000000D+00 E=-4.184096D-01
MO Center= -1.1D+00, 2.5D-01, -3.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275384 1 C pz 89 -0.219445 4 H s
5 0.196738 1 C pz 13 0.167457 1 C pz
88 -0.154946 4 H s 109 0.152927 6 H s
38 0.106298 2 C pz 108 0.106363 6 H s
90 -0.092977 4 H s 99 0.074048 5 H s
Vector 10 Occ=2.000000D+00 E=-3.759251D-01
MO Center= -5.2D-01, 3.3D-01, 4.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.222236 1 C py 99 0.208855 5 H s
4 0.158905 1 C py 65 -0.157597 3 C px
12 0.149418 1 C py 98 0.150156 5 H s
37 -0.123081 2 C py 139 -0.122048 9 H s
109 -0.119587 6 H s 61 -0.115432 3 C px
Vector 11 Occ=2.000000D+00 E=-3.483328D-01
MO Center= 3.0D-01, -7.4D-03, 4.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.183549 7 H s 7 0.171856 1 C px
36 -0.164533 2 C px 129 -0.143475 8 H s
37 -0.133287 2 C py 118 -0.133207 7 H s
139 0.133235 9 H s 3 0.118667 1 C px
66 0.113856 3 C py 32 -0.113160 2 C px
Vector 12 Occ=2.000000D+00 E=-2.618565D-01
MO Center= 5.3D-01, -2.1D-01, 4.0D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274772 3 C pz 38 0.253161 2 C pz
71 0.234958 3 C pz 42 0.213661 2 C pz
63 0.183025 3 C pz 34 0.167704 2 C pz
89 0.103788 4 H s 90 0.091851 4 H s
9 -0.083679 1 C pz 88 0.068609 4 H s
Vector 13 Occ=0.000000D+00 E=-5.215324D-03
MO Center= 4.4D-01, -3.6D-01, 5.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 0.734126 6 H s 91 -0.706750 4 H s
75 0.703106 3 C pz 72 -0.692860 3 C s
46 -0.648361 2 C pz 43 0.510603 2 C s
42 -0.391636 2 C pz 45 -0.377058 2 C py
71 0.347990 3 C pz 38 -0.262423 2 C pz
Vector 14 Occ=0.000000D+00 E=-4.542685D-03
MO Center= -6.0D-01, 4.8D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.821173 1 C s 43 -3.721824 2 C s
72 2.595614 3 C s 44 1.699628 2 C px
121 -1.472206 7 H s 45 1.135334 2 C py
131 -1.096817 8 H s 101 -1.065075 5 H s
91 -1.006413 4 H s 111 -0.915882 6 H s
Vector 15 Occ=0.000000D+00 E= 1.527971D-02
MO Center= 4.9D-01, 4.5D-01, 5.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.284840 1 C s 121 2.558575 7 H s
72 -2.356777 3 C s 141 1.643203 9 H s
43 -1.382800 2 C s 45 -1.337141 2 C py
111 -1.335689 6 H s 91 -1.055496 4 H s
101 -0.598500 5 H s 131 -0.586299 8 H s
Vector 16 Occ=0.000000D+00 E= 1.724595D-02
MO Center= 4.5D-01, -7.0D-01, 2.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.559823 3 C s 131 -2.336697 8 H s
43 -1.971807 2 C s 101 1.694613 5 H s
141 -1.456138 9 H s 121 1.182716 7 H s
74 -0.541564 3 C py 15 0.530210 1 C px
16 -0.441557 1 C py 44 0.374122 2 C px
Vector 17 Occ=0.000000D+00 E= 3.747673D-02
MO Center= -1.3D+00, 3.1D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.121182 2 C s 72 -5.339083 3 C s
91 -4.056515 4 H s 101 2.350418 5 H s
111 1.938849 6 H s 73 1.671409 3 C px
17 -1.601622 1 C pz 45 -1.603163 2 C py
14 -1.465670 1 C s 131 0.860716 8 H s
Vector 18 Occ=0.000000D+00 E= 4.558227D-02
MO Center= 8.7D-01, -3.3D-01, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 6.006381 9 H s 43 5.480113 2 C s
131 -5.011117 8 H s 121 -4.864544 7 H s
73 -3.560126 3 C px 44 3.409215 2 C px
74 -3.077573 3 C py 72 -2.906933 3 C s
45 1.817060 2 C py 101 1.336132 5 H s
Vector 19 Occ=0.000000D+00 E= 5.304273D-02
MO Center= -9.7D-01, -2.1D-01, 7.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.010856 2 C s 111 -4.043463 6 H s
101 3.934158 5 H s 72 -3.425584 3 C s
131 3.282630 8 H s 14 -1.979072 1 C s
73 1.863506 3 C px 16 -1.683132 1 C py
141 -1.497204 9 H s 44 -1.146677 2 C px
Vector 20 Occ=0.000000D+00 E= 7.958403D-02
MO Center= -8.7D-01, -8.3D-02, 5.1D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.066906 3 C s 14 -3.401329 1 C s
43 -3.318093 2 C s 44 -2.594138 2 C px
45 2.521155 2 C py 15 -2.400588 1 C px
91 -2.150505 4 H s 74 2.000366 3 C py
16 -1.763319 1 C py 131 1.645674 8 H s
Vector 21 Occ=0.000000D+00 E= 8.784343D-02
MO Center= 3.9D-01, -2.4D-01, -1.7D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.721497 2 C s 72 -6.900704 3 C s
14 -3.368179 1 C s 45 -3.335808 2 C py
111 2.529095 6 H s 16 2.034074 1 C py
121 1.828044 7 H s 73 1.674990 3 C px
74 -1.500275 3 C py 91 -1.233601 4 H s
Vector 22 Occ=0.000000D+00 E= 9.027896D-02
MO Center= 1.2D-01, -1.1D-01, -3.1D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 26.386163 2 C s 72 -16.922287 3 C s
14 -15.318698 1 C s 45 -7.889639 2 C py
121 6.805201 7 H s 73 5.718768 3 C px
44 -4.878794 2 C px 15 -4.779045 1 C px
141 -3.520238 9 H s 131 2.717201 8 H s
Vector 23 Occ=0.000000D+00 E= 1.064908D-01
MO Center= -3.9D-01, 9.0D-01, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.828874 2 C s 14 -9.456434 1 C s
72 -6.255836 3 C s 111 -3.582706 6 H s
45 -3.284698 2 C py 15 -2.972289 1 C px
73 2.790042 3 C px 131 2.646001 8 H s
141 -2.634377 9 H s 91 2.558299 4 H s
Vector 24 Occ=0.000000D+00 E= 1.150442D-01
MO Center= 1.3D-01, 2.4D-01, 3.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.410645 1 C s 43 -6.325295 2 C s
44 5.986898 2 C px 72 -5.406424 3 C s
45 -3.116926 2 C py 16 3.012671 1 C py
73 -2.413767 3 C px 15 1.930526 1 C px
111 1.606612 6 H s 141 1.416214 9 H s
Vector 25 Occ=0.000000D+00 E= 1.232577D-01
MO Center= -8.7D-01, 4.7D-01, -7.8D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 13.989750 1 C s 101 -3.488312 5 H s
44 2.871944 2 C px 111 -2.879363 6 H s
141 -2.578238 9 H s 72 2.468667 3 C s
91 -2.339645 4 H s 39 -1.345398 2 C s
68 -1.220845 3 C s 74 -1.210666 3 C py
Vector 26 Occ=0.000000D+00 E= 1.371766D-01
MO Center= 3.6D-01, 5.9D-01, 7.7D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.584299 1 C s 72 -6.697547 3 C s
121 6.080794 7 H s 45 -4.602988 2 C py
43 -3.315091 2 C s 111 -2.881411 6 H s
141 1.999407 9 H s 131 -1.936271 8 H s
74 -1.908154 3 C py 39 1.558457 2 C s
Vector 27 Occ=0.000000D+00 E= 1.389089D-01
MO Center= 3.6D-01, -2.1D-01, -4.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.418279 1 C s 72 -11.266151 3 C s
44 10.975516 2 C px 74 -6.096510 3 C py
15 5.651816 1 C px 131 -4.015693 8 H s
17 3.933880 1 C pz 43 -3.447552 2 C s
91 3.421385 4 H s 121 -2.377575 7 H s
Vector 28 Occ=0.000000D+00 E= 1.409494D-01
MO Center= 2.8D-01, -3.3D-01, 3.3D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.085467 1 C s 72 -13.439785 3 C s
44 6.393239 2 C px 101 -4.158160 5 H s
141 4.040589 9 H s 43 -3.030503 2 C s
91 2.692909 4 H s 16 2.585283 1 C py
17 2.400445 1 C pz 131 2.351880 8 H s
Vector 29 Occ=0.000000D+00 E= 1.454135D-01
MO Center= 5.2D-01, -7.4D-01, -1.7D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.084946 1 C s 72 -17.747100 3 C s
44 14.414958 2 C px 74 -9.229168 3 C py
131 -7.163337 8 H s 15 7.076317 1 C px
45 -5.485660 2 C py 111 5.174695 6 H s
46 4.695930 2 C pz 16 3.167660 1 C py
Vector 30 Occ=0.000000D+00 E= 1.590846D-01
MO Center= 8.4D-01, -4.6D-01, 5.4D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.666570 3 C s 73 -11.123894 3 C px
141 9.880550 9 H s 14 -9.583883 1 C s
45 8.907371 2 C py 131 -8.403306 8 H s
121 -7.154982 7 H s 15 -3.334947 1 C px
74 -3.323547 3 C py 91 2.839535 4 H s
Vector 31 Occ=0.000000D+00 E= 1.677602D-01
MO Center= 2.2D-02, 6.8D-02, -4.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -38.346360 3 C s 43 36.933414 2 C s
44 9.087064 2 C px 74 -8.841142 3 C py
45 -6.585095 2 C py 91 -5.078233 4 H s
101 5.050668 5 H s 73 3.786775 3 C px
121 -3.728643 7 H s 14 3.471891 1 C s
Vector 32 Occ=0.000000D+00 E= 1.826676D-01
MO Center= -1.1D+00, 2.9D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.878114 3 C s 43 -11.188159 2 C s
45 7.840377 2 C py 111 -4.865980 6 H s
121 -4.710813 7 H s 74 4.520630 3 C py
131 2.868262 8 H s 44 -2.454452 2 C px
16 -2.383104 1 C py 101 2.333298 5 H s
Vector 33 Occ=0.000000D+00 E= 2.049506D-01
MO Center= -2.7D-01, -2.6D-01, 7.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 28.043933 3 C s 43 -15.308226 2 C s
14 -11.620406 1 C s 44 -10.040110 2 C px
45 9.519127 2 C py 74 7.644499 3 C py
15 -4.050284 1 C px 73 -3.244199 3 C px
68 -3.048351 3 C s 101 -2.429020 5 H s
Vector 34 Occ=0.000000D+00 E= 2.153182D-01
MO Center= 7.0D-01, -1.1D-01, 1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 51.693832 2 C s 14 -32.105917 1 C s
72 -30.706723 3 C s 45 -10.660332 2 C py
44 -9.144185 2 C px 15 -8.798122 1 C px
121 5.175899 7 H s 39 -3.789009 2 C s
140 3.775224 9 H s 73 3.346919 3 C px
Vector 35 Occ=0.000000D+00 E= 2.185792D-01
MO Center= -2.7D-01, 3.7D-01, -2.9D-01, r^2= 9.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 35.890897 2 C s 72 -28.495041 3 C s
73 8.380149 3 C px 14 -8.151772 1 C s
45 -7.313633 2 C py 141 -3.427311 9 H s
74 -3.221860 3 C py 131 2.719270 8 H s
90 -2.620235 4 H s 120 -2.397312 7 H s
Vector 36 Occ=0.000000D+00 E= 2.569162D-01
MO Center= -4.9D-01, 1.9D-01, -1.7D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.798653 1 C s 44 15.914329 2 C px
43 -14.181758 2 C s 15 8.012549 1 C px
72 -7.750247 3 C s 74 -6.360702 3 C py
121 -6.072066 7 H s 73 -5.683389 3 C px
131 -5.648566 8 H s 141 4.823026 9 H s
Vector 37 Occ=0.000000D+00 E= 2.917636D-01
MO Center= -9.9D-01, 3.7D-01, -4.4D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.141848 1 C s 43 -13.501598 2 C s
10 8.056927 1 C s 73 6.663358 3 C px
45 -6.218093 2 C py 39 -5.956837 2 C s
121 5.820819 7 H s 141 -5.168784 9 H s
90 -5.113989 4 H s 110 -4.721128 6 H s
Vector 38 Occ=0.000000D+00 E= 3.462628D-01
MO Center= 2.6D-01, -1.4D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.080999 1 C s 44 14.255250 2 C px
43 -13.657799 2 C s 73 -11.712126 3 C px
45 8.421392 2 C py 131 -7.681697 8 H s
74 -7.117953 3 C py 141 6.839403 9 H s
121 -6.737904 7 H s 10 6.001804 1 C s
Vector 39 Occ=0.000000D+00 E= 3.605760D-01
MO Center= 4.1D-01, -5.3D-01, 1.3D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.978620 3 C s 68 -9.219058 3 C s
39 7.942471 2 C s 43 -7.379584 2 C s
44 -6.183582 2 C px 14 -6.005109 1 C s
74 4.915858 3 C py 41 -4.410723 2 C py
70 -3.981470 3 C py 45 3.675473 2 C py
Vector 40 Occ=0.000000D+00 E= 4.107932D-01
MO Center= 7.6D-02, 2.4D-01, 4.6D-03, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.199988 2 C s 72 -10.410139 3 C s
45 -6.447745 2 C py 68 -6.028624 3 C s
121 3.276176 7 H s 73 3.223630 3 C px
14 -2.693154 1 C s 64 2.494076 3 C s
141 -2.059667 9 H s 110 -1.999573 6 H s
Vector 41 Occ=0.000000D+00 E= 4.298373D-01
MO Center= -2.4D-01, 2.4D-02, 1.1D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.437292 2 C s 14 -9.066691 1 C s
39 -5.578601 2 C s 73 -4.258664 3 C px
10 -3.757748 1 C s 141 3.744945 9 H s
35 2.615117 2 C s 130 -2.470577 8 H s
121 -2.454292 7 H s 15 -2.262144 1 C px
Vector 42 Occ=0.000000D+00 E= 4.370467D-01
MO Center= 8.4D-02, 1.8D-01, -1.2D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.326195 3 C s 43 -9.396071 2 C s
10 5.809933 1 C s 45 4.750809 2 C py
74 3.655101 3 C py 14 3.607988 1 C s
39 -3.123208 2 C s 121 -2.985841 7 H s
120 -2.660808 7 H s 100 -2.618542 5 H s
Vector 43 Occ=0.000000D+00 E= 4.581490D-01
MO Center= -9.7D-01, 4.1D-01, -1.8D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.582267 2 C s 72 -9.669284 3 C s
45 -4.605783 2 C py 68 -3.867820 3 C s
17 -3.664798 1 C pz 74 -2.936713 3 C py
111 2.901971 6 H s 91 -2.283978 4 H s
90 -2.250897 4 H s 44 2.043618 2 C px
Vector 44 Occ=0.000000D+00 E= 4.794211D-01
MO Center= -3.8D-01, 2.3D-02, -2.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.818371 2 C s 72 -6.855427 3 C s
73 3.205352 3 C px 16 -2.714669 1 C py
39 -2.575059 2 C s 101 2.228556 5 H s
14 -1.948011 1 C s 141 -1.932267 9 H s
74 -1.771849 3 C py 45 -1.682647 2 C py
Vector 45 Occ=0.000000D+00 E= 4.995405D-01
MO Center= 4.1D-01, -4.6D-01, 1.3D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.309080 3 C s 43 -18.761352 2 C s
45 7.422781 2 C py 10 5.957352 1 C s
14 5.573974 1 C s 121 -2.847524 7 H s
140 -2.747276 9 H s 39 -2.156220 2 C s
16 -2.065296 1 C py 73 -2.061238 3 C px
Vector 46 Occ=0.000000D+00 E= 5.266336D-01
MO Center= 6.7D-02, -6.3D-02, -8.6D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.696267 1 C s 43 -11.326291 2 C s
14 8.089778 1 C s 72 4.006932 3 C s
39 -3.932700 2 C s 6 -3.577354 1 C s
120 3.413100 7 H s 130 -2.842851 8 H s
90 -2.218839 4 H s 45 -2.171496 2 C py
Vector 47 Occ=0.000000D+00 E= 5.315583D-01
MO Center= 5.9D-01, 7.8D-02, 6.1D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.804373 2 C s 72 -4.672365 3 C s
13 -1.687049 1 C pz 14 -1.668590 1 C s
100 1.199605 5 H s 73 1.178709 3 C px
90 -1.065192 4 H s 42 1.035262 2 C pz
120 -1.013970 7 H s 39 1.004826 2 C s
Vector 48 Occ=0.000000D+00 E= 5.413928D-01
MO Center= 4.8D-01, -7.6D-01, 9.3D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.215101 3 C s 68 11.601113 3 C s
43 7.125881 2 C s 39 -7.044802 2 C s
10 6.162951 1 C s 64 -4.161553 3 C s
14 3.714938 1 C s 35 2.757144 2 C s
44 2.753031 2 C px 85 -2.315010 3 C dyy
Vector 49 Occ=0.000000D+00 E= 5.505736D-01
MO Center= -6.8D-01, 2.2D-01, -3.1D-01, r^2= 8.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.720152 1 C s 68 -4.275177 3 C s
6 -3.765357 1 C s 43 3.008709 2 C s
90 -2.596675 4 H s 140 2.544350 9 H s
39 -2.377957 2 C s 24 -2.351341 1 C dxx
100 -2.227252 5 H s 72 -2.037367 3 C s
Vector 50 Occ=0.000000D+00 E= 5.595681D-01
MO Center= 5.2D-01, 4.2D-01, -2.0D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.820395 2 C s 39 -8.815508 2 C s
14 -6.609025 1 C s 72 -6.594353 3 C s
10 -3.562706 1 C s 120 2.778464 7 H s
73 2.547783 3 C px 131 2.526274 8 H s
44 -2.209371 2 C px 35 2.101064 2 C s
Vector 51 Occ=0.000000D+00 E= 5.695663D-01
MO Center= -6.4D-01, 4.1D-01, 2.0D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.721470 1 C s 68 8.032299 3 C s
72 -5.703956 3 C s 44 5.641384 2 C px
39 -3.403008 2 C s 12 3.285862 1 C py
100 -3.294905 5 H s 101 3.241520 5 H s
121 -2.453074 7 H s 15 2.372020 1 C px
Vector 52 Occ=0.000000D+00 E= 5.761675D-01
MO Center= -1.1D+00, -1.9D-01, 2.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.737918 2 C s 72 -6.805251 3 C s
10 -6.392904 1 C s 14 -3.929971 1 C s
110 3.558305 6 H s 13 -3.158092 1 C pz
111 -2.912472 6 H s 91 2.245003 4 H s
45 -2.222510 2 C py 131 2.142403 8 H s
Vector 53 Occ=0.000000D+00 E= 5.995348D-01
MO Center= 3.9D-02, -6.5D-02, -4.2D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.843832 2 C s 39 -11.390329 2 C s
72 -9.389685 3 C s 14 -7.169808 1 C s
10 6.581877 1 C s 44 -4.273971 2 C px
15 -3.380940 1 C px 45 -3.255141 2 C py
11 2.890880 1 C px 68 2.760114 3 C s
Vector 54 Occ=0.000000D+00 E= 6.028635D-01
MO Center= 2.6D-01, 7.5D-02, 3.6D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.484544 2 C s 39 9.800522 2 C s
10 -6.946023 1 C s 72 6.786326 3 C s
44 3.648561 2 C px 45 3.195188 2 C py
14 2.925040 1 C s 40 -2.522530 2 C px
15 2.406714 1 C px 35 -2.379661 2 C s
Vector 55 Occ=0.000000D+00 E= 6.409760D-01
MO Center= 4.3D-01, -3.0D-01, -2.4D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.198537 1 C s 39 -5.479297 2 C s
43 4.252142 2 C s 72 -3.610245 3 C s
90 -2.383609 4 H s 6 -2.016135 1 C s
35 1.620754 2 C s 13 -1.483495 1 C pz
40 1.302198 2 C px 27 -1.250993 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.803540D-01
MO Center= 7.1D-03, 1.7D-01, 1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.486788 1 C s 43 -10.133023 2 C s
39 6.037690 2 C s 10 -5.885551 1 C s
44 2.479127 2 C px 15 2.212532 1 C px
72 2.075225 3 C s 40 -1.990981 2 C px
11 -1.801093 1 C px 6 1.586479 1 C s
Vector 57 Occ=0.000000D+00 E= 6.869813D-01
MO Center= 9.6D-01, -2.7D-01, 1.2D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.424854 1 C s 43 -10.310626 2 C s
44 10.290518 2 C px 73 -9.542424 3 C px
45 7.681723 2 C py 72 6.272990 3 C s
120 -6.208160 7 H s 130 -5.987101 8 H s
121 -5.570592 7 H s 141 5.047696 9 H s
Vector 58 Occ=0.000000D+00 E= 7.000162D-01
MO Center= -5.4D-01, 1.1D-01, -1.9D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.088748 1 C s 43 -12.941920 2 C s
44 6.333545 2 C px 10 -5.880409 1 C s
15 4.591935 1 C px 39 4.142741 2 C s
11 -3.219888 1 C px 40 -3.221396 2 C px
110 -2.905787 6 H s 90 -2.809964 4 H s
Vector 59 Occ=0.000000D+00 E= 7.207600D-01
MO Center= 7.6D-01, -2.0D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.995144 3 C s 43 -18.947700 2 C s
68 -15.023122 3 C s 39 13.906232 2 C s
74 6.229118 3 C py 41 -6.162373 2 C py
70 -6.151174 3 C py 44 -6.009000 2 C px
45 5.554515 2 C py 40 5.125185 2 C px
Vector 60 Occ=0.000000D+00 E= 7.769907D-01
MO Center= 2.0D-01, -1.5D-01, 1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.459135 2 C px 69 -3.267137 3 C px
73 2.318758 3 C px 44 -2.272436 2 C px
141 -2.138789 9 H s 131 2.042560 8 H s
70 -1.998599 3 C py 139 1.961567 9 H s
121 1.827292 7 H s 39 -1.644317 2 C s
Vector 61 Occ=0.000000D+00 E= 8.278426D-01
MO Center= -5.8D-01, 5.3D-01, -8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.585623 1 C s 68 4.380848 3 C s
41 3.606438 2 C py 43 -2.869368 2 C s
10 -2.710506 1 C s 72 -2.719583 3 C s
45 -2.200300 2 C py 119 -1.639585 7 H s
121 1.634487 7 H s 12 -1.573710 1 C py
Vector 62 Occ=0.000000D+00 E= 8.794961D-01
MO Center= -7.5D-01, 1.6D-01, -2.4D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.761067 2 C s 14 2.469884 1 C s
72 -2.330323 3 C s 10 -2.226004 1 C s
41 1.544988 2 C py 69 -1.436133 3 C px
6 1.090819 1 C s 40 1.076100 2 C px
68 1.058039 3 C s 119 -0.921210 7 H s
Vector 63 Occ=0.000000D+00 E= 9.147622D-01
MO Center= 1.1D+00, -1.1D+00, 2.2D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.295782 3 C px 39 2.040431 2 C s
70 1.955933 3 C py 40 -1.875150 2 C px
73 -1.852033 3 C px 139 -1.753724 9 H s
44 1.647930 2 C px 141 1.645146 9 H s
14 1.554315 1 C s 129 1.526133 8 H s
Vector 64 Occ=0.000000D+00 E= 9.341305D-01
MO Center= -1.7D-01, 2.7D-02, -5.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 11.467248 2 C s 10 -7.966914 1 C s
14 4.508734 1 C s 41 -4.492028 2 C py
40 -4.249787 2 C px 68 -3.739351 3 C s
11 -3.261393 1 C px 69 3.078324 3 C px
72 -3.032647 3 C s 35 -2.663759 2 C s
Vector 65 Occ=0.000000D+00 E= 9.429636D-01
MO Center= -2.9D-01, 3.2D-01, -7.8D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.718542 1 C s 68 -1.731149 3 C s
41 -1.706436 2 C py 72 1.646698 3 C s
6 -1.222561 1 C s 42 -1.135458 2 C pz
39 -1.082253 2 C s 27 -0.933030 1 C dyy
40 0.907798 2 C px 45 0.746236 2 C py
Vector 66 Occ=0.000000D+00 E= 9.814842D-01
MO Center= 3.7D-01, 1.3D-02, -5.8D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.808972 1 C s 43 -2.884119 2 C s
40 -2.310683 2 C px 10 -1.971649 1 C s
39 1.717860 2 C s 68 1.698083 3 C s
44 1.485928 2 C px 11 -1.246920 1 C px
99 1.099922 5 H s 28 -1.036319 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.012590D+00
MO Center= 6.8D-01, -6.2D-01, 1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.955989 2 C s 41 -1.934658 2 C py
68 -1.675769 3 C s 71 -1.279326 3 C pz
42 1.186415 2 C pz 137 1.190095 8 H pz
12 1.151360 1 C py 10 -1.115389 1 C s
35 -0.897956 2 C s 99 -0.749959 5 H s
Vector 68 Occ=0.000000D+00 E= 1.030304D+00
MO Center= 7.9D-02, 3.0D-02, -3.9D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.154560 3 C s 43 -4.715270 2 C s
40 3.964768 2 C px 10 3.740936 1 C s
41 -2.818791 2 C py 68 -2.818939 3 C s
45 2.234668 2 C py 39 1.731386 2 C s
12 1.698868 1 C py 99 -1.569310 5 H s
Vector 69 Occ=0.000000D+00 E= 1.085964D+00
MO Center= -4.5D-01, 6.3D-02, 4.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.432216 2 C s 68 -6.390756 3 C s
14 -5.522308 1 C s 72 -4.923368 3 C s
45 -2.588143 2 C py 70 -2.332530 3 C py
35 2.294361 2 C s 40 1.790656 2 C px
53 1.610211 2 C dxx 12 -1.596219 1 C py
Vector 70 Occ=0.000000D+00 E= 1.119390D+00
MO Center= -7.3D-02, -8.5D-04, 4.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.810752 2 C s 10 -3.257912 1 C s
86 -1.729662 3 C dyz 41 -1.556206 2 C py
13 -1.514058 1 C pz 35 -1.366126 2 C s
42 1.346400 2 C pz 64 -1.307087 3 C s
14 -1.249565 1 C s 6 1.190556 1 C s
Vector 71 Occ=0.000000D+00 E= 1.142451D+00
MO Center= -3.2D-01, 9.7D-02, 9.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.222248 3 C s 13 3.042333 1 C pz
43 -2.941043 2 C s 45 2.688085 2 C py
10 2.380276 1 C s 40 2.265593 2 C px
41 -2.026432 2 C py 64 -1.977088 3 C s
82 -1.639064 3 C dxx 89 1.338827 4 H s
Vector 72 Occ=0.000000D+00 E= 1.168710D+00
MO Center= -2.9D-01, 4.2D-02, -6.8D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.920223 1 C s 43 -3.436257 2 C s
41 2.741493 2 C py 13 2.522806 1 C pz
12 -2.349479 1 C py 44 2.358895 2 C px
64 2.113717 3 C s 40 -1.964425 2 C px
109 -1.921359 6 H s 70 1.719986 3 C py
Vector 73 Occ=0.000000D+00 E= 1.176181D+00
MO Center= -4.9D-01, 4.6D-02, -2.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.415479 2 C s 68 -5.051899 3 C s
10 -4.433603 1 C s 14 -3.441895 1 C s
72 -3.141165 3 C s 12 2.951593 1 C py
39 2.754191 2 C s 40 -2.161910 2 C px
41 -2.071009 2 C py 64 1.821244 3 C s
Vector 74 Occ=0.000000D+00 E= 1.207641D+00
MO Center= -8.4D-01, 1.5D-01, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -6.487838 3 C s 10 6.181376 1 C s
11 4.359763 1 C px 72 4.372944 3 C s
43 -3.853961 2 C s 64 3.582527 3 C s
35 -3.049884 2 C s 56 -2.697427 2 C dyy
82 2.464344 3 C dxx 85 2.414107 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.231267D+00
MO Center= 5.1D-02, 5.9D-02, -3.7D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.579069 3 C s 43 -4.171310 2 C s
10 -3.993191 1 C s 69 -2.047050 3 C px
35 -1.987149 2 C s 70 1.980793 3 C py
14 1.956183 1 C s 6 1.873795 1 C s
41 1.783094 2 C py 29 1.726253 1 C dzz
Vector 76 Occ=0.000000D+00 E= 1.289985D+00
MO Center= 4.1D-01, 1.5D-02, 6.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.668987 3 C s 72 -1.604362 3 C s
83 -1.531489 3 C dxy 53 -1.490720 2 C dxx
130 -1.374026 8 H s 35 -1.298154 2 C s
129 1.218907 8 H s 85 -1.176536 3 C dyy
26 -1.155336 1 C dxz 74 -1.116955 3 C py
Vector 77 Occ=0.000000D+00 E= 1.306754D+00
MO Center= -1.1D-01, -5.8D-02, -5.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -12.039446 3 C s 10 11.553966 1 C s
72 9.697483 3 C s 43 -7.539715 2 C s
40 6.811645 2 C px 70 -4.996129 3 C py
39 4.281483 2 C s 41 -3.901093 2 C py
11 3.341092 1 C px 29 -2.549901 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.330060D+00
MO Center= -2.9D-01, 3.3D-01, 4.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.971826 1 C s 39 -4.507286 2 C s
40 3.798326 2 C px 14 -2.223421 1 C s
43 2.096866 2 C s 27 -2.008883 1 C dyy
72 -1.523214 3 C s 6 -1.424264 1 C s
35 1.348342 2 C s 13 1.264928 1 C pz
Vector 79 Occ=0.000000D+00 E= 1.358435D+00
MO Center= -3.4D-01, 2.9D-01, 5.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.671993 2 C s 68 4.308993 3 C s
10 -3.829050 1 C s 64 -2.281664 3 C s
82 -2.181401 3 C dxx 57 -2.058342 2 C dyz
43 -1.916907 2 C s 40 -1.884993 2 C px
100 1.799966 5 H s 85 -1.558552 3 C dyy
Vector 80 Occ=0.000000D+00 E= 1.385291D+00
MO Center= -1.1D-01, 1.5D-01, -3.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 15.666838 2 C s 43 -13.514207 2 C s
72 10.759287 3 C s 68 -9.747788 3 C s
41 -3.699056 2 C py 35 -3.219731 2 C s
70 -2.764314 3 C py 58 -2.742889 2 C dzz
56 -2.347832 2 C dyy 24 -2.298196 1 C dxx
Vector 81 Occ=0.000000D+00 E= 1.396174D+00
MO Center= -7.2D-01, 2.5D-01, -2.8D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.368643 3 C s 39 4.125297 2 C s
6 -2.994672 1 C s 24 -2.730725 1 C dxx
27 -2.722164 1 C dyy 10 2.417545 1 C s
13 -2.207333 1 C pz 40 -2.094233 2 C px
43 2.059008 2 C s 45 -1.877264 2 C py
Vector 82 Occ=0.000000D+00 E= 1.424230D+00
MO Center= 3.0D-01, 1.1D-01, -4.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.070993 2 C s 43 -7.251468 2 C s
72 5.431946 3 C s 99 -2.511272 5 H s
12 2.428612 1 C py 10 -2.341466 1 C s
129 2.161187 8 H s 83 -2.077395 3 C dxy
140 -1.823780 9 H s 69 1.792639 3 C px
Vector 83 Occ=0.000000D+00 E= 1.442102D+00
MO Center= -8.3D-01, 3.1D-01, 2.5D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.783952 1 C s 39 -4.271873 2 C s
28 -3.993429 1 C dyz 68 3.348454 3 C s
89 3.083884 4 H s 109 -2.651901 6 H s
6 -2.539891 1 C s 29 -2.370125 1 C dzz
13 2.236605 1 C pz 72 -2.144331 3 C s
Vector 84 Occ=0.000000D+00 E= 1.452064D+00
MO Center= 2.7D-01, 2.6D-02, 1.3D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.730671 2 C s 10 -4.226973 1 C s
41 -3.940857 2 C py 44 -3.866983 2 C px
43 -3.392343 2 C s 72 3.225392 3 C s
69 3.049197 3 C px 68 -2.989457 3 C s
74 2.910047 3 C py 29 2.894177 1 C dzz
Vector 85 Occ=0.000000D+00 E= 1.483106D+00
MO Center= 4.4D-01, -2.9D-01, 4.9D-02, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.047502 3 C s 10 9.390816 1 C s
39 -8.341181 2 C s 72 -5.994372 3 C s
85 -4.673292 3 C dyy 64 -4.346313 3 C s
35 3.891142 2 C s 6 -3.841082 1 C s
29 -3.388592 1 C dzz 82 -3.178702 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.509146D+00
MO Center= 4.6D-01, -9.0D-01, 1.2D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.340268 1 C s 68 7.976501 3 C s
44 5.826511 2 C px 43 -4.933714 2 C s
39 -4.598977 2 C s 130 -3.829731 8 H s
10 3.259717 1 C s 73 -2.748872 3 C px
121 -2.688202 7 H s 129 -2.680225 8 H s
Vector 87 Occ=0.000000D+00 E= 1.521268D+00
MO Center= -1.3D-01, 1.0D-01, -2.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.911034 2 C s 26 3.326603 1 C dxz
89 -3.087422 4 H s 14 2.926715 1 C s
55 2.440886 2 C dxz 43 -2.070794 2 C s
97 -1.879912 4 H pz 90 -1.757894 4 H s
44 1.614434 2 C px 13 -1.589820 1 C pz
Vector 88 Occ=0.000000D+00 E= 1.531944D+00
MO Center= 4.0D-02, 1.6D-01, 9.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.986292 2 C s 14 -10.852713 1 C s
39 -8.998497 2 C s 10 -6.128760 1 C s
72 -5.123191 3 C s 44 -4.991336 2 C px
73 4.094316 3 C px 45 -3.620613 2 C py
120 3.044840 7 H s 68 2.743967 3 C s
Vector 89 Occ=0.000000D+00 E= 1.547671D+00
MO Center= -4.4D-01, -1.0D-01, -3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.746319 1 C s 14 5.191147 1 C s
39 -4.463810 2 C s 110 -2.745808 6 H s
73 2.588783 3 C px 90 -2.542248 4 H s
83 -2.281356 3 C dxy 45 -2.248057 2 C py
120 2.246161 7 H s 129 2.056208 8 H s
Vector 90 Occ=0.000000D+00 E= 1.604009D+00
MO Center= -3.6D-01, 2.4D-02, -5.4D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.293315 2 C s 6 5.864887 1 C s
10 -5.643647 1 C s 14 5.235064 1 C s
68 -4.519767 3 C s 27 4.084287 1 C dyy
99 -3.819750 5 H s 43 -3.700137 2 C s
29 3.439484 1 C dzz 139 3.156959 9 H s
Vector 91 Occ=0.000000D+00 E= 1.691889D+00
MO Center= -3.7D-01, 3.2D-01, -1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.938915 1 C s 54 4.705477 2 C dxy
10 -4.383980 1 C s 68 4.391292 3 C s
6 4.286850 1 C s 72 -4.054060 3 C s
25 3.719539 1 C dxy 27 3.408819 1 C dyy
109 -3.021014 6 H s 24 2.727035 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.884133D+00
MO Center= 1.9D-01, -8.8D-02, -6.5D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.364985 7 H s 56 -7.555410 2 C dyy
82 6.812773 3 C dxx 139 -6.553353 9 H s
54 -6.212297 2 C dxy 10 -4.936502 1 C s
39 4.494919 2 C s 35 -4.417720 2 C s
68 -3.577738 3 C s 64 3.077363 3 C s
Vector 93 Occ=0.000000D+00 E= 1.972328D+00
MO Center= 4.6D-01, -4.2D-02, 3.8D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.602928 2 C dxx 64 -6.391121 3 C s
129 6.412568 8 H s 43 5.911100 2 C s
85 -5.897755 3 C dyy 6 -5.501111 1 C s
10 5.226936 1 C s 82 -5.230234 3 C dxx
14 -5.030217 1 C s 35 4.704699 2 C s
Vector 94 Occ=0.000000D+00 E= 2.620359D+00
MO Center= -1.0D+00, -2.9D-02, 2.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.137962 6 H s 39 2.472075 2 C s
68 -2.351652 3 C s 89 -1.868935 4 H s
119 1.652431 7 H s 139 -1.638690 9 H s
82 1.542074 3 C dxx 13 -1.480367 1 C pz
99 -1.421926 5 H s 41 -1.368120 2 C py
Vector 95 Occ=0.000000D+00 E= 2.648764D+00
MO Center= -1.0D+00, 6.1D-01, -1.8D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.738317 2 C s 72 -5.025132 3 C s
99 -3.431459 5 H s 39 -2.688498 2 C s
14 -2.135148 1 C s 89 1.906505 4 H s
12 1.547975 1 C py 45 -1.483408 2 C py
73 1.195186 3 C px 98 1.200559 5 H s
Vector 96 Occ=0.000000D+00 E= 2.736548D+00
MO Center= 3.6D-01, -2.5D-01, -1.9D-03, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.872931 7 H s 129 -3.763381 8 H s
10 -2.945818 1 C s 14 2.705172 1 C s
39 2.325199 2 C s 35 -1.937316 2 C s
64 1.901260 3 C s 72 -1.819487 3 C s
56 -1.749615 2 C dyy 82 1.410353 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768845D+00
MO Center= 4.4D-01, 3.2D-02, 7.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.407580 1 C s 43 -1.378007 2 C s
99 1.295919 5 H s 38 -1.172798 2 C pz
67 -1.017162 3 C pz 34 0.932349 2 C pz
68 0.865714 3 C s 26 0.834140 1 C dxz
63 0.810032 3 C pz 12 -0.722197 1 C py
Vector 98 Occ=0.000000D+00 E= 2.829914D+00
MO Center= 1.2D+00, -2.7D-01, 1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.424373 3 C s 139 4.726707 9 H s
43 -4.265408 2 C s 45 2.490480 2 C py
119 2.382837 7 H s 64 -2.192303 3 C s
68 -2.065480 3 C s 41 -2.047347 2 C py
85 -1.967386 3 C dyy 129 1.944178 8 H s
Vector 99 Occ=0.000000D+00 E= 2.887782D+00
MO Center= 5.9D-01, -3.2D-01, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.468717 6 H s 38 -1.219467 2 C pz
67 1.202266 3 C pz 43 -1.190112 2 C s
72 1.136946 3 C s 63 -0.870434 3 C pz
34 0.838688 2 C pz 14 0.781781 1 C s
139 0.780059 9 H s 129 0.737885 8 H s
Vector 100 Occ=0.000000D+00 E= 2.971590D+00
MO Center= 4.1D-01, -1.7D-01, 6.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.241663 2 C s 14 3.398438 1 C s
69 3.300896 3 C px 43 -3.239437 2 C s
129 3.211568 8 H s 41 -3.062719 2 C py
40 -2.452247 2 C px 119 2.158802 7 H s
10 -1.895566 1 C s 72 1.804518 3 C s
Vector 101 Occ=0.000000D+00 E= 3.023607D+00
MO Center= -7.6D-01, 9.6D-02, -1.6D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.460145 1 C s 6 -4.578959 1 C s
89 4.587115 4 H s 109 4.173290 6 H s
99 4.035024 5 H s 64 -3.427239 3 C s
35 2.898085 2 C s 129 2.882383 8 H s
139 2.865863 9 H s 119 -2.816114 7 H s
Vector 102 Occ=0.000000D+00 E= 3.099673D+00
MO Center= 3.1D-02, -8.5D-02, 9.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.514518 6 H s 12 1.211912 1 C py
64 -1.117549 3 C s 119 -1.113471 7 H s
129 1.115511 8 H s 82 -1.048773 3 C dxx
6 -1.042443 1 C s 139 1.038239 9 H s
35 0.984120 2 C s 51 -0.974837 2 C dyz
Vector 103 Occ=0.000000D+00 E= 3.143808D+00
MO Center= -2.6D-01, 6.7D-03, -8.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.342941 1 C s 43 2.222119 2 C s
72 -2.062351 3 C s 39 -1.868148 2 C s
119 -1.719563 7 H s 89 1.596788 4 H s
40 1.579492 2 C px 85 -1.454804 3 C dyy
35 1.376482 2 C s 99 -1.197797 5 H s
Vector 104 Occ=0.000000D+00 E= 3.163725D+00
MO Center= 1.6D-01, -4.2D-02, 5.6D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.804634 1 C s 53 2.136337 2 C dxx
119 -2.103282 7 H s 35 1.989309 2 C s
85 -1.736979 3 C dyy 40 1.651822 2 C px
70 -1.535514 3 C py 64 -1.288065 3 C s
139 1.143005 9 H s 36 1.122612 2 C px
Vector 105 Occ=0.000000D+00 E= 3.169461D+00
MO Center= 4.6D-01, -3.6D-01, 6.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.119061 4 H s 13 1.235511 1 C pz
26 -1.199128 1 C dxz 80 -1.045326 3 C dyz
10 -0.882537 1 C s 78 -0.805196 3 C dxz
49 -0.798245 2 C dxz 9 0.768942 1 C pz
86 0.586267 3 C dyz 29 -0.576460 1 C dzz
Vector 106 Occ=0.000000D+00 E= 3.194134D+00
MO Center= 2.7D-01, -9.4D-03, 1.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.141248 3 C s 64 -2.443342 3 C s
119 -2.300712 7 H s 139 1.922544 9 H s
10 1.872678 1 C s 82 -1.703567 3 C dxx
69 -1.520737 3 C px 99 -1.452435 5 H s
40 1.339402 2 C px 54 -1.308338 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.223577D+00
MO Center= -5.8D-01, 6.0D-02, -3.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.582489 3 C s 109 1.905192 6 H s
26 1.245091 1 C dxz 25 -1.123215 1 C dxy
28 1.101276 1 C dyz 83 -0.913496 3 C dxy
57 -0.902402 2 C dyz 41 0.879736 2 C py
20 -0.845021 1 C dxz 39 -0.803186 2 C s
Vector 108 Occ=0.000000D+00 E= 3.303660D+00
MO Center= 4.3D-02, 8.0D-02, -2.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.882555 2 C px 10 1.622596 1 C s
68 1.502704 3 C s 119 -1.480830 7 H s
69 -1.408517 3 C px 43 -1.391589 2 C s
83 -1.248793 3 C dxy 41 0.955971 2 C py
89 0.881016 4 H s 11 0.857276 1 C px
Vector 109 Occ=0.000000D+00 E= 3.377962D+00
MO Center= 4.5D-01, 2.2D-01, 2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.038833 1 C s 39 -2.841699 2 C s
40 2.731797 2 C px 85 -1.958796 3 C dyy
129 1.761031 8 H s 53 1.618522 2 C dxx
120 -1.544949 7 H s 35 1.496479 2 C s
45 1.461132 2 C py 72 1.459798 3 C s
Vector 110 Occ=0.000000D+00 E= 3.406651D+00
MO Center= -1.1D-01, -3.7D-02, -1.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.013156 1 C s 72 3.332139 3 C s
40 2.966530 2 C px 43 -2.906546 2 C s
11 1.749263 1 C px 39 -1.576234 2 C s
14 1.353133 1 C s 45 1.271990 2 C py
130 -1.174810 8 H s 68 -1.157140 3 C s
Vector 111 Occ=0.000000D+00 E= 3.422944D+00
MO Center= 1.6D-01, -9.3D-02, 1.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.206769 1 C s 68 -4.882604 3 C s
72 4.641297 3 C s 43 -3.185264 2 C s
40 2.646847 2 C px 11 2.466212 1 C px
6 -2.039985 1 C s 44 -1.870920 2 C px
41 -1.655852 2 C py 29 -1.609338 1 C dzz
Vector 112 Occ=0.000000D+00 E= 3.501038D+00
MO Center= -3.5D-01, 3.6D-02, -1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.914573 9 H s 68 -2.453519 3 C s
39 2.110134 2 C s 41 -1.866974 2 C py
64 -1.779596 3 C s 25 1.638575 1 C dxy
82 -1.574192 3 C dxx 65 -1.421810 3 C px
145 -1.426296 9 H px 129 1.272826 8 H s
Vector 113 Occ=0.000000D+00 E= 3.527880D+00
MO Center= -3.3D-01, 1.4D-01, -3.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.196602 6 H s 72 2.161899 3 C s
43 -1.893196 2 C s 99 -1.892037 5 H s
13 1.802518 1 C pz 129 1.658959 8 H s
27 1.637881 1 C dyy 9 1.555080 1 C pz
41 -1.470013 2 C py 6 1.427762 1 C s
Vector 114 Occ=0.000000D+00 E= 3.571896D+00
MO Center= -5.1D-01, 2.1D-01, -8.7D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.399430 1 C pz 89 2.253733 4 H s
109 -2.088674 6 H s 68 1.864261 3 C s
26 -1.805153 1 C dxz 39 -1.545885 2 C s
97 1.175983 4 H pz 13 1.153861 1 C pz
14 -0.963736 1 C s 64 -0.948970 3 C s
Vector 115 Occ=0.000000D+00 E= 3.594582D+00
MO Center= 1.3D-01, -1.5D-01, -8.8D-04, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.787952 2 C s 43 -2.342688 2 C s
89 2.296681 4 H s 66 -2.035623 3 C py
129 -1.983347 8 H s 119 -1.900894 7 H s
35 1.586258 2 C s 83 1.554163 3 C dxy
8 1.521331 1 C py 99 -1.441925 5 H s
Vector 116 Occ=0.000000D+00 E= 3.627596D+00
MO Center= -5.0D-01, 2.0D-01, -9.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.039830 5 H s 8 -2.532845 1 C py
12 -2.470411 1 C py 28 -2.270936 1 C dyz
109 -2.047596 6 H s 14 1.957683 1 C s
44 1.507860 2 C px 54 -1.482349 2 C dxy
129 -1.466691 8 H s 82 1.365965 3 C dxx
Vector 117 Occ=0.000000D+00 E= 3.662888D+00
MO Center= -1.1D-01, 3.9D-02, -3.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 4.354332 8 H s 64 -3.951377 3 C s
53 3.691188 2 C dxx 85 -3.596283 3 C dyy
119 -3.383751 7 H s 14 3.365590 1 C s
43 -3.253988 2 C s 39 3.010053 2 C s
83 -2.646731 3 C dxy 35 2.573527 2 C s
Vector 118 Occ=0.000000D+00 E= 3.671910D+00
MO Center= 2.1D-01, -6.9D-02, 4.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.550044 3 C s 139 -2.191377 9 H s
129 -2.101914 8 H s 82 2.036632 3 C dxx
109 -1.763639 6 H s 85 1.689239 3 C dyy
39 -1.562226 2 C s 43 1.564213 2 C s
53 -1.345461 2 C dxx 57 1.197134 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.724653D+00
MO Center= -1.4D-01, 1.5D-01, 4.4D-04, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -3.207024 7 H s 54 2.977246 2 C dxy
37 2.205253 2 C py 72 -1.778631 3 C s
25 1.732936 1 C dxy 43 1.722127 2 C s
99 1.570773 5 H s 56 1.438286 2 C dyy
139 -1.427593 9 H s 28 1.321111 1 C dyz
Vector 120 Occ=0.000000D+00 E= 3.777009D+00
MO Center= 1.9D-01, -9.6D-02, -1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 4.040062 2 C dxy 68 2.932118 3 C s
83 -2.750683 3 C dxy 139 2.525660 9 H s
41 2.452397 2 C py 39 -2.396971 2 C s
70 2.331713 3 C py 37 2.162589 2 C py
119 -2.120783 7 H s 14 1.977022 1 C s
Vector 121 Occ=0.000000D+00 E= 3.811900D+00
MO Center= -9.7D-01, 2.4D-01, -6.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.802958 2 C s 56 2.255423 2 C dyy
119 -2.121651 7 H s 14 -1.935479 1 C s
72 -1.713769 3 C s 129 -1.716616 8 H s
35 1.348063 2 C s 83 1.350342 3 C dxy
6 1.179851 1 C s 39 -1.112281 2 C s
Vector 122 Occ=0.000000D+00 E= 3.836106D+00
MO Center= 9.4D-02, -4.4D-02, 4.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 -3.605241 9 H s 82 3.331336 3 C dxx
56 -2.809414 2 C dyy 119 2.729864 7 H s
65 1.800777 3 C px 6 -1.709323 1 C s
64 1.492699 3 C s 54 -1.466861 2 C dxy
89 1.344351 4 H s 29 -1.335027 1 C dzz
Vector 123 Occ=0.000000D+00 E= 3.937355D+00
MO Center= 9.8D-01, -2.9D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.905167 2 C s 55 0.720240 2 C dxz
72 -0.701381 3 C s 134 0.678228 8 H pz
124 0.668207 7 H pz 144 0.628233 9 H pz
127 -0.583948 7 H pz 137 -0.586800 8 H pz
14 -0.564087 1 C s 86 -0.514637 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.947786D+00
MO Center= 6.2D-01, -4.0D-01, 1.4D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.404365 1 C s 43 -1.183567 2 C s
10 1.159760 1 C s 68 -1.036397 3 C s
65 -0.840983 3 C px 53 0.795607 2 C dxx
143 0.757133 9 H py 56 -0.743781 2 C dyy
139 0.722706 9 H s 6 -0.701959 1 C s
Vector 125 Occ=0.000000D+00 E= 3.959805D+00
MO Center= -1.0D+00, -1.5D-02, -2.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.357139 3 C s 43 -1.113546 2 C s
72 0.856192 3 C s 39 -0.744554 2 C s
26 0.737621 1 C dxz 92 -0.730914 4 H px
9 -0.659533 1 C pz 112 0.652816 6 H px
95 0.582361 4 H px 41 0.556622 2 C py
Vector 126 Occ=0.000000D+00 E= 3.995380D+00
MO Center= 1.0D+00, -9.9D-01, 1.9D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.876246 3 C dxz 78 0.867250 3 C dxz
134 0.738165 8 H pz 144 -0.718950 9 H pz
137 -0.656196 8 H pz 147 0.651702 9 H pz
86 -0.615628 3 C dyz 80 0.603880 3 C dyz
72 0.438376 3 C s 129 -0.285493 8 H s
Vector 127 Occ=0.000000D+00 E= 4.011065D+00
MO Center= 7.5D-01, 2.6D-01, 6.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.094690 2 C s 72 -0.973307 3 C s
124 0.853881 7 H pz 127 -0.783284 7 H pz
57 0.769790 2 C dyz 51 -0.695532 2 C dyz
144 -0.525370 9 H pz 147 0.487570 9 H pz
134 -0.476726 8 H pz 42 0.461996 2 C pz
Vector 128 Occ=0.000000D+00 E= 4.046700D+00
MO Center= -6.9D-01, 2.7D-01, -5.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.924740 1 C s 39 -2.984133 2 C s
72 -2.068704 3 C s 68 2.056338 3 C s
119 1.474176 7 H s 11 -1.393603 1 C px
36 -1.377532 2 C px 7 -1.319757 1 C px
139 -1.242617 9 H s 110 -1.222192 6 H s
Vector 129 Occ=0.000000D+00 E= 4.074047D+00
MO Center= -8.8D-01, 4.6D-01, 6.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -3.965043 3 C s 43 3.666573 2 C s
45 -1.865787 2 C py 54 1.794596 2 C dxy
82 -1.213043 3 C dxx 139 1.154002 9 H s
39 -1.109461 2 C s 40 -1.080928 2 C px
6 1.063377 1 C s 73 0.929675 3 C px
Vector 130 Occ=0.000000D+00 E= 4.112813D+00
MO Center= -9.3D-01, 5.5D-01, -9.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.409551 2 C s 10 -1.087935 1 C s
35 -0.938959 2 C s 40 -0.917745 2 C px
13 0.886851 1 C pz 56 -0.888761 2 C dyy
119 0.859535 7 H s 68 -0.845549 3 C s
28 0.764609 1 C dyz 104 0.743455 5 H pz
Vector 131 Occ=0.000000D+00 E= 4.119814D+00
MO Center= -3.8D-01, -1.4D-01, 1.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.165179 2 C s 10 -1.585528 1 C s
40 -1.456767 2 C px 68 -1.218765 3 C s
56 -1.166242 2 C dyy 35 -1.088033 2 C s
27 1.065194 1 C dyy 119 0.956214 7 H s
69 0.861819 3 C px 64 0.839857 3 C s
Vector 132 Occ=0.000000D+00 E= 4.161341D+00
MO Center= -4.6D-01, 1.8D-01, -3.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -1.680579 7 H s 56 1.621131 2 C dyy
129 -1.476637 8 H s 54 1.445237 2 C dxy
85 1.423223 3 C dyy 53 -1.281748 2 C dxx
12 -1.194231 1 C py 83 1.132999 3 C dxy
40 1.065310 2 C px 39 -0.974356 2 C s
Vector 133 Occ=0.000000D+00 E= 4.208521D+00
MO Center= -3.5D-01, 5.5D-01, -5.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.600198 1 C s 68 -3.389506 3 C s
40 2.176274 2 C px 41 -1.776469 2 C py
11 1.677909 1 C px 72 1.417638 3 C s
70 -1.259566 3 C py 54 0.810315 2 C dxy
44 -0.792573 2 C px 122 0.781602 7 H px
Vector 134 Occ=0.000000D+00 E= 4.252920D+00
MO Center= 1.4D-02, -1.7D-01, -5.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.675377 3 C s 39 5.555158 2 C s
72 2.479173 3 C s 43 -2.331860 2 C s
41 -2.318361 2 C py 35 -2.286431 2 C s
64 2.283976 3 C s 119 2.145116 7 H s
53 -1.891478 2 C dxx 70 -1.885025 3 C py
Vector 135 Occ=0.000000D+00 E= 4.435702D+00
MO Center= 4.9D-03, 4.8D-03, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.276667 2 C s 139 2.838948 9 H s
68 -2.444463 3 C s 14 2.362621 1 C s
43 -2.292865 2 C s 82 -2.118448 3 C dxx
119 -1.946164 7 H s 129 1.702946 8 H s
54 1.446115 2 C dxy 145 -1.271565 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641247D+00
MO Center= 7.1D-01, -3.6D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.311911 1 C s 43 -3.755647 2 C s
129 -2.379727 8 H s 68 2.332637 3 C s
44 1.907090 2 C px 53 -1.884454 2 C dxx
85 1.893322 3 C dyy 35 -1.751604 2 C s
139 -1.687963 9 H s 6 1.509402 1 C s
Vector 137 Occ=0.000000D+00 E= 4.904475D+00
MO Center= 6.4D-02, 3.2D-01, -5.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 2.063892 2 C dxx 6 -1.871971 1 C s
139 1.790438 9 H s 7 -1.652214 1 C px
10 1.575712 1 C s 24 -1.554064 1 C dxx
36 -1.427453 2 C px 64 -1.359634 3 C s
82 -1.349360 3 C dxx 14 -1.317798 1 C s
Vector 138 Occ=0.000000D+00 E= 5.063875D+00
MO Center= -8.8D-01, -1.0D-01, -1.4D-01, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.301887 2 C px 9 1.230690 1 C pz
72 -1.181301 3 C s 14 0.970177 1 C s
89 0.878387 4 H s 20 -0.846467 1 C dxz
74 -0.833722 3 C py 109 -0.830703 6 H s
22 -0.766589 1 C dyz 94 0.720687 4 H pz
Vector 139 Occ=0.000000D+00 E= 5.076367D+00
MO Center= -4.1D-01, -6.4D-02, -1.4D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.910078 2 C s 72 -2.249398 3 C s
73 1.488298 3 C px 119 1.377843 7 H s
14 -1.193961 1 C s 45 -1.186941 2 C py
44 -1.033521 2 C px 130 0.944901 8 H s
99 -0.915806 5 H s 56 -0.900633 2 C dyy
Vector 140 Occ=0.000000D+00 E= 5.140415D+00
MO Center= -6.4D-01, 7.7D-02, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.564887 2 C dxy 119 -1.499152 7 H s
8 1.365218 1 C py 66 1.346324 3 C py
44 1.168893 2 C px 82 -1.002220 3 C dxx
139 0.966731 9 H s 14 0.915083 1 C s
37 0.857574 2 C py 19 -0.811449 1 C dxy
Vector 141 Occ=0.000000D+00 E= 5.191663D+00
MO Center= 9.1D-01, -8.4D-03, 9.8D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.363551 2 C py 66 2.069696 3 C py
43 -2.046499 2 C s 83 -1.929623 3 C dxy
65 -1.825084 3 C px 35 -1.502045 2 C s
39 1.391677 2 C s 54 1.363147 2 C dxy
72 1.318950 3 C s 56 -1.284910 2 C dyy
Vector 142 Occ=0.000000D+00 E= 8.651211D+00
MO Center= 6.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.336602 3 C s 39 4.633873 2 C s
35 4.477151 2 C s 43 -4.333041 2 C s
68 3.412949 3 C s 14 2.781505 1 C s
76 -2.282633 3 C dxx 79 -2.256713 3 C dyy
81 -2.261574 3 C dzz 47 -2.229527 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.812222D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.049356 1 C s 6 6.594539 1 C s
21 -3.154015 1 C dyy 23 -3.163019 1 C dzz
18 -3.122764 1 C dxx 27 -2.519657 1 C dyy
43 -2.454743 2 C s 29 -2.422937 1 C dzz
24 -2.402674 1 C dxx 2 -1.789771 1 C s
Vector 144 Occ=0.000000D+00 E= 8.952156D+00
MO Center= 6.1D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.829533 2 C s 68 -5.914268 3 C s
35 4.372481 2 C s 64 -4.284416 3 C s
72 3.320299 3 C s 43 -3.258023 2 C s
10 -2.512888 1 C s 50 -2.304899 2 C dyy
52 -2.293835 2 C dzz 47 -2.260172 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463096D+01
MO Center= 6.7D-01, -2.4D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.126250 2 C s 39 5.060962 2 C s
64 4.946563 3 C s 68 4.564401 3 C s
35 3.539125 2 C s 14 3.311057 1 C s
60 -3.263462 3 C s 31 -2.901704 2 C s
53 -2.034190 2 C dxx 56 -2.011784 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531480D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.583522 1 C s 6 5.799940 1 C s
2 -4.453075 1 C s 27 -2.813139 1 C dyy
23 -2.732680 1 C dzz 21 -2.713932 1 C dyy
18 -2.679465 1 C dxx 24 -2.655495 1 C dxx
29 -2.604476 1 C dzz 39 -2.517079 2 C s
Vector 147 Occ=0.000000D+00 E= 3.563025D+01
MO Center= 6.5D-01, -1.4D-01, 7.5D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.243405 2 C s 68 -6.954712 3 C s
43 -4.846968 2 C s 72 4.472915 3 C s
35 4.175608 2 C s 64 -3.783820 3 C s
31 -3.397460 2 C s 60 3.066687 3 C s
53 -2.434709 2 C dxx 58 -2.326340 2 C dzz
center of mass
--------------
x = 0.05158154 y = -0.00366151 z = 0.00536155
moments of inertia (a.u.)
------------------
69.574093941838 59.709474846939 -19.419020831902
59.709474846939 165.221725183148 9.939962552855
-19.419020831902 9.939962552855 218.317115922351
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.141682 -0.070841 -0.070841 0.000000
1 0 1 0 0.073804 0.036902 0.036902 -0.000000
1 0 0 1 -0.027703 -0.013852 -0.013852 0.000000
2 2 0 0 -14.626951 -58.024798 -58.024798 101.422644
2 1 1 0 0.046113 17.850030 17.850030 -35.653947
2 1 0 1 0.199493 -6.001514 -6.001514 12.202522
2 0 2 0 -14.249180 -28.868025 -28.868025 43.486870
2 0 1 1 -0.152781 3.063659 3.063659 -6.280098
2 0 0 2 -16.349205 -11.784318 -11.784318 7.219431
Task times cpu: 17.6s wall: 18.1s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17394521 0.38074204 -0.14342454
2 C 6.0000 0.31645979 0.35078104 0.00577746
3 C 6.0000 1.05030579 -0.74536196 0.15737846
4 H 1.0000 -1.46953421 0.25521604 -1.18752354
5 H 1.0000 -1.57762021 1.34292904 0.18229546
6 H 1.0000 -1.65071521 -0.40329296 0.44433846
7 H 1.0000 0.81593679 1.31495904 -0.00503954
8 H 1.0000 0.60052279 -1.73074596 0.17667946
9 H 1.0000 2.12448779 -0.69603196 0.27086146
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8563847576
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62063
18 Bend 4 1 6 108.32885
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -86.58221
24 Torsion 3 2 1 5 154.99783
25 Torsion 3 2 1 6 34.48322
26 Torsion 4 1 2 7 93.97582
27 Torsion 5 1 2 7 -24.44414
28 Torsion 6 1 2 7 -144.95875
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17394521 0.38074204 -0.14342454
C 0.31645979 0.35078104 0.00577746
C 1.05030579 -0.74536196 0.15737846
H -1.46953421 0.25521604 -1.18752354
H -1.57762021 1.34292904 0.18229546
H -1.65071521 -0.40329296 0.44433846
H 0.81593679 1.31495904 -0.00503954
H 0.60052279 -1.73074596 0.17667946
H 2.12448779 -0.69603196 0.27086146
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1155.8
Time prior to 1st pass: 1155.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9495047495 -1.89D+02 3.96D-04 8.11D-03 1160.1
d= 0,ls=0.0,diis 2 -117.9510324356 -1.53D-03 5.79D-05 5.49D-05 1164.4
d= 0,ls=0.0,diis 3 -117.9510484051 -1.60D-05 1.25D-05 1.96D-06 1168.7
d= 0,ls=0.0,diis 4 -117.9510482306 1.74D-07 6.12D-06 3.62D-06 1172.9
Total DFT energy = -117.951048230553
One electron energy = -297.133249644510
Coulomb energy = 126.835431913391
Exchange-Corr. energy = -18.509615257020
Nuclear repulsion energy = 70.856384757586
Numeric. integr. density = 23.999998769662
Total iterative time = 17.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017859D+01
MO Center= 3.2D-01, 3.5D-01, 5.9D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564826 2 C s 31 0.452879 2 C s
39 0.068885 2 C s 43 -0.049189 2 C s
35 0.030004 2 C s 72 0.026460 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016896D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565120 1 C s 2 0.452973 1 C s
10 0.058267 1 C s 6 0.035346 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016269D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564846 3 C s 60 0.452949 3 C s
68 0.058371 3 C s 64 0.036642 3 C s
Vector 4 Occ=2.000000D+00 E=-7.908298D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343947 2 C s 64 0.256465 3 C s
6 0.253779 1 C s 39 0.137492 2 C s
31 -0.128650 2 C s 68 0.097998 3 C s
60 -0.096657 3 C s 2 -0.093505 1 C s
30 -0.086638 2 C s 10 0.082013 1 C s
Vector 5 Occ=2.000000D+00 E=-6.896441D-01
MO Center= -2.6D-01, 8.2D-03, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341080 1 C s 64 -0.307745 3 C s
10 0.149876 1 C s 2 -0.126036 1 C s
68 -0.116294 3 C s 36 -0.111743 2 C px
60 0.110562 3 C s 99 0.086432 5 H s
1 -0.084092 1 C s 32 -0.080062 2 C px
Vector 6 Occ=2.000000D+00 E=-5.573412D-01
MO Center= 3.8D-01, -7.7D-02, 4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301253 2 C s 64 -0.232962 3 C s
119 0.139046 7 H s 39 0.133540 2 C s
6 -0.130196 1 C s 129 -0.116415 8 H s
66 0.115279 3 C py 118 0.114378 7 H s
68 -0.109862 3 C s 31 -0.101759 2 C s
Vector 7 Occ=2.000000D+00 E=-4.709752D-01
MO Center= 4.6D-01, -2.2D-02, 8.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.205069 3 C px 139 0.172932 9 H s
37 0.160878 2 C py 61 0.151330 3 C px
138 0.125102 9 H s 8 0.123864 1 C py
119 0.122105 7 H s 33 0.118818 2 C py
99 0.112320 5 H s 69 0.097534 3 C px
Vector 8 Occ=2.000000D+00 E=-4.275878D-01
MO Center= 1.1D-02, -3.5D-01, 5.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224318 3 C py 129 -0.182719 8 H s
36 0.172968 2 C px 62 0.164840 3 C py
7 -0.156922 1 C px 128 -0.125487 8 H s
32 0.121426 2 C px 37 -0.120182 2 C py
109 0.116875 6 H s 8 -0.115641 1 C py
Vector 9 Occ=2.000000D+00 E=-4.181590D-01
MO Center= -1.1D+00, 2.9D-01, -3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275257 1 C pz 89 -0.221490 4 H s
5 0.196597 1 C pz 13 0.167240 1 C pz
88 -0.156399 4 H s 109 0.139343 6 H s
38 0.106751 2 C pz 108 0.096704 6 H s
90 -0.094285 4 H s 99 0.092271 5 H s
Vector 10 Occ=2.000000D+00 E=-3.760971D-01
MO Center= -5.3D-01, 3.0D-01, 6.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.223100 1 C py 99 0.203253 5 H s
4 0.159727 1 C py 65 -0.156785 3 C px
12 0.149588 1 C py 98 0.146035 5 H s
109 -0.132293 6 H s 37 -0.124775 2 C py
139 -0.121250 9 H s 61 -0.114727 3 C px
Vector 11 Occ=2.000000D+00 E=-3.486624D-01
MO Center= 3.1D-01, -1.7D-02, 5.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.182341 7 H s 7 0.172859 1 C px
36 -0.165803 2 C px 129 -0.143909 8 H s
139 0.134172 9 H s 37 -0.132223 2 C py
118 -0.132785 7 H s 3 0.119394 1 C px
65 0.115260 3 C px 32 -0.113984 2 C px
Vector 12 Occ=2.000000D+00 E=-2.620606D-01
MO Center= 5.3D-01, -2.0D-01, 3.7D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274626 3 C pz 38 0.253066 2 C pz
71 0.234938 3 C pz 42 0.212952 2 C pz
63 0.183024 3 C pz 34 0.167636 2 C pz
89 0.105801 4 H s 90 0.094136 4 H s
9 -0.082888 1 C pz 88 0.069304 4 H s
Vector 13 Occ=0.000000D+00 E=-4.559940D-03
MO Center= -6.1D-01, 4.8D-01, -3.8D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.819401 1 C s 43 -3.732847 2 C s
72 2.630644 3 C s 44 1.699435 2 C px
121 -1.513449 7 H s 45 1.192693 2 C py
131 -1.085637 8 H s 101 -1.062845 5 H s
111 -0.983878 6 H s 91 -0.936589 4 H s
Vector 14 Occ=0.000000D+00 E=-4.299911D-03
MO Center= 4.6D-01, -3.6D-01, -4.5D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 0.805379 4 H s 75 -0.718501 3 C pz
46 0.653396 2 C pz 111 -0.628021 6 H s
72 0.586790 3 C s 14 -0.545707 1 C s
42 0.395280 2 C pz 71 -0.349157 3 C pz
45 0.329267 2 C py 44 -0.287435 2 C px
Vector 15 Occ=0.000000D+00 E= 1.533910D-02
MO Center= 4.9D-01, 4.4D-01, 6.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.228234 1 C s 121 2.503525 7 H s
72 -2.302706 3 C s 141 1.678287 9 H s
43 -1.391620 2 C s 111 -1.372734 6 H s
45 -1.274965 2 C py 91 -1.001156 4 H s
101 -0.600376 5 H s 131 -0.582318 8 H s
Vector 16 Occ=0.000000D+00 E= 1.728957D-02
MO Center= 4.6D-01, -7.6D-01, 2.4D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.914468 3 C s 131 -2.386730 8 H s
43 -2.349549 2 C s 101 1.608608 5 H s
141 -1.393356 9 H s 121 1.171292 7 H s
15 0.528974 1 C px 74 -0.503252 3 C py
16 -0.396666 1 C py 44 0.371082 2 C px
Vector 17 Occ=0.000000D+00 E= 3.670999D-02
MO Center= -1.3D+00, 5.1D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.430199 2 C s 72 -5.696590 3 C s
91 -4.083112 4 H s 101 2.553554 5 H s
111 1.793102 6 H s 45 -1.769776 2 C py
73 1.721246 3 C px 17 -1.688381 1 C pz
14 -1.468099 1 C s 46 0.834551 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.552852D-02
MO Center= 8.6D-01, -2.8D-01, 1.2D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.963551 9 H s 43 5.200484 2 C s
131 -4.935444 8 H s 121 -4.908281 7 H s
73 -3.565657 3 C px 44 3.360747 2 C px
74 -3.005622 3 C py 72 -2.629625 3 C s
45 1.917993 2 C py 101 1.411052 5 H s
Vector 19 Occ=0.000000D+00 E= 5.393629D-02
MO Center= -9.8D-01, -3.9D-01, 7.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.290973 6 H s 101 -3.660873 5 H s
43 -3.618749 2 C s 131 -3.381686 8 H s
72 2.280995 3 C s 73 -1.682701 3 C px
16 1.625797 1 C py 141 1.574283 9 H s
14 1.553933 1 C s 44 1.206131 2 C px
Vector 20 Occ=0.000000D+00 E= 7.978631D-02
MO Center= -8.4D-01, -1.8D-02, 6.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.260186 1 C s 72 -2.882764 3 C s
44 2.750312 2 C px 15 2.604636 1 C px
91 2.366178 4 H s 17 1.875426 1 C pz
131 -1.772565 8 H s 74 -1.577294 3 C py
45 -1.504566 2 C py 121 -1.506404 7 H s
Vector 21 Occ=0.000000D+00 E= 8.804647D-02
MO Center= 2.6D-01, -2.4D-01, -2.5D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.214828 2 C s 72 -8.928891 3 C s
45 -4.291761 2 C py 14 -4.222053 1 C s
111 2.704076 6 H s 16 2.566726 1 C py
121 2.341399 7 H s 73 2.147451 3 C px
74 -1.925521 3 C py 101 -1.505608 5 H s
Vector 22 Occ=0.000000D+00 E= 8.962120D-02
MO Center= 2.0D-01, -2.1D-01, -5.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.392177 2 C s 72 -16.124351 3 C s
14 -13.666620 1 C s 45 -7.514853 2 C py
121 6.307155 7 H s 73 5.259388 3 C px
15 -4.253880 1 C px 44 -4.273581 2 C px
141 -3.177898 9 H s 101 -2.717202 5 H s
Vector 23 Occ=0.000000D+00 E= 1.047597D-01
MO Center= -3.9D-01, 9.8D-01, -4.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.306289 2 C s 14 -11.508818 1 C s
72 -6.913197 3 C s 15 -3.554439 1 C px
45 -3.568619 2 C py 73 3.455920 3 C px
111 -3.422089 6 H s 141 -3.157096 9 H s
44 -2.989346 2 C px 131 2.957642 8 H s
Vector 24 Occ=0.000000D+00 E= 1.149363D-01
MO Center= 2.0D-01, 1.8D-01, 2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.482371 1 C s 43 -8.200141 2 C s
44 6.352158 2 C px 72 -4.525243 3 C s
16 2.979736 1 C py 73 -2.837398 3 C px
45 -2.650336 2 C py 15 2.093415 1 C px
141 1.662651 9 H s 68 -1.386966 3 C s
Vector 25 Occ=0.000000D+00 E= 1.230508D-01
MO Center= -8.6D-01, 4.9D-01, -7.0D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.397831 1 C s 101 -3.387527 5 H s
44 3.030825 2 C px 111 -2.969275 6 H s
72 2.744794 3 C s 141 -2.505253 9 H s
91 -2.314115 4 H s 39 -1.349442 2 C s
74 -1.191036 3 C py 68 -1.162531 3 C s
Vector 26 Occ=0.000000D+00 E= 1.374564D-01
MO Center= 3.5D-01, 5.4D-01, 7.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.480385 1 C s 121 6.011371 7 H s
72 -5.266584 3 C s 45 -4.186438 2 C py
43 -3.448572 2 C s 111 -2.952011 6 H s
131 -2.128021 8 H s 141 2.019089 9 H s
74 -1.777308 3 C py 39 1.582361 2 C s
Vector 27 Occ=0.000000D+00 E= 1.387032D-01
MO Center= 3.2D-01, -2.3D-01, -2.9D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.849630 1 C s 72 -13.225535 3 C s
44 12.177845 2 C px 74 -6.702289 3 C py
15 6.309964 1 C px 131 -4.133876 8 H s
43 -3.960654 2 C s 17 3.597254 1 C pz
91 3.321461 4 H s 121 -2.647723 7 H s
Vector 28 Occ=0.000000D+00 E= 1.414842D-01
MO Center= 3.0D-01, -3.7D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.501950 3 C s 14 12.105134 1 C s
44 5.218903 2 C px 101 -4.209572 5 H s
141 3.896131 9 H s 91 2.687550 4 H s
131 2.553396 8 H s 17 2.401711 1 C pz
16 2.271462 1 C py 68 2.241271 3 C s
Vector 29 Occ=0.000000D+00 E= 1.461472D-01
MO Center= 5.0D-01, -8.4D-01, -9.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.022469 1 C s 72 -14.012516 3 C s
44 12.846269 2 C px 74 -8.407222 3 C py
131 -7.285672 8 H s 15 6.194933 1 C px
111 5.252692 6 H s 45 -4.980795 2 C py
46 4.492146 2 C pz 16 3.576380 1 C py
Vector 30 Occ=0.000000D+00 E= 1.592017D-01
MO Center= 7.2D-01, -3.2D-01, 8.8D-03, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 15.687681 3 C s 73 -11.169851 3 C px
14 -10.666050 1 C s 45 10.112172 2 C py
141 9.620121 9 H s 131 -7.767657 8 H s
121 -7.589424 7 H s 15 -3.719452 1 C px
91 3.109905 4 H s 74 -2.364639 3 C py
Vector 31 Occ=0.000000D+00 E= 1.664589D-01
MO Center= 1.1D-01, 3.2D-02, -4.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -41.709670 3 C s 43 38.082208 2 C s
44 10.677014 2 C px 74 -10.207670 3 C py
45 -8.317556 2 C py 91 -5.286414 4 H s
14 5.164261 1 C s 17 -4.050720 1 C pz
101 3.988894 5 H s 111 3.553362 6 H s
Vector 32 Occ=0.000000D+00 E= 1.818993D-01
MO Center= -1.0D+00, 3.7D-01, 4.5D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.239632 3 C s 43 -7.666400 2 C s
45 7.053870 2 C py 111 -4.929866 6 H s
121 -4.758921 7 H s 74 3.999712 3 C py
131 3.358296 8 H s 101 3.070416 5 H s
16 -2.835639 1 C py 100 -2.217726 5 H s
Vector 33 Occ=0.000000D+00 E= 2.065191D-01
MO Center= -2.1D-01, -3.0D-01, 5.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.980275 3 C s 14 -16.882156 1 C s
44 -11.766512 2 C px 43 -8.614242 2 C s
45 8.566080 2 C py 74 7.532592 3 C py
15 -5.424859 1 C px 68 -3.284922 3 C s
73 -2.731553 3 C px 130 2.600688 8 H s
Vector 34 Occ=0.000000D+00 E= 2.148958D-01
MO Center= 2.8D-01, 3.3D-01, 9.9D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.577001 2 C s 14 18.578121 1 C s
72 9.155524 3 C s 44 5.368683 2 C px
15 5.312961 1 C px 45 4.745486 2 C py
141 -3.275405 9 H s 140 -3.175972 9 H s
121 -3.009601 7 H s 39 2.979426 2 C s
Vector 35 Occ=0.000000D+00 E= 2.172038D-01
MO Center= 1.1D-01, -3.3D-02, -2.8D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 62.180191 2 C s 72 -43.943406 3 C s
14 -26.406461 1 C s 45 -13.398725 2 C py
73 8.716888 3 C px 15 -6.622615 1 C px
44 -5.722119 2 C px 74 -5.087356 3 C py
121 4.919117 7 H s 131 3.210061 8 H s
Vector 36 Occ=0.000000D+00 E= 2.571598D-01
MO Center= -4.6D-01, 2.2D-01, -1.9D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 32.450905 1 C s 44 15.810422 2 C px
43 -12.828090 2 C s 72 -8.858540 3 C s
15 7.862658 1 C px 74 -6.419669 3 C py
121 -6.012574 7 H s 73 -5.493544 3 C px
131 -5.503176 8 H s 141 4.810083 9 H s
Vector 37 Occ=0.000000D+00 E= 2.883757D-01
MO Center= -1.0D+00, 3.5D-01, -3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.225627 1 C s 43 -10.891446 2 C s
10 8.167971 1 C s 73 6.853867 3 C px
45 -6.456255 2 C py 39 -5.990720 2 C s
121 5.618404 7 H s 72 -5.330228 3 C s
90 -5.127998 4 H s 141 -5.078086 9 H s
Vector 38 Occ=0.000000D+00 E= 3.463282D-01
MO Center= 2.7D-01, -1.5D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.625585 1 C s 43 -14.169053 2 C s
44 14.003622 2 C px 73 -11.877687 3 C px
45 9.021270 2 C py 131 -7.589106 8 H s
121 -7.027998 7 H s 141 6.920780 9 H s
74 -6.878529 3 C py 72 6.840783 3 C s
Vector 39 Occ=0.000000D+00 E= 3.627958D-01
MO Center= 4.0D-01, -5.0D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.344100 3 C s 68 -9.202124 3 C s
39 7.925939 2 C s 14 -6.745509 1 C s
43 -6.378727 2 C s 44 -6.325133 2 C px
74 4.951228 3 C py 41 -4.377972 2 C py
70 -3.961306 3 C py 45 3.429776 2 C py
Vector 40 Occ=0.000000D+00 E= 4.088971D-01
MO Center= 6.9D-02, 1.7D-01, -7.7D-04, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.818337 2 C s 72 -9.516149 3 C s
45 -6.027176 2 C py 68 -6.016979 3 C s
14 -3.415072 1 C s 121 3.103664 7 H s
73 2.630748 3 C px 64 2.423504 3 C s
110 -1.896937 6 H s 120 1.658352 7 H s
Vector 41 Occ=0.000000D+00 E= 4.298127D-01
MO Center= -2.9D-01, 6.8D-02, 1.0D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.307230 2 C s 14 -8.738081 1 C s
39 -5.654550 2 C s 73 -4.372420 3 C px
141 3.731730 9 H s 10 -3.615032 1 C s
35 2.608521 2 C s 121 -2.601844 7 H s
130 -2.466246 8 H s 15 -2.245056 1 C px
Vector 42 Occ=0.000000D+00 E= 4.375912D-01
MO Center= 8.0D-02, 1.7D-01, -1.2D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.417373 3 C s 43 -10.581052 2 C s
10 5.985522 1 C s 14 5.033122 1 C s
45 4.729049 2 C py 74 3.785988 3 C py
121 -2.823065 7 H s 100 -2.738393 5 H s
39 -2.639516 2 C s 120 -2.640079 7 H s
Vector 43 Occ=0.000000D+00 E= 4.602905D-01
MO Center= -8.9D-01, 3.7D-01, -1.6D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.626592 2 C s 72 -9.002811 3 C s
45 -4.566089 2 C py 68 -4.035479 3 C s
17 -3.450052 1 C pz 111 3.230475 6 H s
74 -3.143272 3 C py 44 2.661766 2 C px
91 -2.192343 4 H s 16 2.165861 1 C py
Vector 44 Occ=0.000000D+00 E= 4.787423D-01
MO Center= -3.6D-01, 5.2D-02, -1.8D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.440965 2 C s 72 -3.737106 3 C s
39 -3.453081 2 C s 16 -2.886952 1 C py
73 2.834611 3 C px 101 2.221796 5 H s
141 -1.962514 9 H s 74 -1.556908 3 C py
100 1.215583 5 H s 140 -1.205953 9 H s
Vector 45 Occ=0.000000D+00 E= 5.029069D-01
MO Center= 3.5D-01, -4.0D-01, 1.1D-01, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.451125 3 C s 43 21.515971 2 C s
45 -7.674864 2 C py 10 -7.244270 1 C s
14 -5.859696 1 C s 73 2.769349 3 C px
121 2.762693 7 H s 140 2.502337 9 H s
39 2.370830 2 C s 74 -2.167009 3 C py
Vector 46 Occ=0.000000D+00 E= 5.239918D-01
MO Center= -9.8D-03, -5.2D-02, -1.2D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.597919 1 C s 43 -7.421337 2 C s
14 6.653013 1 C s 39 -4.411431 2 C s
6 -3.586855 1 C s 120 3.274348 7 H s
130 -2.683326 8 H s 45 -2.669028 2 C py
90 -2.279715 4 H s 27 -2.078591 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.295839D-01
MO Center= 5.3D-01, 1.0D-01, 5.7D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.786333 2 C s 72 -5.251835 3 C s
68 1.917914 3 C s 13 -1.664072 1 C pz
90 -1.266857 4 H s 100 1.268476 5 H s
73 1.248553 3 C px 14 -1.178724 1 C s
64 -1.064009 3 C s 42 1.010180 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.397866D-01
MO Center= 4.5D-01, -7.0D-01, 7.4D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.048299 3 C s 68 11.342103 3 C s
39 -7.541229 2 C s 43 7.246176 2 C s
10 6.261674 1 C s 64 -3.994692 3 C s
14 3.174000 1 C s 35 2.840711 2 C s
44 2.827753 2 C px 121 -2.336882 7 H s
Vector 49 Occ=0.000000D+00 E= 5.498035D-01
MO Center= -5.1D-01, 2.0D-01, -2.6D-01, r^2= 8.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.675821 1 C s 43 5.162230 2 C s
68 -4.734844 3 C s 72 -3.678741 3 C s
6 -3.448134 1 C s 140 2.796219 9 H s
90 -2.470836 4 H s 24 -2.175634 1 C dxx
39 -2.161615 2 C s 100 -2.161436 5 H s
Vector 50 Occ=0.000000D+00 E= 5.597938D-01
MO Center= 4.3D-01, 4.2D-01, -2.4D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.022450 2 C s 39 -8.074857 2 C s
14 -7.337319 1 C s 72 -5.213841 3 C s
10 -3.704570 1 C s 120 2.758581 7 H s
44 -2.735553 2 C px 73 2.443348 3 C px
131 2.337827 8 H s 15 -2.009908 1 C px
Vector 51 Occ=0.000000D+00 E= 5.687564D-01
MO Center= -5.5D-01, 3.6D-01, 2.5D-01, r^2= 7.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.635009 1 C s 68 7.655820 3 C s
72 -5.934915 3 C s 44 5.690045 2 C px
100 -3.190604 5 H s 101 3.154590 5 H s
12 2.948867 1 C py 39 -2.877288 2 C s
15 2.467081 1 C px 121 -2.432603 7 H s
Vector 52 Occ=0.000000D+00 E= 5.774571D-01
MO Center= -9.9D-01, -3.0D-01, 2.3D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.677565 2 C s 72 -8.580806 3 C s
10 -6.951918 1 C s 110 3.782283 6 H s
14 -3.338543 1 C s 68 3.049568 3 C s
111 -2.886510 6 H s 13 -2.855358 1 C pz
45 -2.603445 2 C py 39 -2.473868 2 C s
Vector 53 Occ=0.000000D+00 E= 5.992153D-01
MO Center= -4.9D-02, -1.6D-02, -4.2D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.923696 2 C s 39 -11.916568 2 C s
72 -10.337827 3 C s 14 -7.362414 1 C s
10 6.541218 1 C s 44 -4.260158 2 C px
45 -3.520057 2 C py 15 -3.483113 1 C px
11 2.986601 1 C px 68 2.999646 3 C s
Vector 54 Occ=0.000000D+00 E= 6.028794D-01
MO Center= 2.6D-01, 7.7D-02, 3.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.332435 2 C s 39 -9.013817 2 C s
72 -7.089030 3 C s 10 6.066597 1 C s
44 -3.262071 2 C px 45 -3.220430 2 C py
14 -2.608992 1 C s 40 2.289972 2 C px
15 -2.249483 1 C px 121 2.224721 7 H s
Vector 55 Occ=0.000000D+00 E= 6.430215D-01
MO Center= 4.3D-01, -2.5D-01, -2.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.912896 1 C s 39 -5.098385 2 C s
43 4.212289 2 C s 72 -3.647113 3 C s
90 -2.446522 4 H s 6 -1.970852 1 C s
13 -1.548537 1 C pz 35 1.549330 2 C s
14 1.348823 1 C s 27 -1.260745 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.785915D-01
MO Center= 1.7D-01, 9.2D-02, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.977739 1 C s 43 -8.583269 2 C s
39 5.636560 2 C s 10 -5.294212 1 C s
44 2.732489 2 C px 72 2.280802 3 C s
15 1.764812 1 C px 6 1.512352 1 C s
68 -1.334783 3 C s 40 -1.308177 2 C px
Vector 57 Occ=0.000000D+00 E= 6.873162D-01
MO Center= 9.4D-01, -2.7D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.896152 1 C s 43 -10.177775 2 C s
44 10.029597 2 C px 73 -9.501547 3 C px
45 7.839253 2 C py 72 6.592529 3 C s
120 -6.211500 7 H s 130 -5.977722 8 H s
121 -5.587979 7 H s 10 5.233214 1 C s
Vector 58 Occ=0.000000D+00 E= 7.006167D-01
MO Center= -6.9D-01, 1.5D-01, -1.8D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.157423 1 C s 43 -13.406893 2 C s
10 -6.831780 1 C s 44 6.586893 2 C px
15 4.804574 1 C px 39 4.747189 2 C s
11 -3.444762 1 C px 40 -3.453205 2 C px
72 -2.997170 3 C s 110 -2.933185 6 H s
Vector 59 Occ=0.000000D+00 E= 7.214294D-01
MO Center= 7.5D-01, -2.0D-01, 1.3D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.176703 3 C s 43 -19.215259 2 C s
68 -15.216878 3 C s 39 14.288475 2 C s
41 -6.330312 2 C py 74 6.301612 3 C py
70 -6.227891 3 C py 44 -6.004235 2 C px
45 5.757161 2 C py 40 5.139041 2 C px
Vector 60 Occ=0.000000D+00 E= 7.783239D-01
MO Center= 1.8D-01, -1.5D-01, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 3.377845 2 C px 69 -3.318485 3 C px
39 -2.595836 2 C s 73 2.471013 3 C px
44 -2.296780 2 C px 141 -2.172853 9 H s
131 2.090593 8 H s 121 1.973396 7 H s
139 1.899633 9 H s 41 1.869164 2 C py
Vector 61 Occ=0.000000D+00 E= 8.195339D-01
MO Center= -4.8D-01, 5.2D-01, -2.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.404366 1 C s 68 4.249554 3 C s
41 3.652102 2 C py 43 -3.470408 2 C s
72 -2.783507 3 C s 10 -2.726873 1 C s
45 -2.272250 2 C py 119 -1.734648 7 H s
12 -1.699964 1 C py 121 1.671348 7 H s
Vector 62 Occ=0.000000D+00 E= 8.771380D-01
MO Center= -8.1D-01, 1.4D-01, -6.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.454755 2 C s 14 2.127081 1 C s
72 -1.908479 3 C s 69 -1.644168 3 C px
40 1.461869 2 C px 10 -1.360472 1 C s
41 1.326198 2 C py 70 -0.981747 3 C py
6 0.891716 1 C s 35 -0.841926 2 C s
Vector 63 Occ=0.000000D+00 E= 9.163732D-01
MO Center= 1.1D+00, -1.0D+00, 2.1D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 3.415301 3 C px 14 2.664860 1 C s
39 2.514227 2 C s 40 -2.068465 2 C px
70 1.970839 3 C py 44 1.836992 2 C px
43 -1.765394 2 C s 139 -1.730302 9 H s
73 -1.691709 3 C px 141 1.559507 9 H s
Vector 64 Occ=0.000000D+00 E= 9.367000D-01
MO Center= -6.8D-02, -1.5D-02, -4.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.648621 2 C s 10 -8.375345 1 C s
40 -4.470185 2 C px 41 -3.896600 2 C py
14 3.837128 1 C s 72 -3.687830 3 C s
11 -3.254866 1 C px 68 -3.068398 3 C s
69 2.815025 3 C px 35 -2.407769 2 C s
Vector 65 Occ=0.000000D+00 E= 9.505798D-01
MO Center= -2.7D-01, 2.2D-01, -9.0D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.857747 1 C s 68 -1.922778 3 C s
41 -1.678968 2 C py 72 1.480571 3 C s
39 -1.373002 2 C s 40 1.282070 2 C px
6 -1.112156 1 C s 42 -1.087076 2 C pz
27 -0.820334 1 C dyy 86 0.801901 3 C dyz
Vector 66 Occ=0.000000D+00 E= 9.771565D-01
MO Center= 2.8D-01, 1.8D-01, -2.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.254900 1 C s 43 -3.043626 2 C s
40 -2.439658 2 C px 68 1.822094 3 C s
44 1.596395 2 C px 10 -1.418225 1 C s
11 -1.304692 1 C px 99 1.309028 5 H s
39 1.191348 2 C s 28 -0.983908 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.012916D+00
MO Center= 7.6D-01, -7.0D-01, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.490723 2 C s 10 -2.286737 1 C s
41 -1.729742 2 C py 71 -1.321775 3 C pz
68 -1.266468 3 C s 137 1.217452 8 H pz
42 1.126392 2 C pz 14 1.033764 1 C s
12 0.989698 1 C py 35 -0.979515 2 C s
Vector 68 Occ=0.000000D+00 E= 1.033567D+00
MO Center= -8.9D-03, 5.3D-02, -1.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.794838 3 C s 43 -4.857924 2 C s
39 3.465186 2 C s 41 -3.353433 2 C py
40 3.278374 2 C px 68 -2.986493 3 C s
45 2.170305 2 C py 10 2.139940 1 C s
12 1.813487 1 C py 99 -1.508575 5 H s
Vector 69 Occ=0.000000D+00 E= 1.087647D+00
MO Center= -5.2D-01, 7.0D-02, 6.2D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.269611 2 C s 68 -5.911154 3 C s
14 -5.432234 1 C s 72 -5.015175 3 C s
45 -2.705678 2 C py 35 2.251936 2 C s
70 -2.109827 3 C py 12 -1.862881 1 C py
40 1.695667 2 C px 53 1.550731 2 C dxx
Vector 70 Occ=0.000000D+00 E= 1.115210D+00
MO Center= -1.2D-01, -4.1D-03, 4.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.286739 2 C s 10 3.960316 1 C s
35 1.645184 2 C s 86 1.630233 3 C dyz
41 1.530253 2 C py 13 1.422124 1 C pz
6 -1.371809 1 C s 25 -1.269747 1 C dxy
64 1.231932 3 C s 84 -1.202560 3 C dxz
Vector 71 Occ=0.000000D+00 E= 1.141473D+00
MO Center= -3.1D-01, 2.5D-02, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.582783 3 C s 13 2.939454 1 C pz
45 2.497062 2 C py 10 2.278518 1 C s
40 2.250282 2 C px 41 -2.156832 2 C py
43 -1.881007 2 C s 64 -1.766778 3 C s
70 -1.697794 3 C py 14 -1.548722 1 C s
Vector 72 Occ=0.000000D+00 E= 1.166595D+00
MO Center= -4.1D-01, 7.1D-02, -9.4D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.563975 1 C s 43 -4.938015 2 C s
41 2.980550 2 C py 12 -2.780755 1 C py
13 2.573347 1 C pz 44 2.511518 2 C px
70 2.007026 3 C py 109 -1.920573 6 H s
40 -1.769362 2 C px 64 1.739349 3 C s
Vector 73 Occ=0.000000D+00 E= 1.182286D+00
MO Center= -3.0D-01, 3.3D-02, -1.9D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.055985 1 C s 68 4.992356 3 C s
43 -4.907575 2 C s 72 3.478943 3 C s
39 -2.933533 2 C s 40 2.540326 2 C px
12 -2.484122 1 C py 14 2.393489 1 C s
64 -2.141313 3 C s 45 1.663109 2 C py
Vector 74 Occ=0.000000D+00 E= 1.203454D+00
MO Center= -9.0D-01, 1.9D-01, -1.1D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.975895 3 C s 10 -5.312170 1 C s
11 -4.243324 1 C px 72 -3.980302 3 C s
43 3.568753 2 C s 64 -3.573947 3 C s
35 3.092003 2 C s 56 2.696194 2 C dyy
82 -2.463519 3 C dxx 85 -2.376759 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.226422D+00
MO Center= 7.0D-02, 5.9D-02, -2.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.540421 3 C s 43 -4.058718 2 C s
10 -3.833293 1 C s 69 -2.151004 3 C px
6 1.831891 1 C s 72 1.740128 3 C s
29 1.709231 1 C dzz 41 1.693751 2 C py
70 1.641935 3 C py 35 -1.515559 2 C s
Vector 76 Occ=0.000000D+00 E= 1.288549D+00
MO Center= 5.2D-01, 1.3D-02, 8.7D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.265899 3 C s 83 -1.599819 3 C dxy
53 -1.560389 2 C dxx 72 -1.565977 3 C s
130 -1.495856 8 H s 85 -1.391101 3 C dyy
35 -1.321865 2 C s 129 1.307409 8 H s
64 -1.162069 3 C s 74 -1.165111 3 C py
Vector 77 Occ=0.000000D+00 E= 1.307787D+00
MO Center= -2.0D-01, 5.1D-03, -7.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -12.625323 3 C s 10 11.555680 1 C s
72 9.795398 3 C s 43 -7.349568 2 C s
40 6.786815 2 C px 70 -4.859357 3 C py
39 4.183057 2 C s 41 -3.933535 2 C py
11 3.489831 1 C px 29 -2.623338 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.325707D+00
MO Center= -3.3D-01, 3.7D-01, 3.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.781730 1 C s 40 4.135629 2 C px
39 -3.347263 2 C s 14 -1.923629 1 C s
27 -1.770560 1 C dyy 70 -1.235771 3 C py
86 -1.216088 3 C dyz 55 1.173713 2 C dxz
6 -1.140202 1 C s 57 -1.140040 2 C dyz
Vector 79 Occ=0.000000D+00 E= 1.363681D+00
MO Center= -3.6D-01, 2.9D-01, 6.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.792292 2 C s 43 -3.631624 2 C s
10 -3.062554 1 C s 68 2.526134 3 C s
57 -2.122682 2 C dyz 72 2.061979 3 C s
82 -2.050730 3 C dxx 64 -1.959776 3 C s
100 1.784753 5 H s 12 -1.404224 1 C py
Vector 80 Occ=0.000000D+00 E= 1.386796D+00
MO Center= -1.2D-01, 1.7D-01, -2.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.534043 2 C s 43 -13.097402 2 C s
72 9.946499 3 C s 68 -9.619684 3 C s
41 -3.884974 2 C py 35 -3.381668 2 C s
58 -2.946913 2 C dzz 70 -2.791589 3 C py
24 -2.774794 1 C dxx 6 -2.581368 1 C s
Vector 81 Occ=0.000000D+00 E= 1.400636D+00
MO Center= -6.5D-01, 2.1D-01, -2.7D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.215569 3 C s 43 -4.475924 2 C s
13 2.395359 1 C pz 27 2.325923 1 C dyy
45 2.303817 2 C py 6 2.271492 1 C s
10 -2.064578 1 C s 68 -2.057393 3 C s
24 2.030922 1 C dxx 40 1.767613 2 C px
Vector 82 Occ=0.000000D+00 E= 1.420911D+00
MO Center= 3.8D-01, 5.9D-02, -8.2D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.530154 2 C s 43 -6.960075 2 C s
72 5.328936 3 C s 10 -3.121523 1 C s
99 -2.221774 5 H s 129 2.059272 8 H s
83 -2.041944 3 C dxy 12 1.961347 1 C py
140 -1.920973 9 H s 69 1.742062 3 C px
Vector 83 Occ=0.000000D+00 E= 1.441838D+00
MO Center= -8.1D-01, 2.2D-01, 1.9D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.205470 1 C s 39 -4.873434 2 C s
28 -4.002105 1 C dyz 68 3.700957 3 C s
72 -2.848191 3 C s 109 -2.714766 6 H s
6 -2.684182 1 C s 43 2.672221 2 C s
89 2.664695 4 H s 29 -2.461033 1 C dzz
Vector 84 Occ=0.000000D+00 E= 1.449639D+00
MO Center= 1.3D-01, 6.6D-02, 1.8D-01, r^2= 5.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.723606 2 C s 10 -4.969514 1 C s
41 -3.797131 2 C py 44 -3.715763 2 C px
68 -3.326889 3 C s 29 3.198506 1 C dzz
43 -3.127618 2 C s 72 3.080521 3 C s
69 2.901055 3 C px 74 2.776420 3 C py
Vector 85 Occ=0.000000D+00 E= 1.481881D+00
MO Center= 4.4D-01, -3.0D-01, 4.5D-02, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.256989 3 C s 10 9.406450 1 C s
39 -7.909062 2 C s 72 -6.228814 3 C s
85 -4.739231 3 C dyy 64 -4.354666 3 C s
35 3.863041 2 C s 6 -3.684804 1 C s
82 -3.174723 3 C dxx 29 -3.133586 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.508451D+00
MO Center= 5.2D-01, -9.6D-01, 1.3D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.119197 1 C s 68 8.053658 3 C s
44 5.856827 2 C px 43 -4.777590 2 C s
39 -4.576298 2 C s 130 -3.873878 8 H s
10 2.853786 1 C s 73 -2.799990 3 C px
129 -2.782301 8 H s 121 -2.709963 7 H s
Vector 87 Occ=0.000000D+00 E= 1.520103D+00
MO Center= -6.6D-02, 1.8D-01, -2.1D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.573373 2 C s 14 3.423844 1 C s
26 3.233887 1 C dxz 89 -3.127634 4 H s
43 -2.577074 2 C s 55 2.385527 2 C dxz
44 2.038493 2 C px 97 -1.909247 4 H pz
120 -1.874951 7 H s 90 -1.622701 4 H s
Vector 88 Occ=0.000000D+00 E= 1.533464D+00
MO Center= -4.5D-02, 2.0D-01, 8.3D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.098403 2 C s 14 -10.953348 1 C s
39 -8.985338 2 C s 10 -5.945832 1 C s
72 -5.422634 3 C s 44 -4.905607 2 C px
73 4.018577 3 C px 45 -3.750879 2 C py
68 3.071160 3 C s 120 3.044446 7 H s
Vector 89 Occ=0.000000D+00 E= 1.546700D+00
MO Center= -3.5D-01, -1.4D-01, -2.6D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.088785 1 C s 14 4.919662 1 C s
39 -4.319065 2 C s 110 -2.632025 6 H s
73 2.546396 3 C px 90 -2.437829 4 H s
83 -2.425581 3 C dxy 45 -2.211416 2 C py
70 2.079003 3 C py 129 2.084497 8 H s
Vector 90 Occ=0.000000D+00 E= 1.599363D+00
MO Center= -4.1D-01, 3.9D-02, -5.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 5.948658 1 C s 10 -5.654537 1 C s
14 5.359720 1 C s 39 5.314627 2 C s
27 4.179093 1 C dyy 99 -3.849383 5 H s
68 -3.760521 3 C s 29 3.420314 1 C dzz
139 3.062985 9 H s 24 2.627377 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.694946D+00
MO Center= -3.5D-01, 3.6D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.580502 1 C s 54 4.779816 2 C dxy
10 -4.534910 1 C s 6 4.196286 1 C s
25 3.821964 1 C dxy 68 3.762386 3 C s
72 -3.603269 3 C s 27 3.381693 1 C dyy
109 -3.201896 6 H s 24 2.735640 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.879506D+00
MO Center= 1.9D-01, -6.5D-02, -1.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.210107 7 H s 56 -7.439388 2 C dyy
82 6.705168 3 C dxx 139 -6.472192 9 H s
54 -6.058629 2 C dxy 10 -5.150534 1 C s
35 -4.277554 2 C s 39 4.019750 2 C s
68 -3.122442 3 C s 64 2.966329 3 C s
Vector 93 Occ=0.000000D+00 E= 1.975727D+00
MO Center= 4.5D-01, -4.3D-02, 3.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.611319 2 C dxx 64 -6.449729 3 C s
129 6.395500 8 H s 43 5.922979 2 C s
85 -5.894232 3 C dyy 6 -5.617696 1 C s
10 5.404320 1 C s 82 -5.325098 3 C dxx
14 -5.191285 1 C s 35 4.771887 2 C s
Vector 94 Occ=0.000000D+00 E= 2.628325D+00
MO Center= -8.9D-01, 1.5D-01, 1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.878699 6 H s 99 -2.800044 5 H s
43 2.707909 2 C s 68 -2.030629 3 C s
12 1.976590 1 C py 119 1.958091 7 H s
72 -1.864938 3 C s 139 -1.722275 9 H s
82 1.512643 3 C dxx 41 -1.479987 2 C py
Vector 95 Occ=0.000000D+00 E= 2.641503D+00
MO Center= -1.1D+00, 3.6D-01, -2.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.896447 2 C s 72 -4.683285 3 C s
39 -3.793331 2 C s 89 2.580393 4 H s
99 -2.244977 5 H s 68 1.987142 3 C s
13 1.732783 1 C pz 109 -1.462420 6 H s
17 -1.382547 1 C pz 14 -1.334106 1 C s
Vector 96 Occ=0.000000D+00 E= 2.742501D+00
MO Center= 4.2D-01, -2.4D-01, 1.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.996463 7 H s 129 -3.822370 8 H s
10 -2.721888 1 C s 39 2.334878 2 C s
14 2.273461 1 C s 35 -2.004151 2 C s
64 1.919551 3 C s 56 -1.818061 2 C dyy
72 -1.496076 3 C s 82 1.390266 3 C dxx
Vector 97 Occ=0.000000D+00 E= 2.768359D+00
MO Center= 4.1D-01, 5.0D-02, 7.5D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.446582 2 C s 99 1.443328 5 H s
14 1.389251 1 C s 38 -1.157823 2 C pz
67 -1.003686 3 C pz 34 0.923714 2 C pz
68 0.923347 3 C s 26 0.822440 1 C dxz
12 -0.803007 1 C py 63 0.798742 3 C pz
Vector 98 Occ=0.000000D+00 E= 2.826570D+00
MO Center= 1.1D+00, -2.2D-01, 9.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.586399 3 C s 139 4.513569 9 H s
43 -3.996301 2 C s 45 2.570825 2 C py
119 2.482808 7 H s 68 -2.285994 3 C s
41 -2.108441 2 C py 39 2.090614 2 C s
64 -1.997261 3 C s 129 1.909519 8 H s
Vector 99 Occ=0.000000D+00 E= 2.889127D+00
MO Center= 6.1D-01, -3.3D-01, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.447679 6 H s 43 1.349209 2 C s
72 -1.285866 3 C s 38 1.222450 2 C pz
67 -1.195325 3 C pz 139 -0.899656 9 H s
14 -0.877578 1 C s 63 0.867356 3 C pz
34 -0.838251 2 C pz 129 -0.789999 8 H s
Vector 100 Occ=0.000000D+00 E= 2.972325D+00
MO Center= 4.8D-01, -1.4D-01, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.453576 2 C s 69 3.299511 3 C px
41 -3.092845 2 C py 119 2.603547 7 H s
129 2.510421 8 H s 43 -2.344548 2 C s
40 -2.163731 2 C px 68 -2.071663 3 C s
139 -2.051373 9 H s 14 1.894548 1 C s
Vector 101 Occ=0.000000D+00 E= 3.014996D+00
MO Center= -7.9D-01, 7.9D-02, -1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.273862 1 C s 6 -4.510245 1 C s
89 4.521188 4 H s 99 4.283100 5 H s
109 4.004959 6 H s 64 -3.723362 3 C s
129 3.501481 8 H s 43 -3.158262 2 C s
139 2.775550 9 H s 35 2.612157 2 C s
Vector 102 Occ=0.000000D+00 E= 3.101903D+00
MO Center= 1.2D-02, -4.7D-02, 7.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.308363 6 H s 12 1.415366 1 C py
119 -1.138967 7 H s 64 -1.087008 3 C s
139 1.068474 9 H s 82 -1.032242 3 C dxx
35 1.025351 2 C s 129 1.024600 8 H s
51 -0.972027 2 C dyz 6 -0.929520 1 C s
Vector 103 Occ=0.000000D+00 E= 3.147758D+00
MO Center= -2.5D-01, -1.4D-02, -7.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.164337 1 C s 43 2.140698 2 C s
72 -1.868332 3 C s 39 -1.750742 2 C s
40 1.522510 2 C px 89 1.489003 4 H s
119 -1.264517 7 H s 99 -1.223829 5 H s
85 -1.162315 3 C dyy 13 1.101412 1 C pz
Vector 104 Occ=0.000000D+00 E= 3.160849D+00
MO Center= 3.3D-02, -3.3D-03, -1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.982008 1 C s 119 -2.054838 7 H s
53 2.032986 2 C dxx 35 1.845871 2 C s
40 1.770032 2 C px 85 -1.666294 3 C dyy
70 -1.550723 3 C py 89 -1.250200 4 H s
64 -1.168769 3 C s 36 1.123878 2 C px
Vector 105 Occ=0.000000D+00 E= 3.168907D+00
MO Center= 5.6D-01, -4.1D-01, 8.5D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.915777 4 H s 26 -1.151935 1 C dxz
13 1.117814 1 C pz 80 -1.064260 3 C dyz
43 -0.990330 2 C s 72 0.991882 3 C s
78 -0.826510 3 C dxz 49 -0.814020 2 C dxz
10 -0.764024 1 C s 9 0.684052 1 C pz
Vector 106 Occ=0.000000D+00 E= 3.194240D+00
MO Center= 2.2D-01, 5.5D-03, 5.9D-03, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.010642 3 C s 64 -2.337908 3 C s
119 -2.301681 7 H s 10 2.074480 1 C s
139 1.840277 9 H s 69 -1.558206 3 C px
82 -1.555094 3 C dxx 40 1.488470 2 C px
99 -1.483900 5 H s 54 -1.303447 2 C dxy
Vector 107 Occ=0.000000D+00 E= 3.226715D+00
MO Center= -5.3D-01, 4.7D-02, -2.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.018672 3 C s 109 1.918689 6 H s
25 -1.328125 1 C dxy 43 -1.091914 2 C s
26 1.066841 1 C dxz 28 1.068224 1 C dyz
41 1.043990 2 C py 14 1.029710 1 C s
83 -1.007905 3 C dxy 39 -0.932911 2 C s
Vector 108 Occ=0.000000D+00 E= 3.293766D+00
MO Center= 3.8D-02, 4.0D-02, -3.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
40 1.860815 2 C px 68 1.695258 3 C s
10 1.572907 1 C s 69 -1.440809 3 C px
119 -1.415525 7 H s 83 -1.288749 3 C dxy
43 -1.165187 2 C s 41 1.059000 2 C py
85 -0.920686 3 C dyy 64 -0.872047 3 C s
Vector 109 Occ=0.000000D+00 E= 3.378309D+00
MO Center= 4.4D-01, 2.5D-01, 2.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.046056 1 C s 39 -2.779416 2 C s
40 2.686708 2 C px 85 -1.898498 3 C dyy
129 1.769843 8 H s 53 1.611704 2 C dxx
120 -1.523261 7 H s 35 1.506799 2 C s
72 1.461881 3 C s 45 1.432363 2 C py
Vector 110 Occ=0.000000D+00 E= 3.406913D+00
MO Center= -1.0D-01, -8.6D-02, -5.5D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.876975 1 C s 72 3.993777 3 C s
40 3.472768 2 C px 43 -3.258513 2 C s
11 2.152034 1 C px 68 -1.807710 3 C s
39 -1.552995 2 C s 45 1.425860 2 C py
70 -1.334196 3 C py 6 -1.310349 1 C s
Vector 111 Occ=0.000000D+00 E= 3.424670D+00
MO Center= 1.0D-01, -1.8D-02, -1.8D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.634158 3 C s 10 -4.117266 1 C s
72 -4.080814 3 C s 43 2.641450 2 C s
11 -2.151025 1 C px 40 -2.056768 2 C px
44 1.981574 2 C px 6 1.912230 1 C s
41 1.781920 2 C py 99 -1.654971 5 H s
Vector 112 Occ=0.000000D+00 E= 3.494469D+00
MO Center= -1.9D-01, -6.1D-02, 4.8D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.961891 9 H s 68 -1.871018 3 C s
64 -1.835868 3 C s 39 1.705932 2 C s
82 -1.615166 3 C dxx 65 -1.581250 3 C px
41 -1.529321 2 C py 145 -1.516981 9 H px
25 1.506520 1 C dxy 129 1.160824 8 H s
Vector 113 Occ=0.000000D+00 E= 3.523966D+00
MO Center= -3.5D-01, 1.6D-01, -3.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.211159 6 H s 72 2.136989 3 C s
99 -1.992515 5 H s 43 -1.935424 2 C s
13 1.836617 1 C pz 129 1.760597 8 H s
27 1.715217 1 C dyy 9 1.558431 1 C pz
6 1.459289 1 C s 64 -1.322592 3 C s
Vector 114 Occ=0.000000D+00 E= 3.568490D+00
MO Center= -4.6D-01, 1.8D-01, -8.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 2.200342 1 C pz 109 -2.110834 6 H s
89 2.008738 4 H s 68 1.961773 3 C s
26 -1.750219 1 C dxz 39 -1.596369 2 C s
64 -1.222404 3 C s 97 1.106284 4 H pz
129 1.105179 8 H s 14 -1.027937 1 C s
Vector 115 Occ=0.000000D+00 E= 3.595615D+00
MO Center= 5.6D-02, -1.0D-01, -1.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.700497 2 C s 89 2.554657 4 H s
43 -2.368609 2 C s 129 -2.004985 8 H s
66 -1.975614 3 C py 119 -1.741433 7 H s
83 1.520610 3 C dxy 99 -1.497120 5 H s
9 1.472236 1 C pz 35 1.459770 2 C s
Vector 116 Occ=0.000000D+00 E= 3.628577D+00
MO Center= -5.7D-01, 2.5D-01, -1.1D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.181774 5 H s 8 -2.690238 1 C py
12 -2.525445 1 C py 28 -2.281198 1 C dyz
109 -2.186539 6 H s 14 2.045451 1 C s
39 1.755114 2 C s 44 1.409678 2 C px
53 1.336512 2 C dxx 54 -1.149920 2 C dxy
Vector 117 Occ=0.000000D+00 E= 3.662340D+00
MO Center= -5.2D-02, 4.7D-03, -1.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.536684 8 H s 64 4.144302 3 C s
85 3.630314 3 C dyy 53 -3.561200 2 C dxx
43 3.356227 2 C s 119 3.229315 7 H s
14 -3.132384 1 C s 39 -3.059188 2 C s
139 -2.728743 9 H s 82 2.602899 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.673833D+00
MO Center= 2.7D-01, -8.2D-02, 4.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.383398 3 C s 139 -2.041878 9 H s
82 1.917283 3 C dxx 109 -1.804571 6 H s
129 -1.806193 8 H s 39 -1.764632 2 C s
43 1.647307 2 C s 85 1.552900 3 C dyy
53 -1.263769 2 C dxx 57 1.217228 2 C dyz
Vector 119 Occ=0.000000D+00 E= 3.730862D+00
MO Center= -2.4D-01, 1.8D-01, 1.0D-03, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.125356 2 C dxy 119 -3.060117 7 H s
37 2.074207 2 C py 25 1.707506 1 C dxy
28 1.527058 1 C dyz 72 -1.413629 3 C s
56 1.391452 2 C dyy 43 1.368205 2 C s
35 1.176907 2 C s 139 -1.148829 9 H s
Vector 120 Occ=0.000000D+00 E= 3.777131D+00
MO Center= 2.1D-01, -8.7D-02, 3.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.894874 2 C dxy 68 2.998413 3 C s
83 -2.850056 3 C dxy 41 2.556967 2 C py
139 2.493336 9 H s 14 2.325286 1 C s
39 -2.301407 2 C s 70 2.290048 3 C py
37 2.110838 2 C py 119 -2.088506 7 H s
Vector 121 Occ=0.000000D+00 E= 3.812906D+00
MO Center= -7.9D-01, 2.1D-01, -7.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.898745 2 C s 119 -2.735545 7 H s
56 2.701550 2 C dyy 14 -1.959378 1 C s
129 -1.861288 8 H s 72 -1.791228 3 C s
35 1.581410 2 C s 39 -1.428438 2 C s
6 1.402222 1 C s 83 1.408695 3 C dxy
Vector 122 Occ=0.000000D+00 E= 3.835312D+00
MO Center= -5.2D-02, -5.9D-02, 3.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.675479 9 H s 82 -3.317464 3 C dxx
119 -2.637297 7 H s 56 2.548933 2 C dyy
65 -1.883713 3 C px 54 1.600361 2 C dxy
64 -1.473856 3 C s 6 1.390832 1 C s
145 -1.311983 9 H px 89 -1.128534 4 H s
Vector 123 Occ=0.000000D+00 E= 3.937174D+00
MO Center= 9.7D-01, -2.9D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.071761 2 C s 72 -0.788101 3 C s
55 0.721489 2 C dxz 14 -0.709268 1 C s
134 0.678205 8 H pz 124 0.671307 7 H pz
144 0.632020 9 H pz 137 -0.585907 8 H pz
127 -0.580012 7 H pz 86 -0.522425 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.954072D+00
MO Center= 6.5D-01, -3.2D-01, 1.4D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.371583 1 C s 10 1.266118 1 C s
68 -1.204478 3 C s 43 -0.942854 2 C s
56 -0.842255 2 C dyy 53 0.817755 2 C dxx
65 -0.816655 3 C px 6 -0.784140 1 C s
143 0.785809 9 H py 39 0.669103 2 C s
Vector 125 Occ=0.000000D+00 E= 3.963377D+00
MO Center= -9.8D-01, -5.7D-02, -2.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.531885 2 C s 68 -1.361358 3 C s
72 -0.969232 3 C s 39 0.772151 2 C s
92 0.739637 4 H px 26 -0.684079 1 C dxz
112 -0.638480 6 H px 9 0.596784 1 C pz
95 -0.587042 4 H px 41 -0.576116 2 C py
Vector 126 Occ=0.000000D+00 E= 3.996625D+00
MO Center= 9.9D-01, -9.3D-01, 1.7D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.888118 3 C dxz 78 0.871545 3 C dxz
144 -0.737260 9 H pz 134 0.686062 8 H pz
147 0.673004 9 H pz 137 -0.615371 8 H pz
86 -0.578283 3 C dyz 80 0.566037 3 C dyz
72 0.420365 3 C s 68 -0.414955 3 C s
Vector 127 Occ=0.000000D+00 E= 4.008338D+00
MO Center= 6.9D-01, 2.4D-01, 7.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.139889 2 C s 72 -1.077963 3 C s
124 0.853821 7 H pz 127 -0.770096 7 H pz
57 0.733230 2 C dyz 51 -0.673413 2 C dyz
134 -0.523067 8 H pz 144 -0.483108 9 H pz
45 -0.465094 2 C py 147 0.444193 9 H pz
Vector 128 Occ=0.000000D+00 E= 4.047566D+00
MO Center= -6.7D-01, 2.4D-01, -4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.867664 1 C s 39 -2.968758 2 C s
72 -2.275544 3 C s 68 1.970651 3 C s
119 1.494800 7 H s 11 -1.377954 1 C px
36 -1.359867 2 C px 7 -1.303154 1 C px
129 -1.234847 8 H s 110 -1.204738 6 H s
Vector 129 Occ=0.000000D+00 E= 4.065199D+00
MO Center= -7.9D-01, 4.7D-01, 7.2D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.029778 3 C s 43 3.745721 2 C s
54 2.000979 2 C dxy 45 -1.954294 2 C py
40 -1.363315 2 C px 82 -1.274388 3 C dxx
139 1.208974 9 H s 10 -1.199911 1 C s
73 0.982714 3 C px 6 0.963877 1 C s
Vector 130 Occ=0.000000D+00 E= 4.113366D+00
MO Center= -1.2D+00, 5.8D-01, 2.5D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.036742 2 C s 13 0.977471 1 C pz
104 0.792224 5 H pz 35 -0.777456 2 C s
14 0.760180 1 C s 56 -0.763265 2 C dyy
119 0.730972 7 H s 43 -0.727242 2 C s
107 -0.722315 5 H pz 68 -0.648277 3 C s
Vector 131 Occ=0.000000D+00 E= 4.125098D+00
MO Center= -3.8D-01, -2.8D-01, -3.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.316025 2 C s 10 -1.467225 1 C s
68 -1.293721 3 C s 40 -1.282535 2 C px
56 -1.226228 2 C dyy 35 -1.155180 2 C s
64 0.957369 3 C s 27 0.950771 1 C dyy
119 0.938493 7 H s 69 0.879681 3 C px
Vector 132 Occ=0.000000D+00 E= 4.160667D+00
MO Center= -2.7D-01, 1.6D-01, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.078848 7 H s 56 1.995656 2 C dyy
39 -1.780629 2 C s 54 1.564844 2 C dxy
10 1.307687 1 C s 40 1.252607 2 C px
129 -1.256901 8 H s 83 1.122319 3 C dxy
85 1.119529 3 C dyy 12 -1.071602 1 C py
Vector 133 Occ=0.000000D+00 E= 4.197584D+00
MO Center= -6.0D-01, 5.0D-01, -7.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.468912 1 C s 68 -2.722104 3 C s
40 1.978966 2 C px 11 1.675286 1 C px
41 -1.363394 2 C py 72 1.230822 3 C s
70 -1.106645 3 C py 115 -0.727297 6 H px
7 -0.703342 1 C px 122 0.680737 7 H px
Vector 134 Occ=0.000000D+00 E= 4.245092D+00
MO Center= 2.1D-01, -1.1D-02, -2.3D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 -5.937901 3 C s 39 5.443238 2 C s
72 2.524325 3 C s 41 -2.484844 2 C py
64 2.372439 3 C s 43 -2.345450 2 C s
35 -2.245353 2 C s 53 -2.059081 2 C dxx
70 -1.977648 3 C py 119 1.972141 7 H s
Vector 135 Occ=0.000000D+00 E= 4.435684D+00
MO Center= 1.5D-02, 1.3D-02, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.298141 2 C s 139 2.793855 9 H s
14 2.464228 1 C s 68 -2.414336 3 C s
43 -2.267839 2 C s 82 -2.083352 3 C dxx
119 -1.972464 7 H s 129 1.718090 8 H s
54 1.407943 2 C dxy 145 -1.257052 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641347D+00
MO Center= 7.2D-01, -3.5D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.280041 1 C s 43 -3.780298 2 C s
129 -2.384688 8 H s 68 2.241955 3 C s
53 -1.909887 2 C dxx 85 1.915895 3 C dyy
44 1.896365 2 C px 35 -1.783525 2 C s
139 -1.700986 9 H s 6 1.543774 1 C s
Vector 137 Occ=0.000000D+00 E= 4.905326D+00
MO Center= 6.2D-02, 3.3D-01, -5.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.081052 2 C dxx 6 1.926781 1 C s
139 -1.797955 9 H s 7 1.657350 1 C px
10 -1.657808 1 C s 24 1.581184 1 C dxx
36 1.442786 2 C px 64 1.363050 3 C s
82 1.353908 3 C dxx 35 -1.284937 2 C s
Vector 138 Occ=0.000000D+00 E= 5.064792D+00
MO Center= -5.6D-01, -2.6D-01, -6.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.559604 2 C px 14 1.240129 1 C s
9 1.065122 1 C pz 72 -1.054560 3 C s
74 -0.958222 3 C py 73 -0.826173 3 C px
130 -0.804635 8 H s 109 -0.799473 6 H s
66 0.787608 3 C py 89 0.785780 4 H s
Vector 139 Occ=0.000000D+00 E= 5.072391D+00
MO Center= -7.3D-01, 1.8D-01, -2.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.825359 2 C s 72 -2.324344 3 C s
73 1.252921 3 C px 119 1.157100 7 H s
45 -1.100419 2 C py 14 -0.946059 1 C s
99 -0.940344 5 H s 9 0.914650 1 C pz
39 -0.807855 2 C s 8 0.793667 1 C py
Vector 140 Occ=0.000000D+00 E= 5.146986D+00
MO Center= -6.4D-01, -2.7D-02, 1.2D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.754689 2 C dxy 119 -1.866171 7 H s
66 1.453707 3 C py 8 1.356910 1 C py
82 -1.171677 3 C dxx 139 1.170452 9 H s
44 1.082298 2 C px 37 1.075310 2 C py
14 0.995967 1 C s 43 -0.929558 2 C s
Vector 141 Occ=0.000000D+00 E= 5.192103D+00
MO Center= 9.1D-01, -5.8D-03, 9.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.306491 2 C py 66 2.001883 3 C py
43 -1.926047 2 C s 83 -1.902343 3 C dxy
65 -1.817710 3 C px 35 -1.541675 2 C s
39 1.372199 2 C s 56 -1.364584 2 C dyy
48 1.275568 2 C dxy 72 1.250821 3 C s
Vector 142 Occ=0.000000D+00 E= 8.651396D+00
MO Center= 6.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.343233 3 C s 39 4.638215 2 C s
35 4.475461 2 C s 43 -4.393142 2 C s
68 3.428595 3 C s 14 2.756623 1 C s
76 -2.283921 3 C dxx 79 -2.257149 3 C dyy
81 -2.261937 3 C dzz 47 -2.228820 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811401D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.2D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.028173 1 C s 6 6.609873 1 C s
21 -3.156173 1 C dyy 23 -3.165152 1 C dzz
18 -3.124441 1 C dxx 27 -2.514249 1 C dyy
29 -2.418596 1 C dzz 24 -2.399185 1 C dxx
43 -2.356987 2 C s 2 -1.791051 1 C s
Vector 144 Occ=0.000000D+00 E= 8.951191D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.810141 2 C s 68 -5.917462 3 C s
35 4.378408 2 C s 64 -4.283716 3 C s
72 3.355842 3 C s 43 -3.312663 2 C s
10 -2.442463 1 C s 50 -2.306578 2 C dyy
52 -2.295696 2 C dzz 47 -2.262190 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463142D+01
MO Center= 6.7D-01, -2.4D-01, 8.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.175421 2 C s 39 5.033090 2 C s
64 4.966024 3 C s 68 4.600608 3 C s
35 3.522517 2 C s 14 3.272007 1 C s
60 -3.271889 3 C s 31 -2.887959 2 C s
53 -2.027705 2 C dxx 56 -2.005871 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531132D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.558925 1 C s 6 5.787895 1 C s
2 -4.444736 1 C s 27 -2.804570 1 C dyy
23 -2.727698 1 C dzz 21 -2.708605 1 C dyy
18 -2.673024 1 C dxx 39 -2.673499 2 C s
24 -2.647979 1 C dxx 29 -2.601264 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.562353D+01
MO Center= 6.4D-01, -1.4D-01, 7.4D-02, r^2= 9.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.178477 2 C s 68 -6.922915 3 C s
43 -4.910815 2 C s 72 4.505847 3 C s
35 4.178501 2 C s 64 -3.772503 3 C s
31 -3.393332 2 C s 60 3.062795 3 C s
53 -2.440922 2 C dxx 58 -2.318012 2 C dzz
center of mass
--------------
x = 0.05158896 y = -0.00370258 z = 0.00527912
moments of inertia (a.u.)
------------------
69.575005987187 59.716424265114 -19.409390524233
59.716424265114 165.209335708015 9.936752408659
-19.409390524233 9.936752408659 218.334011063922
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.140576 -0.070288 -0.070288 -0.000000
1 0 1 0 0.077157 0.038579 0.038579 -0.000000
1 0 0 1 -0.028640 -0.014320 -0.014320 0.000000
2 2 0 0 -14.618463 -58.021424 -58.021424 101.424384
2 1 1 0 0.042692 17.851707 17.851707 -35.660721
2 1 0 1 0.201391 -5.995907 -5.995907 12.193205
2 0 2 0 -14.246920 -28.874377 -28.874377 43.501834
2 0 1 1 -0.151248 3.062835 3.062835 -6.276918
2 0 0 2 -16.355899 -11.780652 -11.780652 7.205405
Task times cpu: 17.5s wall: 18.0s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17393542 0.38070008 -0.14353125
2 C 6.0000 0.31646958 0.35073908 0.00567075
3 C 6.0000 1.05031558 -0.74540392 0.15727175
4 H 1.0000 -1.46698742 0.34364408 -1.19520625
5 H 1.0000 -1.58646342 1.30751008 0.26352475
6 H 1.0000 -1.64462442 -0.45542092 0.37303275
7 H 1.0000 0.81594658 1.31491708 -0.00514625
8 H 1.0000 0.60053258 -1.73078792 0.17657275
9 H 1.0000 2.12449758 -0.69607392 0.27075475
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8578547463
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22836
12 Bend 2 1 5 110.81264
13 Bend 2 1 6 111.53986
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62067
18 Bend 4 1 6 108.32884
19 Bend 5 1 6 108.12108
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -91.58218
24 Torsion 3 2 1 5 149.99784
25 Torsion 3 2 1 6 29.48323
26 Torsion 4 1 2 7 88.97586
27 Torsion 5 1 2 7 -29.44413
28 Torsion 6 1 2 7 -149.95874
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17393542 0.38070008 -0.14353125
C 0.31646958 0.35073908 0.00567075
C 1.05031558 -0.74540392 0.15727175
H -1.46698742 0.34364408 -1.19520625
H -1.58646342 1.30751008 0.26352475
H -1.64462442 -0.45542092 0.37303275
H 0.81594658 1.31491708 -0.00514625
H 0.60053258 -1.73078792 0.17657275
H 2.12449758 -0.69607392 0.27075475
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1173.8
Time prior to 1st pass: 1173.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9499362355 -1.89D+02 3.91D-04 8.11D-03 1178.0
d= 0,ls=0.0,diis 2 -117.9514580997 -1.52D-03 5.68D-05 5.47D-05 1182.3
d= 0,ls=0.0,diis 3 -117.9514739073 -1.58D-05 1.30D-05 2.10D-06 1186.5
d= 0,ls=0.0,diis 4 -117.9514737303 1.77D-07 6.25D-06 3.77D-06 1190.7
Total DFT energy = -117.951473730340
One electron energy = -297.134933372226
Coulomb energy = 126.835000656537
Exchange-Corr. energy = -18.509395760906
Nuclear repulsion energy = 70.857854746255
Numeric. integr. density = 24.000000656233
Total iterative time = 16.9s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017874D+01
MO Center= 3.2D-01, 3.5D-01, 5.8D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564828 2 C s 31 0.452880 2 C s
39 0.068726 2 C s 43 -0.050166 2 C s
35 0.029999 2 C s 72 0.027626 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016913D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565120 1 C s 2 0.452973 1 C s
10 0.058151 1 C s 6 0.035436 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016278D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564847 3 C s 60 0.452953 3 C s
68 0.058266 3 C s 64 0.036692 3 C s
Vector 4 Occ=2.000000D+00 E=-7.908901D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343982 2 C s 64 0.256439 3 C s
6 0.253577 1 C s 39 0.137748 2 C s
31 -0.128654 2 C s 68 0.098165 3 C s
60 -0.096655 3 C s 2 -0.093502 1 C s
30 -0.086640 2 C s 10 0.081542 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897008D-01
MO Center= -2.6D-01, 9.2D-03, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341234 1 C s 64 -0.307597 3 C s
10 0.149766 1 C s 2 -0.126053 1 C s
68 -0.116780 3 C s 36 -0.111769 2 C px
60 0.110537 3 C s 99 0.085995 5 H s
1 -0.084102 1 C s 32 -0.080081 2 C px
Vector 6 Occ=2.000000D+00 E=-5.574640D-01
MO Center= 3.8D-01, -7.7D-02, 4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301174 2 C s 64 -0.232871 3 C s
119 0.139369 7 H s 39 0.133378 2 C s
6 -0.130136 1 C s 129 -0.116447 8 H s
66 0.115203 3 C py 118 0.114408 7 H s
68 -0.110114 3 C s 31 -0.101740 2 C s
Vector 7 Occ=2.000000D+00 E=-4.711454D-01
MO Center= 4.6D-01, -3.2D-02, 8.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204918 3 C px 139 0.172725 9 H s
37 0.160383 2 C py 61 0.151276 3 C px
138 0.125128 9 H s 8 0.124382 1 C py
119 0.122157 7 H s 33 0.118503 2 C py
99 0.108190 5 H s 69 0.097798 3 C px
Vector 8 Occ=2.000000D+00 E=-4.274402D-01
MO Center= 1.2D-02, -3.5D-01, 5.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224474 3 C py 129 -0.182533 8 H s
36 0.173518 2 C px 62 0.164983 3 C py
7 -0.157235 1 C px 128 -0.125398 8 H s
32 0.121781 2 C px 37 -0.120458 2 C py
109 0.119842 6 H s 8 -0.115251 1 C py
Vector 9 Occ=2.000000D+00 E=-4.179205D-01
MO Center= -1.1D+00, 3.4D-01, -3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275203 1 C pz 89 -0.222378 4 H s
5 0.196504 1 C pz 13 0.166955 1 C pz
88 -0.156988 4 H s 109 0.123953 6 H s
99 0.110040 5 H s 38 0.107094 2 C pz
90 -0.095302 4 H s 108 0.085861 6 H s
Vector 10 Occ=2.000000D+00 E=-3.762634D-01
MO Center= -5.4D-01, 2.7D-01, 7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.224009 1 C py 99 0.196153 5 H s
4 0.160599 1 C py 65 -0.155891 3 C px
12 0.149781 1 C py 109 -0.144104 6 H s
98 0.140825 5 H s 37 -0.126516 2 C py
139 -0.120381 9 H s 61 -0.113955 3 C px
Vector 11 Occ=2.000000D+00 E=-3.490050D-01
MO Center= 3.2D-01, -2.7D-02, 5.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.181049 7 H s 7 0.173949 1 C px
36 -0.167108 2 C px 129 -0.144365 8 H s
139 0.135133 9 H s 118 -0.132313 7 H s
37 -0.131081 2 C py 3 0.120184 1 C px
65 0.116957 3 C px 32 -0.114831 2 C px
Vector 12 Occ=2.000000D+00 E=-2.622840D-01
MO Center= 5.3D-01, -2.0D-01, 3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274484 3 C pz 38 0.252975 2 C pz
71 0.234970 3 C pz 42 0.212247 2 C pz
63 0.183029 3 C pz 34 0.167570 2 C pz
89 0.106910 4 H s 90 0.095162 4 H s
9 -0.082017 1 C pz 88 0.069473 4 H s
Vector 13 Occ=0.000000D+00 E=-4.579141D-03
MO Center= -6.1D-01, 5.0D-01, -8.3D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.876457 1 C s 43 -3.698633 2 C s
72 2.569562 3 C s 44 1.734819 2 C px
121 -1.540229 7 H s 45 1.198541 2 C py
131 -1.079157 8 H s 101 -1.054555 5 H s
91 -0.982344 4 H s 111 -0.953520 6 H s
Vector 14 Occ=0.000000D+00 E=-3.295857D-03
MO Center= 4.8D-01, -3.5D-01, -2.9D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.847989 3 C s 91 0.754575 4 H s
75 -0.742054 3 C pz 46 0.677363 2 C pz
111 -0.654485 6 H s 43 -0.563443 2 C s
45 0.444199 2 C py 42 0.401602 2 C pz
71 -0.350419 3 C pz 16 -0.287891 1 C py
Vector 15 Occ=0.000000D+00 E= 1.539728D-02
MO Center= 4.9D-01, 4.1D-01, 6.9D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.177684 1 C s 121 2.447242 7 H s
72 -2.224883 3 C s 141 1.711609 9 H s
43 -1.423389 2 C s 111 -1.414204 6 H s
45 -1.204664 2 C py 91 -0.944843 4 H s
101 -0.601077 5 H s 131 -0.578972 8 H s
Vector 16 Occ=0.000000D+00 E= 1.732378D-02
MO Center= 4.6D-01, -8.2D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.315974 3 C s 43 -2.766172 2 C s
131 -2.435685 8 H s 101 1.519061 5 H s
141 -1.330535 9 H s 121 1.150077 7 H s
15 0.526285 1 C px 74 -0.457819 3 C py
16 -0.363497 1 C py 44 0.363824 2 C px
Vector 17 Occ=0.000000D+00 E= 3.608488D-02
MO Center= -1.3D+00, 7.1D-01, -1.1D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.385598 2 C s 72 -5.750835 3 C s
91 -4.078707 4 H s 101 2.692267 5 H s
45 -1.850326 2 C py 17 -1.744844 1 C pz
73 1.680769 3 C px 111 1.665174 6 H s
14 -1.388665 1 C s 46 0.819210 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.545185D-02
MO Center= 8.4D-01, -2.4D-01, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.918722 9 H s 121 -4.964072 7 H s
131 -4.850330 8 H s 43 4.808499 2 C s
73 -3.588063 3 C px 44 3.299444 2 C px
74 -2.910085 3 C py 72 -2.237328 3 C s
45 2.060974 2 C py 101 1.477937 5 H s
Vector 19 Occ=0.000000D+00 E= 5.467563D-02
MO Center= -9.9D-01, -5.4D-01, 6.6D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.541022 6 H s 131 -3.496367 8 H s
101 -3.413845 5 H s 43 -2.232501 2 C s
141 1.665498 9 H s 16 1.617871 1 C py
73 -1.515230 3 C px 44 1.275503 2 C px
14 1.137663 1 C s 72 1.109264 3 C s
Vector 20 Occ=0.000000D+00 E= 7.989386D-02
MO Center= -7.8D-01, 5.4D-02, 7.2D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.275801 1 C s 44 2.886373 2 C px
15 2.839433 1 C px 91 2.540085 4 H s
43 -2.394038 2 C s 121 -2.231801 7 H s
17 2.095941 1 C pz 131 -1.889065 8 H s
74 -1.005825 3 C py 10 -0.806192 1 C s
Vector 21 Occ=0.000000D+00 E= 8.841254D-02
MO Center= 4.9D-02, -2.6D-01, -3.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.246888 2 C s 72 -11.316370 3 C s
45 -5.409311 2 C py 14 -5.347052 1 C s
16 3.117023 1 C py 121 2.983186 7 H s
111 2.887091 6 H s 73 2.747515 3 C px
74 -2.394562 3 C py 101 -2.016518 5 H s
Vector 22 Occ=0.000000D+00 E= 8.898372D-02
MO Center= 3.2D-01, -2.8D-01, -5.4D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.033843 2 C s 72 -14.261386 3 C s
14 -11.439252 1 C s 45 -6.628696 2 C py
121 5.462840 7 H s 73 4.520784 3 C px
15 -3.566436 1 C px 44 -3.537834 2 C px
141 -2.706624 9 H s 101 -2.591091 5 H s
Vector 23 Occ=0.000000D+00 E= 1.031473D-01
MO Center= -3.9D-01, 1.0D+00, -4.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.542956 2 C s 14 -13.271059 1 C s
72 -7.669569 3 C s 15 -4.062800 1 C px
73 4.053318 3 C px 45 -3.920262 2 C py
44 -3.784749 2 C px 141 -3.606885 9 H s
121 3.257171 7 H s 131 3.233120 8 H s
Vector 24 Occ=0.000000D+00 E= 1.146335D-01
MO Center= 2.7D-01, 1.3D-01, 2.3D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.267664 1 C s 43 -10.016941 2 C s
44 6.547738 2 C px 72 -3.356040 3 C s
73 -3.216596 3 C px 16 2.769963 1 C py
15 2.172018 1 C px 45 -2.049677 2 C py
141 1.837064 9 H s 68 -1.420225 3 C s
Vector 25 Occ=0.000000D+00 E= 1.228221D-01
MO Center= -8.5D-01, 5.1D-01, -6.5D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.866604 1 C s 101 -3.280803 5 H s
44 3.200048 2 C px 111 -3.066674 6 H s
72 3.018342 3 C s 141 -2.433532 9 H s
91 -2.300520 4 H s 43 -1.675021 2 C s
39 -1.352029 2 C s 121 -1.278807 7 H s
Vector 26 Occ=0.000000D+00 E= 1.376952D-01
MO Center= 3.5D-01, 5.0D-01, 6.6D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.875537 1 C s 121 5.993552 7 H s
45 -3.735215 2 C py 43 -3.600915 2 C s
72 -3.379036 3 C s 111 -2.957054 6 H s
131 -2.206324 8 H s 141 2.049349 9 H s
39 1.594023 2 C s 91 -1.478231 4 H s
Vector 27 Occ=0.000000D+00 E= 1.384865D-01
MO Center= 2.9D-01, -2.8D-01, -6.5D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 21.536484 1 C s 72 -14.605205 3 C s
44 12.895588 2 C px 74 -7.169652 3 C py
15 6.710085 1 C px 43 -4.292990 2 C s
131 -4.306853 8 H s 17 3.235410 1 C pz
91 3.147029 4 H s 121 -2.601131 7 H s
Vector 28 Occ=0.000000D+00 E= 1.421036D-01
MO Center= 3.0D-01, -4.0D-01, 4.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.481716 3 C s 14 -10.077725 1 C s
101 4.202953 5 H s 44 -4.064841 2 C px
141 -3.704734 9 H s 91 -2.759371 4 H s
131 -2.736017 8 H s 17 -2.463829 1 C pz
68 -2.226151 3 C s 16 -1.860380 1 C py
Vector 29 Occ=0.000000D+00 E= 1.466478D-01
MO Center= 4.7D-01, -9.4D-01, -1.9D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.774483 1 C s 44 11.081698 2 C px
72 -9.420314 3 C s 74 -7.377490 3 C py
131 -7.303641 8 H s 15 5.267553 1 C px
111 5.098646 6 H s 45 -4.076342 2 C py
46 4.094542 2 C pz 16 3.714739 1 C py
Vector 30 Occ=0.000000D+00 E= 1.593614D-01
MO Center= 6.3D-01, -1.5D-01, -2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.009123 3 C s 14 -11.595295 1 C s
45 11.257972 2 C py 73 -11.093125 3 C px
141 9.348990 9 H s 121 -8.106553 7 H s
131 -7.021025 8 H s 15 -4.062126 1 C px
91 3.230039 4 H s 10 1.933869 1 C s
Vector 31 Occ=0.000000D+00 E= 1.655208D-01
MO Center= 1.6D-01, 3.2D-02, -4.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 44.583529 3 C s 43 -38.710761 2 C s
44 -12.274796 2 C px 74 11.484283 3 C py
45 10.010091 2 C py 14 -6.990728 1 C s
91 5.324737 4 H s 111 -5.075634 6 H s
17 4.336234 1 C pz 131 3.795500 8 H s
Vector 32 Occ=0.000000D+00 E= 1.817534D-01
MO Center= -1.0D+00, 4.0D-01, 4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.619512 3 C s 45 6.010671 2 C py
111 -4.780968 6 H s 43 -4.578560 2 C s
121 -4.505174 7 H s 131 3.690720 8 H s
101 3.519643 5 H s 74 3.417435 3 C py
16 -2.979585 1 C py 100 -2.269142 5 H s
Vector 33 Occ=0.000000D+00 E= 2.074883D-01
MO Center= -1.5D-01, -3.3D-01, 2.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.609274 1 C s 72 -22.084853 3 C s
44 13.545911 2 C px 45 -7.492923 2 C py
74 -7.337932 3 C py 15 6.912829 1 C px
68 3.523123 3 C s 130 -2.611942 8 H s
73 2.551940 3 C px 131 -2.131201 8 H s
Vector 34 Occ=0.000000D+00 E= 2.125551D-01
MO Center= -2.9D-02, 4.7D-01, -3.9D-02, r^2= 9.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.471431 2 C s 72 -5.215504 3 C s
73 4.832749 3 C px 14 3.536434 1 C s
141 -3.447258 9 H s 120 -3.000884 7 H s
130 2.058361 8 H s 131 2.068574 8 H s
39 1.935613 2 C s 140 -1.905703 9 H s
Vector 35 Occ=0.000000D+00 E= 2.177615D-01
MO Center= 3.9D-01, -1.4D-01, -1.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.831935 2 C s 72 -47.673750 3 C s
14 -30.265271 1 C s 45 -15.622788 2 C py
15 -7.589549 1 C px 73 7.448602 3 C px
74 -6.268204 3 C py 121 5.897521 7 H s
44 -5.771602 2 C px 39 -3.754470 2 C s
Vector 36 Occ=0.000000D+00 E= 2.577291D-01
MO Center= -4.0D-01, 2.5D-01, -1.8D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.521891 1 C s 44 15.725723 2 C px
43 -10.956001 2 C s 72 -10.137083 3 C s
15 7.638800 1 C px 74 -6.544746 3 C py
121 -6.034648 7 H s 73 -5.378634 3 C px
131 -5.401520 8 H s 141 4.875625 9 H s
Vector 37 Occ=0.000000D+00 E= 2.861562D-01
MO Center= -1.1D+00, 3.3D-01, -4.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.829387 1 C s 10 8.221957 1 C s
43 -8.052245 2 C s 72 -7.947943 3 C s
73 7.034268 3 C px 45 -6.790896 2 C py
39 -5.973987 2 C s 121 5.348581 7 H s
90 -5.176526 4 H s 141 -4.932205 9 H s
Vector 38 Occ=0.000000D+00 E= 3.465660D-01
MO Center= 2.8D-01, -1.5D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 20.257103 1 C s 43 -14.897168 2 C s
44 13.745742 2 C px 73 -12.059296 3 C px
45 9.691727 2 C py 72 8.054955 3 C s
131 -7.486926 8 H s 121 -7.335343 7 H s
141 6.987201 9 H s 74 -6.610290 3 C py
Vector 39 Occ=0.000000D+00 E= 3.653540D-01
MO Center= 3.9D-01, -4.6D-01, 1.4D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.733166 3 C s 68 -9.159336 3 C s
39 7.870555 2 C s 14 -7.117560 1 C s
44 -6.311046 2 C px 43 -5.574710 2 C s
74 4.919861 3 C py 41 -4.320703 2 C py
70 -3.949813 3 C py 45 3.221860 2 C py
Vector 40 Occ=0.000000D+00 E= 4.076161D-01
MO Center= 8.3D-02, 1.1D-01, -6.4D-03, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.407383 2 C s 72 -8.612973 3 C s
68 -6.044696 3 C s 45 -5.608943 2 C py
14 -4.031964 1 C s 121 2.938741 7 H s
64 2.366211 3 C s 73 2.160331 3 C px
110 -1.809517 6 H s 15 -1.669475 1 C px
Vector 41 Occ=0.000000D+00 E= 4.299218D-01
MO Center= -3.5D-01, 1.1D-01, 9.6D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.331744 2 C s 14 -8.351795 1 C s
39 -5.678133 2 C s 73 -4.346825 3 C px
141 3.626406 9 H s 10 -3.426458 1 C s
121 -2.677519 7 H s 35 2.575953 2 C s
130 -2.423480 8 H s 15 -2.204927 1 C px
Vector 42 Occ=0.000000D+00 E= 4.384781D-01
MO Center= 5.5D-02, 1.6D-01, -2.4D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.497218 3 C s 43 11.892889 2 C s
14 -6.566433 1 C s 10 -6.130745 1 C s
45 -4.704027 2 C py 74 -3.879597 3 C py
100 2.861611 5 H s 121 2.669573 7 H s
120 2.601133 7 H s 131 -2.358970 8 H s
Vector 43 Occ=0.000000D+00 E= 4.625022D-01
MO Center= -7.6D-01, 2.9D-01, -1.3D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.532384 2 C s 72 -8.940660 3 C s
45 -4.687034 2 C py 68 -4.163211 3 C s
111 3.497036 6 H s 74 -3.474173 3 C py
44 3.234854 2 C px 17 -3.191579 1 C pz
16 2.679531 1 C py 131 -2.499000 8 H s
Vector 44 Occ=0.000000D+00 E= 4.760197D-01
MO Center= -3.7D-01, 1.4D-01, -1.6D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.285019 2 C s 39 -4.142842 2 C s
16 -2.913003 1 C py 73 2.426138 3 C px
101 2.068552 5 H s 141 -1.840059 9 H s
120 -1.578615 7 H s 121 -1.466019 7 H s
72 -1.453300 3 C s 140 -1.428550 9 H s
Vector 45 Occ=0.000000D+00 E= 5.062150D-01
MO Center= 2.8D-01, -3.6D-01, 9.7D-02, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -23.158709 3 C s 43 22.492866 2 C s
10 -8.894045 1 C s 45 -7.287187 2 C py
14 -5.986763 1 C s 73 2.999438 3 C px
39 2.927001 2 C s 6 2.551353 1 C s
121 2.475231 7 H s 74 -2.316110 3 C py
Vector 46 Occ=0.000000D+00 E= 5.219675D-01
MO Center= -1.1D-01, -8.7D-02, -1.6D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.677197 1 C s 14 5.042022 1 C s
39 -4.503508 2 C s 45 -3.402553 2 C py
6 -3.323292 1 C s 72 -2.994019 3 C s
120 2.939749 7 H s 43 -2.558686 2 C s
90 -2.391983 4 H s 130 -2.366086 8 H s
Vector 47 Occ=0.000000D+00 E= 5.272749D-01
MO Center= 5.2D-01, 1.4D-01, 7.0D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.810725 2 C s 72 -4.056847 3 C s
68 2.493944 3 C s 13 -1.536624 1 C pz
100 1.363258 5 H s 64 -1.257936 3 C s
120 -1.253167 7 H s 14 -1.224698 1 C s
90 -1.086380 4 H s 42 0.918374 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.389204D-01
MO Center= 4.3D-01, -6.5D-01, 6.0D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -11.904249 3 C s 68 11.077033 3 C s
39 -7.816418 2 C s 43 7.257351 2 C s
10 6.048952 1 C s 64 -3.814651 3 C s
44 2.918239 2 C px 14 2.853781 1 C s
35 2.858965 2 C s 121 -2.474291 7 H s
Vector 49 Occ=0.000000D+00 E= 5.496332D-01
MO Center= -3.7D-01, 1.9D-01, -2.3D-01, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.950815 1 C s 43 7.463695 2 C s
72 -5.807416 3 C s 68 -5.004335 3 C s
6 -3.234608 1 C s 140 3.001467 9 H s
90 -2.448946 4 H s 39 -2.159726 2 C s
74 -2.116184 3 C py 100 -2.084605 5 H s
Vector 50 Occ=0.000000D+00 E= 5.599463D-01
MO Center= 3.1D-01, 4.2D-01, -2.9D-01, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.094609 2 C s 14 -7.983693 1 C s
39 -7.418107 2 C s 10 -3.858957 1 C s
72 -3.754308 3 C s 44 -3.263922 2 C px
120 2.737158 7 H s 73 2.327688 3 C px
15 -2.185316 1 C px 131 2.146878 8 H s
Vector 51 Occ=0.000000D+00 E= 5.676739D-01
MO Center= -4.6D-01, 2.9D-01, 3.0D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.574403 1 C s 68 7.113757 3 C s
72 -6.057108 3 C s 44 5.702572 2 C px
100 -3.068467 5 H s 101 3.007537 5 H s
15 2.559144 1 C px 12 2.534349 1 C py
121 -2.338776 7 H s 74 -2.297409 3 C py
Vector 52 Occ=0.000000D+00 E= 5.788255D-01
MO Center= -8.9D-01, -3.8D-01, 2.1D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.518891 2 C s 72 -10.079019 3 C s
10 -7.584222 1 C s 110 3.960687 6 H s
68 3.843735 3 C s 14 -3.013563 1 C s
45 -3.012731 2 C py 39 -2.787739 2 C s
111 -2.740422 6 H s 13 -2.469554 1 C pz
Vector 53 Occ=0.000000D+00 E= 5.992481D-01
MO Center= -6.2D-02, 1.1D-02, -4.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.666013 2 C s 39 -11.446721 2 C s
72 -10.595966 3 C s 14 -6.910064 1 C s
10 6.008441 1 C s 44 -3.767776 2 C px
45 -3.478247 2 C py 15 -3.258027 1 C px
68 3.058727 3 C s 11 2.803061 1 C px
Vector 54 Occ=0.000000D+00 E= 6.030502D-01
MO Center= 1.8D-01, 1.1D-01, 3.5D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.438588 2 C s 39 -9.691681 2 C s
72 -8.851653 3 C s 10 6.139508 1 C s
45 -3.691497 2 C py 44 -3.264832 2 C px
14 -3.033434 1 C s 15 -2.454935 1 C px
40 2.384595 2 C px 11 2.356861 1 C px
Vector 55 Occ=0.000000D+00 E= 6.440571D-01
MO Center= 4.4D-01, -1.9D-01, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.401998 1 C s 39 -4.626874 2 C s
43 4.202019 2 C s 72 -3.639884 3 C s
90 -2.444583 4 H s 6 -1.850895 1 C s
13 -1.631002 1 C pz 35 1.436349 2 C s
14 1.313687 1 C s 27 -1.217392 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.772186D-01
MO Center= 2.9D-01, 2.2D-02, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.947204 1 C s 43 -7.239753 2 C s
39 5.021193 2 C s 10 -4.617093 1 C s
44 2.883568 2 C px 72 2.313354 3 C s
73 -1.565154 3 C px 15 1.407481 1 C px
6 1.399187 1 C s 45 1.354234 2 C py
Vector 57 Occ=0.000000D+00 E= 6.877766D-01
MO Center= 9.1D-01, -2.6D-01, 1.5D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.472288 1 C s 43 -10.805096 2 C s
44 9.968581 2 C px 73 -9.402071 3 C px
45 8.018518 2 C py 72 6.985091 3 C s
120 -6.190584 7 H s 130 -5.923386 8 H s
121 -5.624821 7 H s 10 5.592169 1 C s
Vector 58 Occ=0.000000D+00 E= 7.014004D-01
MO Center= -7.9D-01, 1.8D-01, -1.7D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.477066 1 C s 43 -13.223698 2 C s
10 -7.720643 1 C s 44 6.543917 2 C px
39 5.032813 2 C s 15 4.887207 1 C px
40 -3.682645 2 C px 11 -3.620065 1 C px
72 -3.512884 3 C s 90 -2.958104 4 H s
Vector 59 Occ=0.000000D+00 E= 7.220421D-01
MO Center= 7.5D-01, -1.9D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.464652 3 C s 43 -19.578654 2 C s
68 -15.388693 3 C s 39 14.653526 2 C s
41 -6.482156 2 C py 74 6.394721 3 C py
70 -6.308471 3 C py 44 -6.009795 2 C px
45 6.010829 2 C py 40 5.155514 2 C px
Vector 60 Occ=0.000000D+00 E= 7.802559D-01
MO Center= 1.7D-01, -1.4D-01, 1.2D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.494587 2 C s 69 3.376537 3 C px
40 -3.322448 2 C px 73 -2.613041 3 C px
41 -2.308368 2 C py 44 2.270969 2 C px
141 2.192043 9 H s 131 -2.124210 8 H s
121 -2.106693 7 H s 45 1.993604 2 C py
Vector 61 Occ=0.000000D+00 E= 8.113720D-01
MO Center= -4.0D-01, 5.0D-01, 3.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.048560 1 C s 43 -3.934363 2 C s
68 3.938953 3 C s 41 3.605210 2 C py
72 -2.826253 3 C s 10 -2.706891 1 C s
45 -2.275509 2 C py 12 -1.804100 1 C py
119 -1.788216 7 H s 121 1.638491 7 H s
Vector 62 Occ=0.000000D+00 E= 8.748062D-01
MO Center= -8.8D-01, 1.4D-01, -9.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.925709 2 C s 14 1.813732 1 C s
69 -1.818642 3 C px 40 1.745829 2 C px
72 -1.591073 3 C s 41 1.259680 2 C py
70 -1.019631 3 C py 129 -0.861144 8 H s
119 -0.810624 7 H s 120 -0.800324 7 H s
Vector 63 Occ=0.000000D+00 E= 9.171732D-01
MO Center= 1.1D+00, -1.0D+00, 2.0D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.663603 1 C s 69 3.470711 3 C px
39 2.635578 2 C s 40 -2.270858 2 C px
43 -2.114545 2 C s 44 2.037845 2 C px
70 2.005389 3 C py 139 -1.703256 9 H s
73 -1.555961 3 C px 41 -1.541090 2 C py
Vector 64 Occ=0.000000D+00 E= 9.383922D-01
MO Center= 4.1D-02, -3.4D-02, -5.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.702439 2 C s 10 -8.475435 1 C s
40 -4.578043 2 C px 72 -4.222847 3 C s
41 -3.375125 2 C py 11 -3.180618 1 C px
14 3.126577 1 C s 69 2.589995 3 C px
68 -2.518497 3 C s 35 -2.121267 2 C s
Vector 65 Occ=0.000000D+00 E= 9.541369D-01
MO Center= -1.8D-01, 5.4D-02, -1.1D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.284817 1 C s 40 2.294488 2 C px
68 -2.262110 3 C s 39 -2.066667 2 C s
14 -1.699487 1 C s 72 1.625109 3 C s
41 -1.458656 2 C py 43 1.248256 2 C s
11 1.118105 1 C px 42 -0.822122 2 C pz
Vector 66 Occ=0.000000D+00 E= 9.760968D-01
MO Center= 1.5D-01, 3.9D-01, -2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.060871 1 C s 43 -2.604420 2 C s
40 -1.996871 2 C px 44 1.440657 2 C px
68 1.431128 3 C s 99 1.386366 5 H s
27 -1.153571 1 C dyy 11 -1.076205 1 C px
6 -0.998964 1 C s 28 -0.952027 1 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013294D+00
MO Center= 8.1D-01, -7.4D-01, 1.3D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.425121 2 C s 10 -2.900791 1 C s
41 -1.358187 2 C py 71 -1.343662 3 C pz
72 -1.326549 3 C s 40 -1.230495 2 C px
137 1.232869 8 H pz 14 1.223999 1 C s
42 1.095159 2 C pz 35 -0.902365 2 C s
Vector 68 Occ=0.000000D+00 E= 1.038433D+00
MO Center= -6.5D-02, 5.2D-02, 2.2D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.332431 2 C s 72 5.211177 3 C s
43 -4.831075 2 C s 41 -3.862955 2 C py
68 -3.081787 3 C s 40 2.414391 2 C px
35 -1.984662 2 C s 45 1.990713 2 C py
12 1.875361 1 C py 99 -1.383959 5 H s
Vector 69 Occ=0.000000D+00 E= 1.089504D+00
MO Center= -6.0D-01, 7.5D-02, 1.0D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.198740 2 C s 14 -5.365885 1 C s
68 -5.344238 3 C s 72 -5.215694 3 C s
45 -2.884171 2 C py 12 -2.171041 1 C py
35 2.168542 2 C s 70 -1.821227 3 C py
109 -1.586077 6 H s 40 1.510512 2 C px
Vector 70 Occ=0.000000D+00 E= 1.111142D+00
MO Center= -1.7D-01, -1.0D-02, 4.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.504416 2 C s 10 4.447408 1 C s
35 1.867414 2 C s 86 1.555398 3 C dyz
6 -1.476053 1 C s 13 1.472750 1 C pz
40 1.361931 2 C px 41 1.367401 2 C py
99 -1.289298 5 H s 25 -1.274477 1 C dxy
Vector 71 Occ=0.000000D+00 E= 1.140651D+00
MO Center= -2.2D-01, -7.0D-02, 1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.822210 3 C s 13 2.658592 1 C pz
40 2.373800 2 C px 41 -2.353645 2 C py
14 -2.286668 1 C s 45 2.262988 2 C py
10 2.129428 1 C s 70 -2.109124 3 C py
64 -1.677441 3 C s 82 -1.425479 3 C dxx
Vector 72 Occ=0.000000D+00 E= 1.163713D+00
MO Center= -4.8D-01, 1.2D-01, -7.9D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.575936 1 C s 43 -5.540427 2 C s
41 2.901446 2 C py 12 -2.799375 1 C py
13 2.769017 1 C pz 44 2.477909 2 C px
72 2.189014 3 C s 70 2.049498 3 C py
68 1.983422 3 C s 109 -1.887957 6 H s
Vector 73 Occ=0.000000D+00 E= 1.188382D+00
MO Center= -2.7D-01, 2.7D-03, -2.1D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.202710 1 C s 43 -4.999424 2 C s
72 4.091411 3 C s 68 4.015081 3 C s
39 -2.885462 2 C s 40 2.553497 2 C px
12 -2.333745 1 C py 11 2.169763 1 C px
14 2.084824 1 C s 45 1.662505 2 C py
Vector 74 Occ=0.000000D+00 E= 1.199070D+00
MO Center= -8.7D-01, 2.6D-01, -8.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.162702 3 C s 64 -3.879720 3 C s
11 -3.751232 1 C px 10 -3.528901 1 C s
72 -3.162661 3 C s 35 3.044046 2 C s
43 2.806662 2 C s 82 -2.669316 3 C dxx
56 2.614063 2 C dyy 85 -2.482620 3 C dyy
Vector 75 Occ=0.000000D+00 E= 1.222030D+00
MO Center= 7.2D-02, 5.1D-02, -5.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.718748 3 C s 43 -3.836423 2 C s
10 -3.481613 1 C s 69 -2.264430 3 C px
72 1.864961 3 C s 6 1.754497 1 C s
29 1.683457 1 C dzz 41 1.650681 2 C py
26 1.510744 1 C dxz 90 1.496574 4 H s
Vector 76 Occ=0.000000D+00 E= 1.286056D+00
MO Center= 5.6D-01, 2.2D-02, 1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.262013 3 C s 72 -1.733521 3 C s
83 -1.593064 3 C dxy 85 -1.590467 3 C dyy
53 -1.547734 2 C dxx 130 -1.543191 8 H s
64 -1.514551 3 C s 129 1.326904 8 H s
35 -1.280592 2 C s 74 -1.233208 3 C py
Vector 77 Occ=0.000000D+00 E= 1.306953D+00
MO Center= -2.4D-01, 2.0D-02, -6.7D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 12.561294 3 C s 10 -11.133987 1 C s
72 -9.529331 3 C s 43 6.962235 2 C s
40 -6.454708 2 C px 70 4.572724 3 C py
39 -4.169624 2 C s 41 3.773025 2 C py
11 -3.654866 1 C px 29 2.638237 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.321103D+00
MO Center= -3.6D-01, 4.4D-01, 7.3D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.252085 1 C s 40 4.796371 2 C px
39 -2.460775 2 C s 68 -2.192609 3 C s
14 -1.648545 1 C s 27 -1.616940 1 C dyy
70 -1.532756 3 C py 41 -1.326748 2 C py
72 1.325789 3 C s 86 -1.126327 3 C dyz
Vector 79 Occ=0.000000D+00 E= 1.370218D+00
MO Center= -3.8D-01, 2.8D-01, 8.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.761485 2 C s 43 -5.015831 2 C s
72 3.508098 3 C s 10 -2.243331 1 C s
57 -2.143135 2 C dyz 82 -1.885687 3 C dxx
100 1.767409 5 H s 64 -1.620859 3 C s
41 -1.501920 2 C py 45 1.489774 2 C py
Vector 80 Occ=0.000000D+00 E= 1.387585D+00
MO Center= -1.3D-01, 1.7D-01, -3.0D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.070004 2 C s 43 -13.161552 2 C s
72 9.808095 3 C s 68 -9.546002 3 C s
41 -3.961216 2 C py 35 -3.498739 2 C s
58 -3.080319 2 C dzz 24 -2.865234 1 C dxx
70 -2.773927 3 C py 6 -2.696901 1 C s
Vector 81 Occ=0.000000D+00 E= 1.404846D+00
MO Center= -5.8D-01, 1.7D-01, -2.5D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.969622 3 C s 43 -5.540095 2 C s
68 -2.520609 3 C s 45 2.489677 2 C py
13 2.451324 1 C pz 27 1.980626 1 C dyy
109 -1.917554 6 H s 83 1.810738 3 C dxy
70 -1.798491 3 C py 74 1.768262 3 C py
Vector 82 Occ=0.000000D+00 E= 1.418702D+00
MO Center= 4.2D-01, 4.0D-02, -1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.293148 2 C s 43 -6.058236 2 C s
72 4.676159 3 C s 10 -3.733402 1 C s
129 2.002451 8 H s 140 -1.961682 9 H s
83 -1.951857 3 C dxy 99 -1.869031 5 H s
139 -1.711901 9 H s 25 -1.641461 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.442364D+00
MO Center= -7.7D-01, 1.5D-01, -7.0D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.789550 1 C s 39 -4.688461 2 C s
28 -4.144206 1 C dyz 68 3.336277 3 C s
72 -3.249525 3 C s 43 3.096626 2 C s
99 2.998499 5 H s 109 -2.787340 6 H s
12 -2.425420 1 C py 6 -2.366477 1 C s
Vector 84 Occ=0.000000D+00 E= 1.447557D+00
MO Center= -1.8D-02, 7.9D-02, 2.5D-01, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.291006 1 C s 39 -6.311071 2 C s
68 4.104920 3 C s 29 -3.742263 1 C dzz
41 3.563880 2 C py 44 3.573525 2 C px
72 -3.474480 3 C s 43 3.375431 2 C s
6 -2.979883 1 C s 89 2.854006 4 H s
Vector 85 Occ=0.000000D+00 E= 1.480925D+00
MO Center= 4.4D-01, -3.2D-01, 4.1D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.495489 3 C s 10 9.352464 1 C s
39 -7.568534 2 C s 72 -6.548779 3 C s
85 -4.776222 3 C dyy 64 -4.344540 3 C s
35 3.829534 2 C s 6 -3.566426 1 C s
82 -3.161305 3 C dxx 29 -2.881667 1 C dzz
Vector 86 Occ=0.000000D+00 E= 1.508228D+00
MO Center= 5.7D-01, -1.0D+00, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.962372 1 C s 68 7.998539 3 C s
44 5.882155 2 C px 43 -4.832863 2 C s
39 -4.429545 2 C s 130 -3.919148 8 H s
73 -2.879124 3 C px 129 -2.857823 8 H s
121 -2.731772 7 H s 10 2.635683 1 C s
Vector 87 Occ=0.000000D+00 E= 1.519178D+00
MO Center= -1.0D-02, 2.4D-01, -1.7D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.861477 2 C s 14 3.285415 1 C s
26 3.263601 1 C dxz 89 -3.114024 4 H s
43 -2.595018 2 C s 55 2.389950 2 C dxz
44 2.163502 2 C px 120 -2.099268 7 H s
97 -1.880029 4 H pz 73 -1.726641 3 C px
Vector 88 Occ=0.000000D+00 E= 1.534890D+00
MO Center= -4.3D-02, 2.5D-01, 7.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.174303 2 C s 14 -11.034977 1 C s
39 -9.182743 2 C s 10 -5.672184 1 C s
72 -5.649623 3 C s 44 -4.920892 2 C px
73 4.075881 3 C px 45 -3.987345 2 C py
68 3.333408 3 C s 120 3.212768 7 H s
Vector 89 Occ=0.000000D+00 E= 1.546722D+00
MO Center= -3.3D-01, -1.9D-01, -2.9D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.778493 1 C s 14 5.046031 1 C s
39 -3.791843 2 C s 110 -2.594217 6 H s
83 -2.521082 3 C dxy 90 -2.368741 4 H s
73 2.335306 3 C px 129 2.150549 8 H s
70 2.118037 3 C py 11 -2.031530 1 C px
Vector 90 Occ=0.000000D+00 E= 1.595806D+00
MO Center= -4.8D-01, 5.8D-02, -6.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 6.046468 1 C s 14 5.726427 1 C s
10 -5.558862 1 C s 27 4.262641 1 C dyy
39 4.214739 2 C s 99 -3.846271 5 H s
29 3.424316 1 C dzz 139 2.929785 9 H s
68 -2.856994 3 C s 24 2.635636 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.699092D+00
MO Center= -3.3D-01, 4.0D-01, -1.5D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.301590 1 C s 54 4.861964 2 C dxy
10 -4.566056 1 C s 6 4.035822 1 C s
25 3.945898 1 C dxy 109 -3.340230 6 H s
27 3.306628 1 C dyy 68 3.166205 3 C s
72 -3.055036 3 C s 56 -2.735275 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.874786D+00
MO Center= 1.9D-01, -4.2D-02, -1.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 8.064708 7 H s 56 -7.323824 2 C dyy
82 6.611380 3 C dxx 139 -6.402548 9 H s
54 -5.920880 2 C dxy 10 -5.367680 1 C s
35 -4.144816 2 C s 39 3.531087 2 C s
64 2.866269 3 C s 72 -2.690191 3 C s
Vector 93 Occ=0.000000D+00 E= 1.979808D+00
MO Center= 4.4D-01, -4.3D-02, 3.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.617410 2 C dxx 64 -6.502038 3 C s
129 6.380020 8 H s 43 5.906347 2 C s
85 -5.894295 3 C dyy 6 -5.737196 1 C s
10 5.574874 1 C s 14 -5.385061 1 C s
82 -5.405591 3 C dxx 35 4.823277 2 C s
Vector 94 Occ=0.000000D+00 E= 2.622546D+00
MO Center= -8.8D-01, 4.8D-01, 1.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.256291 2 C s 72 -4.110382 3 C s
99 -3.460536 5 H s 12 1.764187 1 C py
14 -1.669572 1 C s 109 1.472458 6 H s
119 1.409111 7 H s 45 -1.372611 2 C py
98 1.175920 5 H s 89 1.027926 4 H s
Vector 95 Occ=0.000000D+00 E= 2.647244D+00
MO Center= -1.1D+00, -2.9D-02, -1.6D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.309343 2 C s 43 -3.244333 2 C s
68 -3.105867 3 C s 109 2.976937 6 H s
72 2.823885 3 C s 89 -2.489989 4 H s
139 -1.967439 9 H s 10 -1.929899 1 C s
82 1.894286 3 C dxx 35 -1.787696 2 C s
Vector 96 Occ=0.000000D+00 E= 2.747336D+00
MO Center= 5.0D-01, -2.3D-01, 3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.191087 7 H s 129 -3.857366 8 H s
10 -2.464253 1 C s 39 2.392544 2 C s
35 -2.114590 2 C s 64 1.944729 3 C s
56 -1.935033 2 C dyy 14 1.697682 1 C s
82 1.377701 3 C dxx 41 -1.338469 2 C py
Vector 97 Occ=0.000000D+00 E= 2.767475D+00
MO Center= 3.8D-01, 5.9D-02, 7.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.533427 5 H s 43 1.455995 2 C s
14 -1.255219 1 C s 38 1.142503 2 C pz
67 0.994619 3 C pz 34 -0.915654 2 C pz
68 -0.918923 3 C s 72 -0.906726 3 C s
12 0.841870 1 C py 26 -0.811334 1 C dxz
Vector 98 Occ=0.000000D+00 E= 2.822408D+00
MO Center= 9.7D-01, -1.8D-01, 6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.742703 3 C s 139 4.269625 9 H s
43 -3.714857 2 C s 45 2.617787 2 C py
68 -2.489116 3 C s 119 2.497346 7 H s
39 2.202097 2 C s 41 -2.147809 2 C py
129 1.987590 8 H s 64 -1.824410 3 C s
Vector 99 Occ=0.000000D+00 E= 2.890641D+00
MO Center= 6.3D-01, -3.3D-01, 1.2D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.409498 2 C s 109 -1.364471 6 H s
72 -1.352832 3 C s 38 1.230101 2 C pz
67 -1.194370 3 C pz 139 -0.948039 9 H s
14 -0.890269 1 C s 63 0.867153 3 C pz
34 -0.840535 2 C pz 129 -0.763594 8 H s
Vector 100 Occ=0.000000D+00 E= 2.967660D+00
MO Center= 4.5D-01, -1.3D-01, 3.8D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.213122 2 C s 69 3.141356 3 C px
119 2.822292 7 H s 139 -2.831963 9 H s
41 -2.795516 2 C py 68 -2.293987 3 C s
6 2.226668 1 C s 109 -2.230602 6 H s
35 -2.187732 2 C s 53 -1.846421 2 C dxx
Vector 101 Occ=0.000000D+00 E= 3.014790D+00
MO Center= -6.9D-01, 6.5D-02, -1.1D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.547857 1 C s 99 4.235970 5 H s
89 4.173401 4 H s 6 -4.113134 1 C s
129 3.968005 8 H s 43 -3.935437 2 C s
64 -3.777459 3 C s 109 3.552852 6 H s
82 -2.658082 3 C dxx 85 -2.465722 3 C dyy
Vector 102 Occ=0.000000D+00 E= 3.103642D+00
MO Center= -1.2D-02, -1.7D-03, 6.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.032844 6 H s 12 1.507123 1 C py
119 -1.091657 7 H s 99 -1.033672 5 H s
139 1.034722 9 H s 35 1.007763 2 C s
10 0.999321 1 C s 51 -0.962047 2 C dyz
64 -0.962777 3 C s 82 -0.948677 3 C dxx
Vector 103 Occ=0.000000D+00 E= 3.152315D+00
MO Center= -3.1D-01, 6.7D-03, -7.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.979266 2 C s 89 1.644857 4 H s
72 -1.632541 3 C s 10 1.508423 1 C s
39 -1.488319 2 C s 13 1.329038 1 C pz
99 -1.215855 5 H s 40 1.173768 2 C px
109 -1.010113 6 H s 54 0.822952 2 C dxy
Vector 104 Occ=0.000000D+00 E= 3.158599D+00
MO Center= 4.7D-02, -2.8D-02, -1.8D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.331237 1 C s 119 -2.093758 7 H s
40 2.011733 2 C px 53 1.913994 2 C dxx
35 1.785799 2 C s 70 -1.636202 3 C py
85 -1.637352 3 C dyy 89 -1.434528 4 H s
36 1.171050 2 C px 11 1.111822 1 C px
Vector 105 Occ=0.000000D+00 E= 3.168383D+00
MO Center= 6.3D-01, -4.5D-01, 1.0D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -1.620820 4 H s 43 1.557457 2 C s
72 -1.466029 3 C s 26 1.037484 1 C dxz
80 1.015930 3 C dyz 13 -0.906433 1 C pz
64 0.828043 3 C s 78 0.829279 3 C dxz
82 0.830894 3 C dxx 139 -0.809440 9 H s
Vector 106 Occ=0.000000D+00 E= 3.194706D+00
MO Center= 1.6D-01, 2.6D-02, -1.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.828029 3 C s 10 2.353251 1 C s
119 -2.317999 7 H s 64 -2.168238 3 C s
40 1.698730 2 C px 139 1.688610 9 H s
69 -1.595504 3 C px 99 -1.515486 5 H s
41 1.333371 2 C py 82 -1.332144 3 C dxx
Vector 107 Occ=0.000000D+00 E= 3.229644D+00
MO Center= -5.0D-01, 4.2D-02, -1.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.369518 3 C s 109 1.922304 6 H s
25 -1.508791 1 C dxy 43 -1.411262 2 C s
14 1.275372 1 C s 41 1.181169 2 C py
83 -1.065268 3 C dxy 39 -1.040994 2 C s
28 1.026072 1 C dyz 69 -0.996053 3 C px
Vector 108 Occ=0.000000D+00 E= 3.281721D+00
MO Center= 3.9D-02, 1.1D-02, -3.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.864326 3 C s 40 1.821505 2 C px
10 1.527125 1 C s 69 -1.445849 3 C px
119 -1.336083 7 H s 83 -1.310581 3 C dxy
41 1.155425 2 C py 43 -1.024542 2 C s
85 -0.952892 3 C dyy 26 0.888919 1 C dxz
Vector 109 Occ=0.000000D+00 E= 3.379679D+00
MO Center= 4.4D-01, 2.4D-01, 2.2D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.308532 1 C s 40 2.799943 2 C px
39 -2.780310 2 C s 85 -1.853705 3 C dyy
129 1.757423 8 H s 72 1.622712 3 C s
53 1.608367 2 C dxx 120 -1.525194 7 H s
35 1.516291 2 C s 45 1.453097 2 C py
Vector 110 Occ=0.000000D+00 E= 3.407038D+00
MO Center= -1.0D-01, -1.0D-01, 2.3D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.215259 1 C s 72 4.354873 3 C s
40 3.682335 2 C px 43 -3.399783 2 C s
11 2.364035 1 C px 68 -2.212433 3 C s
6 -1.513826 1 C s 45 1.499508 2 C py
27 -1.483598 1 C dyy 70 -1.466751 3 C py
Vector 111 Occ=0.000000D+00 E= 3.427576D+00
MO Center= 5.6D-02, 4.0D-02, -1.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.368710 3 C s 72 -3.712491 3 C s
10 -3.180435 1 C s 43 2.335527 2 C s
44 2.069673 2 C px 11 -1.882261 1 C px
41 1.885276 2 C py 99 -1.866083 5 H s
6 1.823592 1 C s 40 -1.539901 2 C px
Vector 112 Occ=0.000000D+00 E= 3.489164D+00
MO Center= -6.8D-02, -1.4D-01, 2.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 2.992644 9 H s 64 -1.888751 3 C s
65 -1.690440 3 C px 82 -1.647979 3 C dxx
145 -1.582684 9 H px 25 1.419857 1 C dxy
39 1.400351 2 C s 68 -1.401789 3 C s
41 -1.284434 2 C py 129 1.079083 8 H s
Vector 113 Occ=0.000000D+00 E= 3.522285D+00
MO Center= -3.5D-01, 1.7D-01, -3.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.182693 6 H s 99 2.060904 5 H s
72 -1.996082 3 C s 13 -1.876706 1 C pz
43 1.866306 2 C s 129 -1.839234 8 H s
27 -1.725542 1 C dyy 9 -1.532873 1 C pz
64 1.495231 3 C s 6 -1.454015 1 C s
Vector 114 Occ=0.000000D+00 E= 3.563776D+00
MO Center= -4.2D-01, 1.6D-01, -8.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -2.156850 6 H s 9 1.990687 1 C pz
68 1.946183 3 C s 89 1.766525 4 H s
26 -1.697790 1 C dxz 39 -1.504362 2 C s
64 -1.488862 3 C s 129 1.388265 8 H s
12 -1.159463 1 C py 8 -1.074639 1 C py
Vector 115 Occ=0.000000D+00 E= 3.596015D+00
MO Center= -2.6D-02, -5.9D-02, -2.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.743220 4 H s 39 2.674638 2 C s
43 -2.401113 2 C s 129 -1.998696 8 H s
66 -1.907894 3 C py 9 1.742283 1 C pz
99 -1.595506 5 H s 119 -1.558672 7 H s
83 1.479151 3 C dxy 29 -1.355713 1 C dzz
Vector 116 Occ=0.000000D+00 E= 3.625071D+00
MO Center= -5.7D-01, 2.6D-01, -9.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 3.106336 5 H s 8 -2.647070 1 C py
12 -2.416023 1 C py 39 2.283607 2 C s
28 -2.216336 1 C dyz 109 -2.210080 6 H s
14 2.028627 1 C s 53 1.677236 2 C dxx
119 -1.327112 7 H s 44 1.297645 2 C px
Vector 117 Occ=0.000000D+00 E= 3.662740D+00
MO Center= -4.9D-02, -1.2D-02, -1.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.607998 8 H s 64 4.293519 3 C s
85 3.632996 3 C dyy 43 3.466931 2 C s
53 -3.438787 2 C dxx 39 -3.140022 2 C s
14 -3.022004 1 C s 119 2.949580 7 H s
139 -2.932490 9 H s 82 2.790096 3 C dxx
Vector 118 Occ=0.000000D+00 E= 3.676371D+00
MO Center= 3.4D-01, -9.4D-02, 4.2D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -2.103401 3 C s 39 1.957410 2 C s
109 1.834558 6 H s 139 1.774881 9 H s
82 -1.716270 3 C dxx 43 -1.692180 2 C s
129 1.445140 8 H s 85 -1.354968 3 C dyy
57 -1.275936 2 C dyz 55 1.140009 2 C dxz
Vector 119 Occ=0.000000D+00 E= 3.737435D+00
MO Center= -3.4D-01, 2.0D-01, 6.4D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.285578 2 C dxy 119 -2.884538 7 H s
37 2.020784 2 C py 25 1.729257 1 C dxy
28 1.577717 1 C dyz 72 -1.234845 3 C s
56 1.180466 2 C dyy 12 1.143674 1 C py
73 1.039762 3 C px 126 1.042266 7 H py
Vector 120 Occ=0.000000D+00 E= 3.777920D+00
MO Center= 1.9D-01, -7.9D-02, 1.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.575500 2 C dxy 68 2.980543 3 C s
83 -2.919373 3 C dxy 14 2.677431 1 C s
41 2.596095 2 C py 139 2.458160 9 H s
44 2.273487 2 C px 70 2.207692 3 C py
39 -2.117730 2 C s 37 1.940894 2 C py
Vector 121 Occ=0.000000D+00 E= 3.813878D+00
MO Center= -6.4D-01, 1.7D-01, -7.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.270530 7 H s 56 -3.024074 2 C dyy
43 -2.849895 2 C s 129 1.916445 8 H s
72 1.832510 3 C s 14 1.804141 1 C s
35 -1.767160 2 C s 39 1.666111 2 C s
6 -1.502709 1 C s 54 -1.454558 2 C dxy
Vector 122 Occ=0.000000D+00 E= 3.834337D+00
MO Center= -1.6D-01, -7.6D-02, 3.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.750271 9 H s 82 -3.317665 3 C dxx
119 -2.583181 7 H s 56 2.321550 2 C dyy
65 -1.964109 3 C px 54 1.733795 2 C dxy
64 -1.464991 3 C s 145 -1.344695 9 H px
6 1.060758 1 C s 85 0.980015 3 C dyy
Vector 123 Occ=0.000000D+00 E= 3.936938D+00
MO Center= 9.8D-01, -2.9D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.179914 2 C s 72 -0.855785 3 C s
14 -0.789698 1 C s 55 0.720243 2 C dxz
124 0.672961 7 H pz 134 0.676216 8 H pz
144 0.635108 9 H pz 137 -0.584112 8 H pz
127 -0.576827 7 H pz 86 -0.526997 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.959340D+00
MO Center= 2.9D-01, -5.2D-02, 8.9D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.635666 3 C s 10 -1.289451 1 C s
14 -1.015358 1 C s 56 0.966920 2 C dyy
6 0.901939 1 C s 39 -0.891838 2 C s
65 0.786550 3 C px 72 0.786170 3 C s
53 -0.722073 2 C dxx 29 0.708596 1 C dzz
Vector 125 Occ=0.000000D+00 E= 3.966722D+00
MO Center= -5.5D-01, -2.8D-01, -1.8D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.957722 2 C s 14 -1.104288 1 C s
68 -0.843868 3 C s 72 -0.838587 3 C s
92 0.653222 4 H px 112 -0.591876 6 H px
83 0.552407 3 C dxy 39 0.538578 2 C s
26 -0.522859 1 C dxz 95 -0.524435 4 H px
Vector 126 Occ=0.000000D+00 E= 3.997560D+00
MO Center= 1.0D+00, -7.7D-01, 1.4D-01, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.913202 3 C dxz 78 0.887408 3 C dxz
144 -0.796089 9 H pz 147 0.729296 9 H pz
68 -0.609852 3 C s 134 0.567279 8 H pz
137 -0.520493 8 H pz 86 -0.508395 3 C dyz
80 0.486557 3 C dyz 14 -0.481719 1 C s
Vector 127 Occ=0.000000D+00 E= 4.006946D+00
MO Center= 5.5D-01, 1.3D-01, 8.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.208987 3 C s 43 -1.096804 2 C s
124 -0.826608 7 H pz 127 0.724826 7 H pz
57 -0.655264 2 C dyz 51 0.626043 2 C dyz
134 0.615242 8 H pz 45 0.545001 2 C py
137 -0.490706 8 H pz 80 0.390354 3 C dyz
Vector 128 Occ=0.000000D+00 E= 4.048844D+00
MO Center= -6.6D-01, 2.5D-01, -5.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.701743 1 C s 39 -3.025300 2 C s
72 -2.951904 3 C s 68 1.890704 3 C s
119 1.455599 7 H s 11 -1.392375 1 C px
36 -1.355461 2 C px 7 -1.293146 1 C px
129 -1.277201 8 H s 27 1.254123 1 C dyy
Vector 129 Occ=0.000000D+00 E= 4.053748D+00
MO Center= -6.7D-01, 3.9D-01, 7.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.726821 2 C s 72 -3.661615 3 C s
54 2.199603 2 C dxy 45 -1.845380 2 C py
10 -1.449935 1 C s 82 -1.399197 3 C dxx
40 -1.391912 2 C px 139 1.323069 9 H s
14 -1.058110 1 C s 8 0.924231 1 C py
Vector 130 Occ=0.000000D+00 E= 4.114221D+00
MO Center= -1.3D+00, 5.4D-01, 1.3D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.017062 1 C pz 43 -0.896203 2 C s
14 0.803783 1 C s 104 0.766059 5 H pz
107 -0.713949 5 H pz 72 0.668082 3 C s
39 0.655094 2 C s 56 -0.646583 2 C dyy
119 0.647169 7 H s 35 -0.640153 2 C s
Vector 131 Occ=0.000000D+00 E= 4.130879D+00
MO Center= -6.3D-01, -1.7D-01, -2.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.043851 2 C s 10 -1.202487 1 C s
68 -1.176599 3 C s 35 -1.081590 2 C s
56 -1.068871 2 C dyy 64 1.020918 3 C s
40 -1.015314 2 C px 43 -1.006060 2 C s
12 -0.849835 1 C py 72 0.813812 3 C s
Vector 132 Occ=0.000000D+00 E= 4.159523D+00
MO Center= 4.8D-02, 9.0D-02, -1.9D-01, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.737868 2 C s 119 2.586559 7 H s
56 -2.435106 2 C dyy 10 -2.105491 1 C s
54 -1.704946 2 C dxy 40 -1.558149 2 C px
35 -1.491938 2 C s 14 1.419515 1 C s
82 1.334937 3 C dxx 43 -1.103780 2 C s
Vector 133 Occ=0.000000D+00 E= 4.190840D+00
MO Center= -7.5D-01, 3.3D-01, -8.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.063054 1 C s 68 -2.605258 3 C s
40 1.696108 2 C px 11 1.557739 1 C px
72 1.270869 3 C s 41 -1.168665 2 C py
70 -1.122574 3 C py 7 -0.810329 1 C px
115 -0.742474 6 H px 112 0.642091 6 H px
Vector 134 Occ=0.000000D+00 E= 4.240867D+00
MO Center= 2.8D-01, 1.7D-01, -8.2D-03, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.891245 3 C s 39 -5.183523 2 C s
41 2.515919 2 C py 72 -2.524418 3 C s
64 -2.337536 3 C s 43 2.293463 2 C s
53 2.169179 2 C dxx 35 2.103798 2 C s
85 -2.027307 3 C dyy 70 1.957622 3 C py
Vector 135 Occ=0.000000D+00 E= 4.436333D+00
MO Center= 1.9D-02, 2.1D-02, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.303141 2 C s 139 2.767456 9 H s
14 2.619679 1 C s 68 -2.391064 3 C s
43 -2.271260 2 C s 82 -2.066507 3 C dxx
119 -2.005338 7 H s 129 1.733181 8 H s
54 1.382579 2 C dxy 145 -1.248003 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641554D+00
MO Center= 7.2D-01, -3.5D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.258465 1 C s 43 -3.793938 2 C s
129 -2.392865 8 H s 68 2.154338 3 C s
53 -1.935140 2 C dxx 85 1.939382 3 C dyy
44 1.889434 2 C px 35 -1.815963 2 C s
139 -1.723127 9 H s 6 1.579449 1 C s
Vector 137 Occ=0.000000D+00 E= 4.906514D+00
MO Center= 6.1D-02, 3.4D-01, -5.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.099725 2 C dxx 6 1.986808 1 C s
139 -1.809990 9 H s 10 -1.733405 1 C s
7 1.661434 1 C px 24 1.610815 1 C dxx
36 1.459461 2 C px 64 1.368417 3 C s
82 1.361780 3 C dxx 35 -1.280512 2 C s
Vector 138 Occ=0.000000D+00 E= 5.065019D+00
MO Center= -1.8D-01, -4.7D-01, 3.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.742300 2 C px 14 1.488086 1 C s
73 -1.067090 3 C px 74 -1.016105 3 C py
130 -0.975816 8 H s 66 0.966790 3 C py
140 0.855116 9 H s 9 0.795987 1 C pz
109 -0.757073 6 H s 131 -0.727309 8 H s
Vector 139 Occ=0.000000D+00 E= 5.067986D+00
MO Center= -1.1D+00, 4.4D-01, -2.9D-01, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.610836 2 C s 72 -2.329584 3 C s
9 1.138966 1 C pz 45 -0.956283 2 C py
99 -0.939399 5 H s 73 0.929224 3 C px
119 0.893650 7 H s 94 0.841469 4 H pz
89 0.798221 4 H s 39 -0.757347 2 C s
Vector 140 Occ=0.000000D+00 E= 5.156027D+00
MO Center= -6.6D-01, -9.1D-02, 9.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 2.963506 2 C dxy 119 -2.208856 7 H s
43 -1.631413 2 C s 66 1.598910 3 C py
139 1.390993 9 H s 8 1.370581 1 C py
37 1.348274 2 C py 82 -1.308159 3 C dxx
72 1.070647 3 C s 14 1.030152 1 C s
Vector 141 Occ=0.000000D+00 E= 5.193245D+00
MO Center= 8.9D-01, -1.2D-03, 1.0D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 2.190206 2 C py 66 1.875594 3 C py
83 -1.845648 3 C dxy 65 -1.793257 3 C px
43 -1.698998 2 C s 35 -1.597948 2 C s
56 -1.507079 2 C dyy 39 1.311309 2 C s
48 1.277957 2 C dxy 64 1.224253 3 C s
Vector 142 Occ=0.000000D+00 E= 8.651782D+00
MO Center= 6.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.349863 3 C s 39 4.648096 2 C s
43 -4.499916 2 C s 35 4.471896 2 C s
68 3.443514 3 C s 14 2.742568 1 C s
76 -2.285434 3 C dxx 79 -2.257896 3 C dyy
81 -2.262663 3 C dzz 47 -2.227962 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.810913D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.1D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.021966 1 C s 6 6.624169 1 C s
21 -3.158192 1 C dyy 23 -3.167167 1 C dzz
18 -3.125998 1 C dxx 27 -2.509526 1 C dyy
29 -2.414235 1 C dzz 24 -2.396423 1 C dxx
43 -2.283954 2 C s 2 -1.792231 1 C s
Vector 144 Occ=0.000000D+00 E= 8.950359D+00
MO Center= 6.2D-01, -1.6D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.792656 2 C s 68 -5.918039 3 C s
35 4.383658 2 C s 64 -4.281890 3 C s
72 3.406588 3 C s 43 -3.375825 2 C s
10 -2.379501 1 C s 50 -2.308143 2 C dyy
52 -2.297429 2 C dzz 47 -2.263977 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463346D+01
MO Center= 6.7D-01, -2.4D-01, 8.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.277962 2 C s 39 5.011406 2 C s
64 4.988366 3 C s 68 4.637125 3 C s
35 3.503096 2 C s 60 -3.282193 3 C s
14 3.250879 1 C s 31 -2.873634 2 C s
53 -2.021936 2 C dxx 56 -2.001296 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.530996D+01
MO Center= -1.1D+00, 3.7D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.551563 1 C s 6 5.773920 1 C s
2 -4.435581 1 C s 39 -2.836669 2 C s
27 -2.796599 1 C dyy 23 -2.722317 1 C dzz
21 -2.702916 1 C dyy 18 -2.666208 1 C dxx
24 -2.640983 1 C dxx 29 -2.597690 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561808D+01
MO Center= 6.4D-01, -1.4D-01, 7.3D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.110979 2 C s 68 -6.885513 3 C s
43 -4.988629 2 C s 72 4.554502 3 C s
35 4.180120 2 C s 64 -3.757322 3 C s
31 -3.388219 2 C s 60 3.057273 3 C s
53 -2.448616 2 C dxx 58 -2.309024 2 C dzz
center of mass
--------------
x = 0.05159682 y = -0.00373626 z = 0.00519347
moments of inertia (a.u.)
------------------
69.575186273252 59.722614561255 -19.399237962660
59.722614561255 165.197236334999 9.931285984883
-19.399237962660 9.931285984883 218.350145609907
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.139529 -0.069765 -0.069765 0.000000
1 0 1 0 0.080714 0.040357 0.040357 0.000000
1 0 0 1 -0.028807 -0.014404 -0.014404 0.000000
2 2 0 0 -14.609436 -58.017844 -58.017844 101.426251
2 1 1 0 0.039065 17.852914 17.852914 -35.666763
2 1 0 1 0.202822 -5.990278 -5.990278 12.183378
2 0 2 0 -14.245085 -28.880501 -28.880501 43.515917
2 0 1 1 -0.149790 3.060856 3.060856 -6.271502
2 0 0 2 -16.362568 -11.777053 -11.777053 7.191538
Task times cpu: 17.5s wall: 17.7s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17392504 0.38066763 -0.14364125
2 C 6.0000 0.31647996 0.35070663 0.00556075
3 C 6.0000 1.05032596 -0.74543638 0.15716175
4 H 1.0000 -1.46520404 0.43242463 -1.19518725
5 H 1.0000 -1.59510804 1.26510563 0.34135875
6 H 1.0000 -1.63798104 -0.50111538 0.29748975
7 H 1.0000 0.81595696 1.31488463 -0.00525625
8 H 1.0000 0.60054296 -1.73082038 0.17646275
9 H 1.0000 2.12450796 -0.69610638 0.27064475
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8593466166
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81267
13 Bend 2 1 6 111.53989
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62068
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12101
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -96.58219
24 Torsion 3 2 1 5 144.99782
25 Torsion 3 2 1 6 24.48326
26 Torsion 4 1 2 7 83.97585
27 Torsion 5 1 2 7 -34.44415
28 Torsion 6 1 2 7 -154.95871
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17392504 0.38066763 -0.14364125
C 0.31647996 0.35070663 0.00556075
C 1.05032596 -0.74543638 0.15716175
H -1.46520404 0.43242463 -1.19518725
H -1.59510804 1.26510563 0.34135875
H -1.63798104 -0.50111538 0.29748975
H 0.81595696 1.31488463 -0.00525625
H 0.60054296 -1.73082038 0.17646275
H 2.12450796 -0.69610638 0.27064475
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1191.5
Time prior to 1st pass: 1191.5
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9503656477 -1.89D+02 3.92D-04 8.11D-03 1195.7
d= 0,ls=0.0,diis 2 -117.9518816446 -1.52D-03 5.58D-05 5.44D-05 1200.1
d= 0,ls=0.0,diis 3 -117.9518972978 -1.57D-05 1.30D-05 2.14D-06 1204.4
d= 0,ls=0.0,diis 4 -117.9518971146 1.83D-07 6.72D-06 3.85D-06 1208.6
Total DFT energy = -117.951897114553
One electron energy = -297.136599095500
Coulomb energy = 126.834526786687
Exchange-Corr. energy = -18.509171422312
Nuclear repulsion energy = 70.859346616573
Numeric. integr. density = 24.000005023060
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017888D+01
MO Center= 3.2D-01, 3.5D-01, 5.7D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564829 2 C s 31 0.452880 2 C s
39 0.068619 2 C s 43 -0.051488 2 C s
35 0.029982 2 C s 72 0.029127 3 C s
Vector 2 Occ=2.000000D+00 E=-1.016929D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565120 1 C s 2 0.452973 1 C s
10 0.058197 1 C s 6 0.035521 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016287D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564848 3 C s 60 0.452957 3 C s
68 0.058145 3 C s 64 0.036739 3 C s
Vector 4 Occ=2.000000D+00 E=-7.909492D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.344000 2 C s 64 0.256406 3 C s
6 0.253354 1 C s 39 0.138080 2 C s
31 -0.128658 2 C s 68 0.098281 3 C s
60 -0.096656 3 C s 2 -0.093497 1 C s
30 -0.086643 2 C s 10 0.081112 1 C s
Vector 5 Occ=2.000000D+00 E=-6.897555D-01
MO Center= -2.6D-01, 1.0D-02, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341413 1 C s 64 -0.307441 3 C s
10 0.149572 1 C s 2 -0.126071 1 C s
68 -0.117243 3 C s 36 -0.111796 2 C px
60 0.110512 3 C s 99 0.085508 5 H s
1 -0.084113 1 C s 32 -0.080101 2 C px
Vector 6 Occ=2.000000D+00 E=-5.575862D-01
MO Center= 3.8D-01, -7.8D-02, 4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301099 2 C s 64 -0.232789 3 C s
119 0.139661 7 H s 39 0.133191 2 C s
6 -0.130076 1 C s 129 -0.116494 8 H s
66 0.115131 3 C py 118 0.114439 7 H s
68 -0.110285 3 C s 31 -0.101722 2 C s
Vector 7 Occ=2.000000D+00 E=-4.713093D-01
MO Center= 4.6D-01, -4.2D-02, 8.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204787 3 C px 139 0.172512 9 H s
37 0.159914 2 C py 61 0.151229 3 C px
8 0.124888 1 C py 138 0.125160 9 H s
119 0.122164 7 H s 33 0.118196 2 C py
99 0.103539 5 H s 69 0.097938 3 C px
Vector 8 Occ=2.000000D+00 E=-4.272860D-01
MO Center= 1.3D-02, -3.6D-01, 5.0D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224668 3 C py 129 -0.182360 8 H s
36 0.174063 2 C px 62 0.165154 3 C py
7 -0.157708 1 C px 128 -0.125319 8 H s
109 0.122961 6 H s 32 0.122133 2 C px
37 -0.120713 2 C py 70 0.115749 3 C py
Vector 9 Occ=2.000000D+00 E=-4.177022D-01
MO Center= -1.1D+00, 3.9D-01, -3.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275251 1 C pz 89 -0.221987 4 H s
5 0.196480 1 C pz 13 0.166634 1 C pz
88 -0.156634 4 H s 99 0.127188 5 H s
38 0.107328 2 C pz 109 0.106765 6 H s
90 -0.095939 4 H s 98 0.088711 5 H s
Vector 10 Occ=2.000000D+00 E=-3.764211D-01
MO Center= -5.4D-01, 2.3D-01, 7.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.224890 1 C py 99 0.187521 5 H s
4 0.161454 1 C py 65 -0.154969 3 C px
109 -0.154763 6 H s 12 0.149972 1 C py
98 0.134507 5 H s 37 -0.128213 2 C py
139 -0.119493 9 H s 61 -0.113165 3 C px
Vector 11 Occ=2.000000D+00 E=-3.493378D-01
MO Center= 3.3D-01, -3.6D-02, 5.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.179763 7 H s 7 0.175055 1 C px
36 -0.168363 2 C px 129 -0.144815 8 H s
139 0.136068 9 H s 118 -0.131818 7 H s
37 -0.129926 2 C py 3 0.120986 1 C px
65 0.118667 3 C px 32 -0.115646 2 C px
Vector 12 Occ=2.000000D+00 E=-2.625098D-01
MO Center= 5.3D-01, -1.9D-01, 3.6D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274358 3 C pz 38 0.252889 2 C pz
71 0.235047 3 C pz 42 0.211586 2 C pz
63 0.183038 3 C pz 34 0.167507 2 C pz
89 0.107092 4 H s 90 0.094973 4 H s
9 -0.081131 1 C pz 88 0.069115 4 H s
Vector 13 Occ=0.000000D+00 E=-4.601000D-03
MO Center= -6.1D-01, 5.0D-01, -8.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.927593 1 C s 43 -3.682358 2 C s
72 2.532627 3 C s 44 1.760116 2 C px
121 -1.569376 7 H s 45 1.218953 2 C py
131 -1.068363 8 H s 101 -1.049003 5 H s
91 -0.992060 4 H s 111 -0.956097 6 H s
Vector 14 Occ=0.000000D+00 E=-2.260197D-03
MO Center= 5.0D-01, -3.5D-01, -5.9D-04, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.934679 3 C s 75 -0.764216 3 C pz
91 0.740759 4 H s 46 0.702378 2 C pz
43 -0.651525 2 C s 111 -0.617622 6 H s
45 0.479778 2 C py 42 0.407442 2 C pz
71 -0.351514 3 C pz 16 -0.306312 1 C py
Vector 15 Occ=0.000000D+00 E= 1.544958D-02
MO Center= 4.9D-01, 3.9D-01, 7.1D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.138114 1 C s 121 2.392243 7 H s
72 -2.122611 3 C s 141 1.741034 9 H s
43 -1.482505 2 C s 111 -1.460534 6 H s
45 -1.128067 2 C py 91 -0.887121 4 H s
101 -0.601288 5 H s 131 -0.575282 8 H s
Vector 16 Occ=0.000000D+00 E= 1.734665D-02
MO Center= 4.7D-01, -8.9D-01, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.739391 3 C s 43 -3.184406 2 C s
131 -2.478153 8 H s 101 1.430250 5 H s
141 -1.272058 9 H s 121 1.120708 7 H s
15 0.519168 1 C px 91 0.425408 4 H s
74 -0.406262 3 C py 16 -0.346338 1 C py
Vector 17 Occ=0.000000D+00 E= 3.562426D-02
MO Center= -1.3D+00, 9.0D-01, -1.0D+00, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.003885 2 C s 72 -5.494857 3 C s
91 -4.045020 4 H s 101 2.799940 5 H s
45 -1.825957 2 C py 17 -1.764559 1 C pz
73 1.555308 3 C px 111 1.523699 6 H s
14 -1.243781 1 C s 46 0.787847 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.534843D-02
MO Center= 8.2D-01, -1.9D-01, 1.4D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.871032 9 H s 121 -5.035262 7 H s
131 -4.750750 8 H s 43 4.311730 2 C s
73 -3.625569 3 C px 44 3.222060 2 C px
74 -2.789065 3 C py 45 2.249294 2 C py
72 -1.730865 3 C s 101 1.540702 5 H s
Vector 19 Occ=0.000000D+00 E= 5.521991D-02
MO Center= -9.9D-01, -6.9D-01, 5.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 4.796999 6 H s 131 -3.624092 8 H s
101 -3.188743 5 H s 141 1.770948 9 H s
16 1.664604 1 C py 44 1.354901 2 C px
73 -1.360588 3 C px 74 -0.991277 3 C py
121 0.966649 7 H s 43 -0.844183 2 C s
Vector 20 Occ=0.000000D+00 E= 7.983591D-02
MO Center= -7.1D-01, 1.2D-01, 7.1D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.254002 1 C s 43 -5.911507 2 C s
72 3.183738 3 C s 15 3.048405 1 C px
121 -2.990391 7 H s 44 2.944579 2 C px
91 2.625157 4 H s 17 2.155225 1 C pz
131 -1.961537 8 H s 45 1.299596 2 C py
Vector 21 Occ=0.000000D+00 E= 8.843766D-02
MO Center= 3.1D-01, -4.4D-01, -6.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.924286 2 C s 72 -14.153347 3 C s
14 -10.017680 1 C s 45 -6.591853 2 C py
121 5.022287 7 H s 73 4.201429 3 C px
15 -3.021543 1 C px 44 -2.843703 2 C px
101 -2.821565 5 H s 16 2.690302 1 C py
Vector 22 Occ=0.000000D+00 E= 8.902606D-02
MO Center= -4.5D-02, -1.8D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.857886 2 C s 72 -9.831326 3 C s
45 -4.726023 2 C py 14 -3.751564 1 C s
16 2.899834 1 C py 111 2.626174 6 H s
74 -2.276018 3 C py 121 2.256490 7 H s
73 2.215885 3 C px 101 -1.882013 5 H s
Vector 23 Occ=0.000000D+00 E= 1.017263D-01
MO Center= -3.9D-01, 1.1D+00, -4.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.487510 2 C s 14 -14.715798 1 C s
72 -8.467357 3 C s 73 4.566420 3 C px
15 -4.481782 1 C px 44 -4.439192 2 C px
45 -4.309896 2 C py 141 -3.975692 9 H s
121 3.803726 7 H s 131 3.454800 8 H s
Vector 24 Occ=0.000000D+00 E= 1.141503D-01
MO Center= 3.4D-01, 6.8D-02, 1.8D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -11.815455 2 C s 14 10.836985 1 C s
44 6.592333 2 C px 73 -3.557511 3 C px
16 2.400403 1 C py 15 2.183123 1 C px
141 1.948410 9 H s 72 -1.920908 3 C s
68 -1.453847 3 C s 45 -1.325315 2 C py
Vector 25 Occ=0.000000D+00 E= 1.225850D-01
MO Center= -8.5D-01, 5.2D-01, -6.1D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.332282 1 C s 44 3.349013 2 C px
72 3.292670 3 C s 101 -3.169403 5 H s
111 -3.173328 6 H s 141 -2.369620 9 H s
91 -2.299915 4 H s 43 -2.254865 2 C s
45 1.572841 2 C py 121 -1.526033 7 H s
Vector 26 Occ=0.000000D+00 E= 1.378722D-01
MO Center= 3.5D-01, 5.0D-01, 3.1D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
121 6.182774 7 H s 43 -3.374248 2 C s
45 -3.188186 2 C py 14 2.920434 1 C s
111 -2.768477 6 H s 44 -2.163421 2 C px
141 2.002891 9 H s 131 -1.774386 8 H s
91 -1.759603 4 H s 15 -1.634343 1 C px
Vector 27 Occ=0.000000D+00 E= 1.382912D-01
MO Center= 2.5D-01, -3.8D-01, 4.1D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.971425 1 C s 72 -15.507606 3 C s
44 13.104398 2 C px 74 -7.559986 3 C py
15 6.787205 1 C px 43 -4.851082 2 C s
131 -4.672561 8 H s 17 2.858716 1 C pz
91 2.801743 4 H s 16 -2.723258 1 C py
Vector 28 Occ=0.000000D+00 E= 1.427632D-01
MO Center= 2.9D-01, -4.2D-01, 4.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.484975 3 C s 14 -8.104441 1 C s
101 4.171898 5 H s 141 -3.459910 9 H s
44 -2.954009 2 C px 131 -2.926729 8 H s
91 -2.858371 4 H s 17 -2.513036 1 C pz
68 -2.208784 3 C s 111 2.062666 6 H s
Vector 29 Occ=0.000000D+00 E= 1.468816D-01
MO Center= 4.4D-01, -1.0D+00, -2.8D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 11.492012 1 C s 44 9.174328 2 C px
131 -7.146236 8 H s 74 -6.198587 3 C py
111 4.746324 6 H s 72 -4.487872 3 C s
15 4.349180 1 C px 46 3.575224 2 C pz
16 3.531926 1 C py 43 -3.275911 2 C s
Vector 30 Occ=0.000000D+00 E= 1.595589D-01
MO Center= 6.0D-01, 2.8D-02, -3.4D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 18.338865 3 C s 14 -11.939757 1 C s
45 11.930092 2 C py 73 -10.864229 3 C px
141 9.175673 9 H s 121 -8.652960 7 H s
131 -6.392065 8 H s 15 -4.212221 1 C px
91 3.101247 4 H s 111 -2.554413 6 H s
Vector 31 Occ=0.000000D+00 E= 1.651377D-01
MO Center= 1.3D-01, 4.4D-02, -3.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 47.244073 3 C s 43 -38.985264 2 C s
44 -13.735676 2 C px 74 12.583322 3 C py
45 11.838250 2 C py 14 -8.943338 1 C s
111 -6.580135 6 H s 91 5.283588 4 H s
131 4.918085 8 H s 17 4.315990 1 C pz
Vector 32 Occ=0.000000D+00 E= 1.821044D-01
MO Center= -1.0D+00, 4.3D-01, 4.8D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.141266 3 C s 45 4.794462 2 C py
111 -4.424640 6 H s 121 -4.034220 7 H s
131 3.832273 8 H s 101 3.725444 5 H s
16 -2.841050 1 C py 74 2.777832 3 C py
100 -2.314188 5 H s 43 -1.930978 2 C s
Vector 33 Occ=0.000000D+00 E= 2.074989D-01
MO Center= -1.4D-01, -1.8D-01, -6.2D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.918974 1 C s 72 -21.212705 3 C s
44 13.838463 2 C px 15 7.509642 1 C px
74 -6.640035 3 C py 45 -6.516860 2 C py
73 3.787709 3 C px 68 3.339340 3 C s
90 -2.538194 4 H s 141 -2.491812 9 H s
Vector 34 Occ=0.000000D+00 E= 2.101132D-01
MO Center= -7.0D-03, 2.7D-01, -8.1D-03, r^2= 9.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.952667 2 C s 14 -11.382350 1 C s
44 -5.531925 2 C px 73 4.491917 3 C px
131 3.317684 8 H s 72 -3.251929 3 C s
130 3.189915 8 H s 120 -3.056445 7 H s
15 -2.924683 1 C px 141 -2.692188 9 H s
Vector 35 Occ=0.000000D+00 E= 2.190090D-01
MO Center= 3.9D-01, -1.1D-01, -6.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.941210 2 C s 72 -50.252960 3 C s
14 -28.321138 1 C s 45 -16.983566 2 C py
74 -7.449012 3 C py 73 7.014317 3 C px
15 -6.907021 1 C px 121 6.153624 7 H s
39 -4.072936 2 C s 44 -3.948064 2 C px
Vector 36 Occ=0.000000D+00 E= 2.585788D-01
MO Center= -3.1D-01, 2.6D-01, -1.6D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.010405 1 C s 44 15.671052 2 C px
72 -11.205992 3 C s 43 -8.960371 2 C s
15 7.364314 1 C px 74 -6.707290 3 C py
121 -6.161403 7 H s 73 -5.426761 3 C px
131 -5.395141 8 H s 141 5.044984 9 H s
Vector 37 Occ=0.000000D+00 E= 2.853197D-01
MO Center= -1.1D+00, 3.1D-01, -6.6D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.210925 1 C s 72 -11.018739 3 C s
10 8.224556 1 C s 45 -7.174913 2 C py
73 7.132665 3 C px 39 -5.879850 2 C s
43 -5.300704 2 C s 90 -5.262258 4 H s
121 4.980564 7 H s 141 -4.695012 9 H s
Vector 38 Occ=0.000000D+00 E= 3.470378D-01
MO Center= 2.9D-01, -1.6D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.974947 1 C s 43 -15.912637 2 C s
44 13.466954 2 C px 73 -12.273314 3 C px
45 10.451192 2 C py 72 9.538216 3 C s
121 -7.659045 7 H s 131 -7.376605 8 H s
141 7.044873 9 H s 74 -6.297838 3 C py
Vector 39 Occ=0.000000D+00 E= 3.680782D-01
MO Center= 3.7D-01, -4.3D-01, 1.4D-01, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 10.182517 3 C s 68 -9.090102 3 C s
39 7.787741 2 C s 14 -7.159900 1 C s
44 -6.167847 2 C px 43 -4.983448 2 C s
74 4.836311 3 C py 41 -4.243374 2 C py
70 -3.942898 3 C py 45 3.065425 2 C py
Vector 40 Occ=0.000000D+00 E= 4.067986D-01
MO Center= 1.1D-01, 4.7D-02, -9.9D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.036856 2 C s 72 -7.752186 3 C s
68 -6.110816 3 C s 45 -5.204488 2 C py
14 -4.572074 1 C s 121 2.776364 7 H s
64 2.318845 3 C s 15 -1.863439 1 C px
44 -1.870975 2 C px 73 1.777006 3 C px
Vector 41 Occ=0.000000D+00 E= 4.301985D-01
MO Center= -4.3D-01, 1.4D-01, 9.3D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.550695 2 C s 14 -7.954314 1 C s
39 -5.608345 2 C s 73 -4.207857 3 C px
141 3.465108 9 H s 10 -3.250074 1 C s
121 -2.668909 7 H s 35 2.503963 2 C s
130 -2.360661 8 H s 90 2.274358 4 H s
Vector 42 Occ=0.000000D+00 E= 4.395662D-01
MO Center= 6.3D-05, 1.5D-01, -4.9D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.222475 2 C s 72 -12.480789 3 C s
14 -8.089074 1 C s 10 -6.183600 1 C s
45 -4.621918 2 C py 74 -3.932350 3 C py
100 2.980377 5 H s 120 2.515685 7 H s
121 2.495771 7 H s 131 -2.483449 8 H s
Vector 43 Occ=0.000000D+00 E= 4.647259D-01
MO Center= -4.9D-01, 1.5D-01, -8.0D-02, r^2= 7.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.322521 2 C s 72 -9.027922 3 C s
45 -4.624572 2 C py 68 -4.131623 3 C s
74 -3.883516 3 C py 44 3.751909 2 C px
111 3.583062 6 H s 17 -2.969463 1 C pz
131 -2.919726 8 H s 16 2.830753 1 C py
Vector 44 Occ=0.000000D+00 E= 4.725423D-01
MO Center= -5.1D-01, 3.1D-01, -1.6D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.270244 2 C s 39 -4.479265 2 C s
16 -3.184501 1 C py 45 2.474178 2 C py
73 2.007780 3 C px 121 -2.014016 7 H s
101 1.909459 5 H s 120 -1.885792 7 H s
111 -1.753835 6 H s 141 -1.677606 9 H s
Vector 45 Occ=0.000000D+00 E= 5.082406D-01
MO Center= 2.1D-01, -2.7D-01, 1.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.760780 2 C s 72 -21.537353 3 C s
10 -10.402386 1 C s 45 -6.427739 2 C py
14 -5.940297 1 C s 39 3.624051 2 C s
6 3.103677 1 C s 73 2.858166 3 C px
74 -2.161471 3 C py 130 2.145887 8 H s
Vector 46 Occ=0.000000D+00 E= 5.198783D-01
MO Center= -2.1D-01, -1.2D-01, -2.1D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.168936 1 C s 72 -5.637106 3 C s
39 -4.206409 2 C s 14 3.549632 1 C s
45 -3.497056 2 C py 6 -2.828188 1 C s
68 2.465330 3 C s 90 -2.476593 4 H s
120 2.280800 7 H s 130 -1.878327 8 H s
Vector 47 Occ=0.000000D+00 E= 5.257969D-01
MO Center= 5.6D-01, 1.5D-01, 7.7D-02, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.195914 3 C s 45 1.918341 2 C py
120 -1.691967 7 H s 10 -1.630180 1 C s
43 1.618508 2 C s 14 -1.399552 1 C s
100 1.344721 5 H s 121 -1.242988 7 H s
13 -1.221692 1 C pz 64 -1.068828 3 C s
Vector 48 Occ=0.000000D+00 E= 5.385686D-01
MO Center= 4.0D-01, -6.2D-01, 5.0D-02, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.060238 3 C s 68 -10.952909 3 C s
39 8.063654 2 C s 43 -7.434385 2 C s
10 -5.769541 1 C s 64 3.689977 3 C s
44 -3.039777 2 C px 35 -2.882364 2 C s
14 -2.727169 1 C s 121 2.550066 7 H s
Vector 49 Occ=0.000000D+00 E= 5.500046D-01
MO Center= -2.0D-01, 1.7D-01, -1.9D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.828490 2 C s 10 9.365265 1 C s
72 -8.092187 3 C s 68 -5.238747 3 C s
140 3.193898 9 H s 6 -3.066129 1 C s
90 -2.441050 4 H s 74 -2.401582 3 C py
39 -2.342509 2 C s 14 -2.136899 1 C s
Vector 50 Occ=0.000000D+00 E= 5.600917D-01
MO Center= 1.5D-01, 4.2D-01, -3.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.003474 2 C s 14 -8.461510 1 C s
39 -6.828091 2 C s 10 -4.054458 1 C s
44 -3.741257 2 C px 120 2.694940 7 H s
15 -2.337429 1 C px 90 2.301314 4 H s
72 -2.271985 3 C s 73 2.184145 3 C px
Vector 51 Occ=0.000000D+00 E= 5.663460D-01
MO Center= -3.6D-01, 2.2D-01, 3.5D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.630895 1 C s 68 6.493265 3 C s
72 -6.179420 3 C s 44 5.747178 2 C px
100 -2.970640 5 H s 101 2.844323 5 H s
15 2.666107 1 C px 74 -2.344047 3 C py
121 -2.203126 7 H s 12 2.147589 1 C py
Vector 52 Occ=0.000000D+00 E= 5.803063D-01
MO Center= -7.8D-01, -4.5D-01, 1.8D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.380476 2 C s 72 -11.352866 3 C s
10 -8.289814 1 C s 68 4.340789 3 C s
110 4.109298 6 H s 45 -3.475479 2 C py
14 -3.027067 1 C s 39 -2.913624 2 C s
111 -2.504428 6 H s 131 2.513893 8 H s
Vector 53 Occ=0.000000D+00 E= 5.995284D-01
MO Center= -3.8D-02, 3.6D-02, -4.2D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.004050 2 C s 39 -10.109243 2 C s
72 -9.950113 3 C s 14 -5.929850 1 C s
10 5.146657 1 C s 45 -3.121251 2 C py
44 -2.977175 2 C px 68 2.880385 3 C s
15 -2.769746 1 C px 11 2.388239 1 C px
Vector 54 Occ=0.000000D+00 E= 6.034460D-01
MO Center= 4.8D-02, 1.5D-01, 3.5D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.943292 2 C s 72 -11.626798 3 C s
39 -11.262022 2 C s 10 6.825467 1 C s
45 -4.437542 2 C py 14 -3.784896 1 C s
44 -3.391086 2 C px 15 -2.837117 1 C px
35 2.744443 2 C s 11 2.719389 1 C px
Vector 55 Occ=0.000000D+00 E= 6.442009D-01
MO Center= 4.5D-01, -1.3D-01, -3.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.779296 1 C s 43 4.170104 2 C s
39 -4.145424 2 C s 72 -3.556317 3 C s
90 -2.380810 4 H s 13 -1.707838 1 C pz
6 -1.687214 1 C s 35 1.300128 2 C s
27 -1.134392 1 C dyy 14 1.115777 1 C s
Vector 56 Occ=0.000000D+00 E= 6.761959D-01
MO Center= 3.8D-01, -3.3D-02, 9.0D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.514101 1 C s 43 -6.199610 2 C s
39 4.325603 2 C s 10 -3.879703 1 C s
44 2.975265 2 C px 72 2.230940 3 C s
73 -1.962933 3 C px 45 1.544843 2 C py
130 -1.416592 8 H s 6 1.247237 1 C s
Vector 57 Occ=0.000000D+00 E= 6.882572D-01
MO Center= 8.9D-01, -2.5D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.771101 1 C s 43 -11.914508 2 C s
44 10.071213 2 C px 73 -9.279221 3 C px
45 8.221632 2 C py 72 7.398543 3 C s
120 -6.180681 7 H s 130 -5.842187 8 H s
121 -5.689165 7 H s 10 5.578790 1 C s
Vector 58 Occ=0.000000D+00 E= 7.022879D-01
MO Center= -8.5D-01, 2.0D-01, -1.5D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.274228 1 C s 43 -12.444471 2 C s
10 -8.504526 1 C s 44 6.296435 2 C px
39 4.980244 2 C s 15 4.883326 1 C px
72 -4.395676 3 C s 40 -3.926123 2 C px
11 -3.762612 1 C px 90 -2.983343 4 H s
Vector 59 Occ=0.000000D+00 E= 7.226606D-01
MO Center= 7.4D-01, -1.9D-01, 1.2D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 22.856863 3 C s 43 -20.110308 2 C s
68 -15.510139 3 C s 39 14.980119 2 C s
41 -6.603993 2 C py 74 6.498547 3 C py
70 -6.386622 3 C py 45 6.310674 2 C py
44 -5.995299 2 C px 40 5.170717 2 C px
Vector 60 Occ=0.000000D+00 E= 7.830321D-01
MO Center= 1.6D-01, -1.3D-01, 1.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.266454 2 C s 69 3.443384 3 C px
40 -3.292947 2 C px 41 -2.788697 2 C py
73 -2.733080 3 C px 68 -2.561030 3 C s
45 2.307851 2 C py 10 -2.250252 1 C s
121 -2.222033 7 H s 141 2.189875 9 H s
Vector 61 Occ=0.000000D+00 E= 8.035756D-01
MO Center= -3.4D-01, 4.5D-01, 6.8D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.539707 1 C s 43 -4.266438 2 C s
68 3.497382 3 C s 41 3.474381 2 C py
72 -2.866041 3 C s 10 -2.705553 1 C s
45 -2.228848 2 C py 12 -1.897324 1 C py
119 -1.790737 7 H s 44 1.617314 2 C px
Vector 62 Occ=0.000000D+00 E= 8.723223D-01
MO Center= -9.5D-01, 1.6D-01, -1.2D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.929852 3 C px 40 1.904873 2 C px
14 1.569074 1 C s 72 -1.360243 3 C s
39 1.276956 2 C s 41 1.276374 2 C py
70 -0.997272 3 C py 120 -0.869541 7 H s
129 -0.868027 8 H s 119 -0.794860 7 H s
Vector 63 Occ=0.000000D+00 E= 9.172852D-01
MO Center= 1.1D+00, -1.0D+00, 2.0D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.593106 1 C s 69 3.503424 3 C px
39 2.561636 2 C s 40 -2.507853 2 C px
43 -2.434399 2 C s 44 2.252877 2 C px
70 2.051090 3 C py 139 -1.689658 9 H s
41 -1.574322 2 C py 129 1.469450 8 H s
Vector 64 Occ=0.000000D+00 E= 9.390679D-01
MO Center= 1.4D-01, -3.5D-02, -6.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -8.585513 2 C s 10 8.194058 1 C s
72 4.573210 3 C s 40 4.453318 2 C px
11 2.987173 1 C px 41 2.909211 2 C py
69 -2.340722 3 C px 14 -2.310028 1 C s
45 2.244112 2 C py 68 2.097141 3 C s
Vector 65 Occ=0.000000D+00 E= 9.515180D-01
MO Center= -5.2D-02, 1.9D-03, -1.0D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.716268 1 C s 40 3.281775 2 C px
14 -2.980891 1 C s 39 -2.631907 2 C s
68 -2.343529 3 C s 72 2.137471 3 C s
43 1.823167 2 C s 11 1.691471 1 C px
44 -1.147567 2 C px 41 -1.083014 2 C py
Vector 66 Occ=0.000000D+00 E= 9.809611D-01
MO Center= 1.8D-02, 4.7D-01, -4.2D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.227950 1 C s 43 -1.723627 2 C s
99 1.297605 5 H s 10 1.257963 1 C s
27 -1.237193 1 C dyy 40 -1.235472 2 C px
6 -1.166825 1 C s 44 1.117552 2 C px
39 -1.025630 2 C s 42 -1.024982 2 C pz
Vector 67 Occ=0.000000D+00 E= 1.013223D+00
MO Center= 8.2D-01, -7.4D-01, 1.2D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -2.994491 2 C s 10 2.953279 1 C s
72 1.590797 3 C s 40 1.430584 2 C px
71 1.367029 3 C pz 137 -1.234396 8 H pz
14 -1.190609 1 C s 42 -1.123802 2 C pz
41 0.977452 2 C py 69 -0.838502 3 C px
Vector 68 Occ=0.000000D+00 E= 1.044383D+00
MO Center= -7.1D-02, 3.1D-02, 4.5D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.040427 2 C s 43 -4.609742 2 C s
72 4.528509 3 C s 41 -4.239536 2 C py
68 -3.063992 3 C s 35 -2.457885 2 C s
10 -1.883847 1 C s 12 1.826361 1 C py
45 1.728129 2 C py 58 -1.600206 2 C dzz
Vector 69 Occ=0.000000D+00 E= 1.091295D+00
MO Center= -7.0D-01, 8.0D-02, -1.1D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.176849 2 C s 72 -5.488777 3 C s
14 -5.302127 1 C s 68 -4.673664 3 C s
45 -3.107546 2 C py 12 -2.519481 1 C py
35 2.034574 2 C s 16 1.764200 1 C py
109 -1.729207 6 H s 39 -1.510960 2 C s
Vector 70 Occ=0.000000D+00 E= 1.107726D+00
MO Center= -1.9D-01, -2.9D-02, 4.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.575681 1 C s 39 -4.426727 2 C s
35 2.003939 2 C s 40 1.671692 2 C px
13 1.632835 1 C pz 68 -1.547153 3 C s
86 1.507768 3 C dyz 6 -1.465102 1 C s
99 -1.441951 5 H s 84 -1.265926 3 C dxz
Vector 71 Occ=0.000000D+00 E= 1.140135D+00
MO Center= -9.7D-02, -1.7D-01, 1.2D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.260727 1 C s 40 -2.628011 2 C px
41 2.592965 2 C py 70 2.555575 3 C py
13 -2.201110 1 C pz 10 -1.970915 1 C s
45 -1.941621 2 C py 72 -1.914327 3 C s
68 1.648698 3 C s 64 1.635980 3 C s
Vector 72 Occ=0.000000D+00 E= 1.160936D+00
MO Center= -5.6D-01, 1.6D-01, -4.0D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.616107 2 C s 14 5.202216 1 C s
13 3.006085 1 C pz 12 -2.652353 1 C py
41 2.638845 2 C py 72 2.612945 3 C s
44 2.288341 2 C px 68 2.299006 3 C s
70 1.905037 3 C py 109 -1.813202 6 H s
Vector 73 Occ=0.000000D+00 E= 1.189587D+00
MO Center= -6.4D-01, 6.4D-02, -1.8D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.950638 1 C s 43 -5.519235 2 C s
72 5.060099 3 C s 11 3.975003 1 C px
35 -2.277651 2 C s 14 2.027872 1 C s
56 -1.998156 2 C dyy 6 -1.859949 1 C s
27 -1.737580 1 C dyy 12 -1.720498 1 C py
Vector 74 Occ=0.000000D+00 E= 1.198294D+00
MO Center= -4.5D-01, 2.1D-01, -9.9D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.613383 3 C s 64 -3.915320 3 C s
39 -3.100069 2 C s 82 -2.735396 3 C dxx
87 -2.311117 3 C dzz 85 -2.255288 3 C dyy
35 2.156254 2 C s 56 1.738354 2 C dyy
12 -1.699832 1 C py 40 1.669497 2 C px
Vector 75 Occ=0.000000D+00 E= 1.219024D+00
MO Center= 5.5D-02, 4.9D-02, -7.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.508992 3 C s 43 -3.544115 2 C s
10 -2.722912 1 C s 69 -2.432295 3 C px
72 1.900838 3 C s 41 1.707202 2 C py
39 -1.662190 2 C s 29 1.628789 1 C dzz
6 1.585399 1 C s 26 1.557903 1 C dxz
Vector 76 Occ=0.000000D+00 E= 1.282562D+00
MO Center= 5.2D-01, 3.7D-02, 1.0D-01, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.494011 3 C s 72 -2.028836 3 C s
64 -1.910893 3 C s 85 -1.778664 3 C dyy
130 -1.530432 8 H s 83 -1.517553 3 C dxy
53 -1.448217 2 C dxx 82 -1.373052 3 C dxx
74 -1.301898 3 C py 129 1.292451 8 H s
Vector 77 Occ=0.000000D+00 E= 1.304738D+00
MO Center= -1.9D-01, -1.0D-02, -5.1D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.873774 3 C s 10 -10.316081 1 C s
72 -9.034128 3 C s 43 6.543732 2 C s
40 -5.851664 2 C px 39 -4.290786 2 C s
70 4.212265 3 C py 11 -3.768547 1 C px
41 3.490020 2 C py 29 2.590227 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.316404D+00
MO Center= -3.7D-01, 5.3D-01, -1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.094657 1 C s 40 5.552439 2 C px
68 -3.547215 3 C s 72 2.888899 3 C s
43 -1.947615 2 C s 39 -1.871441 2 C s
70 -1.803064 3 C py 41 -1.642022 2 C py
27 -1.530793 1 C dyy 14 -1.413778 1 C s
Vector 79 Occ=0.000000D+00 E= 1.376755D+00
MO Center= -3.9D-01, 2.8D-01, 8.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.953871 2 C s 43 -6.330227 2 C s
72 4.760541 3 C s 57 -2.109718 2 C dyz
41 -2.064521 2 C py 100 1.776220 5 H s
69 1.737106 3 C px 82 -1.701746 3 C dxx
10 -1.655917 1 C s 45 1.658378 2 C py
Vector 80 Occ=0.000000D+00 E= 1.387987D+00
MO Center= -1.4D-01, 1.9D-01, -3.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 17.418549 2 C s 43 -13.522930 2 C s
72 10.044538 3 C s 68 -9.349877 3 C s
41 -3.917579 2 C py 35 -3.617898 2 C s
58 -3.194032 2 C dzz 24 -2.756579 1 C dxx
56 -2.738288 2 C dyy 70 -2.660246 3 C py
Vector 81 Occ=0.000000D+00 E= 1.408272D+00
MO Center= -5.3D-01, 1.3D-01, -2.3D-01, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.575264 3 C s 43 -6.419486 2 C s
45 2.636298 2 C py 13 2.470453 1 C pz
68 -2.459295 3 C s 109 -2.128939 6 H s
74 2.093126 3 C py 70 -2.050666 3 C py
27 1.877471 1 C dyy 44 -1.844425 2 C px
Vector 82 Occ=0.000000D+00 E= 1.417966D+00
MO Center= 4.5D-01, 4.5D-02, -1.3D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 -4.384499 2 C s 43 4.143885 2 C s
10 4.088398 1 C s 68 -3.004853 3 C s
72 -3.015912 3 C s 129 -2.032475 8 H s
83 1.952256 3 C dxy 140 1.899811 9 H s
70 -1.738424 3 C py 139 1.683391 9 H s
Vector 83 Occ=0.000000D+00 E= 1.442812D+00
MO Center= -6.7D-01, 1.6D-01, -1.4D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.244568 1 C dyz 99 -3.405336 5 H s
109 2.604656 6 H s 39 2.462842 2 C s
12 2.412339 1 C py 72 2.338417 3 C s
43 -2.306957 2 C s 10 -2.122294 1 C s
57 -1.964103 2 C dyz 14 1.672936 1 C s
Vector 84 Occ=0.000000D+00 E= 1.446675D+00
MO Center= -2.4D-01, -5.1D-04, 2.9D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.195481 1 C s 39 -7.627672 2 C s
68 5.154557 3 C s 72 -4.740771 3 C s
43 4.494956 2 C s 29 -4.426273 1 C dzz
6 -3.925878 1 C s 24 -3.251500 1 C dxx
89 3.258099 4 H s 44 3.212227 2 C px
Vector 85 Occ=0.000000D+00 E= 1.480145D+00
MO Center= 4.6D-01, -3.4D-01, 3.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.679566 3 C s 10 9.254510 1 C s
39 -7.267478 2 C s 72 -6.859170 3 C s
85 -4.792806 3 C dyy 64 -4.318235 3 C s
35 3.788538 2 C s 6 -3.495884 1 C s
82 -3.138114 3 C dxx 43 2.934179 2 C s
Vector 86 Occ=0.000000D+00 E= 1.508551D+00
MO Center= 6.0D-01, -1.1D+00, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.918338 1 C s 68 7.848148 3 C s
44 5.918637 2 C px 43 -5.093128 2 C s
39 -4.201710 2 C s 130 -3.952573 8 H s
73 -2.980465 3 C px 129 -2.880635 8 H s
121 -2.763116 7 H s 10 2.645862 1 C s
Vector 87 Occ=0.000000D+00 E= 1.518666D+00
MO Center= 2.7D-02, 2.8D-01, -1.3D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.961680 2 C s 26 3.329400 1 C dxz
89 -3.056902 4 H s 14 2.952345 1 C s
43 -2.546682 2 C s 55 2.409570 2 C dxz
120 -2.218745 7 H s 44 2.153367 2 C px
73 -1.849708 3 C px 97 -1.808826 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.536066D+00
MO Center= 1.0D-01, 3.2D-01, 7.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.046575 2 C s 14 -10.697964 1 C s
39 -9.557200 2 C s 72 -5.884356 3 C s
10 -4.998374 1 C s 44 -4.938367 2 C px
45 -4.360046 2 C py 73 4.286796 3 C px
120 3.525534 7 H s 68 3.487240 3 C s
Vector 89 Occ=0.000000D+00 E= 1.547662D+00
MO Center= -4.3D-01, -2.2D-01, -4.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.015409 1 C s 14 5.964698 1 C s
110 -2.695187 6 H s 43 -2.563076 2 C s
83 -2.549626 3 C dxy 39 -2.480106 2 C s
90 -2.331415 4 H s 129 2.266786 8 H s
11 -1.999517 1 C px 70 1.928262 3 C py
Vector 90 Occ=0.000000D+00 E= 1.593762D+00
MO Center= -5.6D-01, 7.8D-02, -7.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.352046 1 C s 6 6.143771 1 C s
10 -5.352769 1 C s 27 4.321479 1 C dyy
99 -3.795176 5 H s 72 -3.729568 3 C s
29 3.450977 1 C dzz 39 3.138852 2 C s
139 2.747557 9 H s 24 2.617494 1 C dxx
Vector 91 Occ=0.000000D+00 E= 1.704140D+00
MO Center= -3.1D-01, 4.3D-01, -1.4D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.074647 1 C s 54 4.943555 2 C dxy
10 -4.503350 1 C s 25 4.080321 1 C dxy
6 3.821467 1 C s 109 -3.435034 6 H s
27 3.193427 1 C dyy 56 -2.789426 2 C dyy
43 -2.726638 2 C s 24 2.650525 1 C dxx
Vector 92 Occ=0.000000D+00 E= 1.870363D+00
MO Center= 1.9D-01, -2.0D-02, -1.4D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.935329 7 H s 56 -7.212591 2 C dyy
82 6.534990 3 C dxx 139 -6.346635 9 H s
54 -5.807783 2 C dxy 10 -5.585089 1 C s
35 -4.024260 2 C s 39 3.054674 2 C s
72 -3.004550 3 C s 64 2.779072 3 C s
Vector 93 Occ=0.000000D+00 E= 1.984372D+00
MO Center= 4.2D-01, -4.1D-02, 3.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.619942 2 C dxx 64 -6.546905 3 C s
129 6.364665 8 H s 85 -5.895962 3 C dyy
6 -5.852127 1 C s 43 5.859786 2 C s
10 5.725702 1 C s 14 -5.613067 1 C s
82 -5.472198 3 C dxx 35 4.858695 2 C s
Vector 94 Occ=0.000000D+00 E= 2.611306D+00
MO Center= -9.0D-01, 4.9D-01, -3.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.208383 2 C s 72 -4.259912 3 C s
99 -3.287365 5 H s 89 1.487137 4 H s
45 -1.430013 2 C py 12 1.418119 1 C py
14 -1.409260 1 C s 39 -1.250825 2 C s
98 1.159214 5 H s 119 1.085893 7 H s
Vector 95 Occ=0.000000D+00 E= 2.657393D+00
MO Center= -1.1D+00, -9.7D-02, -1.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.440812 2 C s 68 -3.362837 3 C s
109 3.269664 6 H s 43 -2.457993 2 C s
139 -2.304862 9 H s 10 -2.270784 1 C s
89 -2.272397 4 H s 72 2.249826 3 C s
82 2.130112 3 C dxx 35 -1.955755 2 C s
Vector 96 Occ=0.000000D+00 E= 2.749980D+00
MO Center= 5.6D-01, -2.0D-01, 5.9D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.450873 7 H s 129 -3.833409 8 H s
39 2.508462 2 C s 35 -2.267387 2 C s
10 -2.194740 1 C s 56 -2.098971 2 C dyy
64 1.967438 3 C s 41 -1.482732 2 C py
82 1.369591 3 C dxx 70 -1.324240 3 C py
Vector 97 Occ=0.000000D+00 E= 2.766290D+00
MO Center= 3.5D-01, 6.4D-02, 7.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.583822 5 H s 43 -1.410376 2 C s
38 -1.130157 2 C pz 14 1.055635 1 C s
67 -0.988645 3 C pz 72 0.991733 3 C s
34 0.910334 2 C pz 68 0.877146 3 C s
12 -0.835397 1 C py 26 0.802533 1 C dxz
Vector 98 Occ=0.000000D+00 E= 2.818162D+00
MO Center= 8.0D-01, -1.6D-01, 2.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.844170 3 C s 139 4.030412 9 H s
43 -3.452456 2 C s 68 -2.621990 3 C s
45 2.605676 2 C py 14 -2.457423 1 C s
119 2.370271 7 H s 39 2.220338 2 C s
129 2.210555 8 H s 41 -2.140381 2 C py
Vector 99 Occ=0.000000D+00 E= 2.892350D+00
MO Center= 6.6D-01, -3.3D-01, 1.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.354559 2 C s 72 -1.318619 3 C s
38 1.241984 2 C pz 109 -1.216679 6 H s
67 -1.200621 3 C pz 139 -0.907604 9 H s
63 0.870480 3 C pz 34 -0.845221 2 C pz
14 -0.817645 1 C s 86 -0.733898 3 C dyz
Vector 100 Occ=0.000000D+00 E= 2.959927D+00
MO Center= 4.3D-01, -1.8D-01, 3.1D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.709855 2 C s 139 -3.336391 9 H s
69 2.999085 3 C px 6 2.720505 1 C s
119 2.681996 7 H s 109 -2.622214 6 H s
41 -2.373254 2 C py 35 -2.335889 2 C s
68 -2.187552 3 C s 89 -2.167117 4 H s
Vector 101 Occ=0.000000D+00 E= 3.021306D+00
MO Center= -5.5D-01, 7.3D-02, -7.6D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.347054 1 C s 43 -4.275372 2 C s
129 4.094715 8 H s 99 4.017862 5 H s
89 3.843754 4 H s 6 -3.759087 1 C s
64 -3.736575 3 C s 109 3.192051 6 H s
82 -2.659190 3 C dxx 85 -2.567847 3 C dyy
Vector 102 Occ=0.000000D+00 E= 3.105488D+00
MO Center= -4.2D-02, 4.7D-02, 5.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 1.721389 6 H s 12 1.499661 1 C py
99 -1.360681 5 H s 10 1.082941 1 C s
119 -0.992958 7 H s 51 -0.947699 2 C dyz
139 0.948322 9 H s 35 0.940799 2 C s
54 0.890205 2 C dxy 82 -0.819924 3 C dxx
Vector 103 Occ=0.000000D+00 E= 3.154356D+00
MO Center= -5.8D-01, 1.6D-01, -1.4D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.377822 4 H s 13 1.538312 1 C pz
43 1.478950 2 C s 72 -1.409398 3 C s
109 -1.124733 6 H s 53 -1.072203 2 C dxx
26 -1.013895 1 C dxz 99 -0.971874 5 H s
9 0.945618 1 C pz 10 -0.937572 1 C s
Vector 104 Occ=0.000000D+00 E= 3.158640D+00
MO Center= 3.8D-01, -2.4D-01, 4.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.412107 1 C s 40 2.208490 2 C px
119 -1.876155 7 H s 70 -1.661674 3 C py
35 1.576960 2 C s 39 -1.569600 2 C s
85 -1.474285 3 C dyy 53 1.409536 2 C dxx
36 1.140193 2 C px 11 1.099511 1 C px
Vector 105 Occ=0.000000D+00 E= 3.168519D+00
MO Center= 6.2D-01, -4.4D-01, 1.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.078356 2 C s 72 -1.812533 3 C s
89 -1.278619 4 H s 82 1.229358 3 C dxx
64 1.213970 3 C s 139 -1.153291 9 H s
10 1.040934 1 C s 26 0.835316 1 C dxz
68 -0.826281 3 C s 80 0.825499 3 C dyz
Vector 106 Occ=0.000000D+00 E= 3.195865D+00
MO Center= 8.5D-02, 5.2D-02, -3.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.720306 1 C s 68 2.556396 3 C s
119 -2.347319 7 H s 40 1.979749 2 C px
64 -1.903239 3 C s 69 -1.623275 3 C px
99 -1.542137 5 H s 41 1.485010 2 C py
139 1.441939 9 H s 85 -1.224836 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.232211D+00
MO Center= -5.0D-01, 4.6D-02, -1.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.609121 3 C s 109 1.923097 6 H s
43 -1.705938 2 C s 25 -1.659135 1 C dxy
14 1.498430 1 C s 41 1.276100 2 C py
39 -1.121320 2 C s 83 -1.077545 3 C dxy
69 -1.069170 3 C px 28 0.976812 1 C dyz
Vector 108 Occ=0.000000D+00 E= 3.268445D+00
MO Center= 5.0D-02, -1.1D-02, -2.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.044709 3 C s 40 1.784529 2 C px
10 1.518905 1 C s 69 -1.444749 3 C px
83 -1.323938 3 C dxy 41 1.265009 2 C py
119 -1.268461 7 H s 26 1.003218 1 C dxz
43 -0.995503 2 C s 85 -0.944906 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.381951D+00
MO Center= 4.5D-01, 2.0D-01, 2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.852400 1 C s 40 3.090964 2 C px
39 -2.840912 2 C s 72 1.967195 3 C s
85 -1.826534 3 C dyy 129 1.719052 8 H s
53 1.606884 2 C dxx 120 -1.553843 7 H s
45 1.538220 2 C py 35 1.521379 2 C s
Vector 110 Occ=0.000000D+00 E= 3.407442D+00
MO Center= -1.2D-01, -8.1D-02, 3.4D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.084241 1 C s 72 4.460709 3 C s
40 3.616946 2 C px 43 -3.408699 2 C s
11 2.388039 1 C px 68 -2.359116 3 C s
6 -1.605635 1 C s 27 -1.565522 1 C dyy
45 1.508038 2 C py 70 -1.477745 3 C py
Vector 111 Occ=0.000000D+00 E= 3.431181D+00
MO Center= 2.2D-02, 7.9D-02, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.168690 3 C s 72 -3.632503 3 C s
10 -2.527154 1 C s 43 2.311510 2 C s
44 2.157578 2 C px 99 -2.070906 5 H s
41 1.981316 2 C py 6 1.811920 1 C s
11 -1.717871 1 C px 39 -1.596347 2 C s
Vector 112 Occ=0.000000D+00 E= 3.485350D+00
MO Center= 2.6D-02, -1.9D-01, 3.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.008890 9 H s 64 -1.923653 3 C s
65 -1.764716 3 C px 82 -1.669878 3 C dxx
145 -1.625891 9 H px 25 1.368369 1 C dxy
39 1.193035 2 C s 41 -1.124102 2 C py
68 -1.051881 3 C s 129 1.003936 8 H s
Vector 113 Occ=0.000000D+00 E= 3.522483D+00
MO Center= -3.4D-01, 1.7D-01, -3.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.142473 6 H s 99 2.083897 5 H s
13 -1.898430 1 C pz 129 -1.907064 8 H s
72 -1.765391 3 C s 43 1.709781 2 C s
27 -1.688332 1 C dyy 64 1.637239 3 C s
9 -1.462816 1 C pz 6 -1.430461 1 C s
Vector 114 Occ=0.000000D+00 E= 3.558158D+00
MO Center= -3.9D-01, 1.4D-01, -8.1D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.230098 6 H s 68 -1.865183 3 C s
9 -1.772190 1 C pz 64 1.747119 3 C s
129 -1.662470 8 H s 26 1.639346 1 C dxz
89 -1.520031 4 H s 39 1.340676 2 C s
12 1.269439 1 C py 8 1.262633 1 C py
Vector 115 Occ=0.000000D+00 E= 3.595621D+00
MO Center= -1.4D-01, -9.2D-03, -4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.909192 4 H s 39 2.625368 2 C s
43 -2.373135 2 C s 9 2.003967 1 C pz
129 -1.952232 8 H s 66 -1.807835 3 C py
99 -1.772277 5 H s 83 1.422703 3 C dxy
13 1.347386 1 C pz 119 -1.338860 7 H s
Vector 116 Occ=0.000000D+00 E= 3.619781D+00
MO Center= -5.1D-01, 2.5D-01, -7.5D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.910544 5 H s 39 2.695294 2 C s
8 -2.472306 1 C py 12 -2.218193 1 C py
109 -2.158054 6 H s 28 -2.103867 1 C dyz
14 1.952675 1 C s 53 1.878477 2 C dxx
119 -1.715568 7 H s 43 -1.522367 2 C s
Vector 117 Occ=0.000000D+00 E= 3.663306D+00
MO Center= -5.6D-02, -1.7D-02, -9.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.535241 8 H s 64 4.314209 3 C s
43 3.569162 2 C s 85 3.582839 3 C dyy
53 -3.328076 2 C dxx 39 -3.279413 2 C s
139 -2.995593 9 H s 14 -2.978676 1 C s
82 2.843002 3 C dxx 119 2.663303 7 H s
Vector 118 Occ=0.000000D+00 E= 3.678701D+00
MO Center= 3.9D-01, -9.8D-02, 4.2D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.199687 2 C s 64 -1.916642 3 C s
109 1.864164 6 H s 43 -1.818792 2 C s
82 -1.570525 3 C dxx 139 1.559672 9 H s
57 -1.340746 2 C dyz 72 1.285358 3 C s
85 -1.256166 3 C dyy 129 1.249600 8 H s
Vector 119 Occ=0.000000D+00 E= 3.742608D+00
MO Center= -3.6D-01, 2.1D-01, 1.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.471288 2 C dxy 119 -2.702020 7 H s
37 2.055279 2 C py 25 1.785943 1 C dxy
28 1.474261 1 C dyz 83 -1.471403 3 C dxy
12 1.279822 1 C py 72 -1.285427 3 C s
66 1.044848 3 C py 73 0.998917 3 C px
Vector 120 Occ=0.000000D+00 E= 3.779476D+00
MO Center= 1.2D-01, -6.3D-02, 2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.068920 2 C dxy 14 2.925193 1 C s
68 2.878444 3 C s 83 -2.883271 3 C dxy
41 2.564387 2 C py 44 2.441004 2 C px
139 2.416416 9 H s 70 2.071432 3 C py
129 1.949692 8 H s 72 -1.925822 3 C s
Vector 121 Occ=0.000000D+00 E= 3.815402D+00
MO Center= -5.4D-01, 1.4D-01, -8.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.622437 7 H s 56 -3.185663 2 C dyy
43 -2.682232 2 C s 129 1.919566 8 H s
35 -1.876012 2 C s 54 -1.871277 2 C dxy
72 1.813116 3 C s 39 1.790156 2 C s
14 1.538343 1 C s 82 1.522991 3 C dxx
Vector 122 Occ=0.000000D+00 E= 3.833008D+00
MO Center= -1.9D-01, -1.0D-01, 2.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.876058 9 H s 82 -3.383055 3 C dxx
119 -2.642932 7 H s 56 2.194555 2 C dyy
65 -2.059158 3 C px 54 1.913564 2 C dxy
64 -1.484315 3 C s 145 -1.393654 9 H px
85 0.924979 3 C dyy 37 0.903464 2 C py
Vector 123 Occ=0.000000D+00 E= 3.936712D+00
MO Center= 9.8D-01, -2.8D-01, 1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.230602 2 C s 72 -0.902620 3 C s
14 -0.802651 1 C s 55 0.718487 2 C dxz
124 0.676134 7 H pz 134 0.671094 8 H pz
144 0.638522 9 H pz 137 -0.580384 8 H pz
127 -0.576425 7 H pz 86 -0.528260 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.959966D+00
MO Center= -4.3D-01, 1.9D-01, -2.3D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.738971 3 C s 72 1.093002 3 C s
10 -0.984216 1 C s 39 -0.987296 2 C s
6 0.892185 1 C s 56 0.889703 2 C dyy
29 0.824135 1 C dzz 89 -0.728856 4 H s
43 -0.717767 2 C s 41 0.669096 2 C py
Vector 125 Occ=0.000000D+00 E= 3.972663D+00
MO Center= 2.0D-01, -4.7D-01, 3.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.974471 2 C s 14 -1.506535 1 C s
10 -0.839740 1 C s 53 -0.740172 2 C dxx
143 -0.667699 9 H py 129 -0.571773 8 H s
110 0.556662 6 H s 72 -0.533914 3 C s
83 0.503162 3 C dxy 56 0.491338 2 C dyy
Vector 126 Occ=0.000000D+00 E= 3.997576D+00
MO Center= 1.1D+00, -5.7D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.918147 3 C dxz 78 0.885692 3 C dxz
144 -0.850865 9 H pz 147 0.778119 9 H pz
68 -0.642018 3 C s 14 -0.625892 1 C s
57 0.478808 2 C dyz 54 -0.444034 2 C dxy
82 0.445782 3 C dxx 86 -0.425704 3 C dyz
Vector 127 Occ=0.000000D+00 E= 4.007443D+00
MO Center= 3.5D-01, -2.5D-02, 8.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.421156 3 C s 43 -1.036950 2 C s
124 -0.746943 7 H pz 134 0.682376 8 H pz
45 0.678195 2 C py 127 0.635539 7 H pz
137 -0.554668 8 H pz 51 0.550116 2 C dyz
57 -0.549750 2 C dyz 40 0.494979 2 C px
Vector 128 Occ=0.000000D+00 E= 4.041786D+00
MO Center= -5.7D-01, 4.0D-01, 4.8D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.296836 3 C s 43 -3.485677 2 C s
45 2.086663 2 C py 54 -1.837265 2 C dxy
40 1.616694 2 C px 10 1.345336 1 C s
39 1.214898 2 C s 73 -1.124400 3 C px
82 1.115721 3 C dxx 6 -0.967997 1 C s
Vector 129 Occ=0.000000D+00 E= 4.050852D+00
MO Center= -6.1D-01, 1.8D-01, -2.1D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.710738 1 C s 39 -2.814109 2 C s
72 -1.974677 3 C s 68 1.691175 3 C s
119 1.531616 7 H s 54 -1.496732 2 C dxy
129 -1.415941 8 H s 139 -1.315696 9 H s
36 -1.284146 2 C px 109 -1.269153 6 H s
Vector 130 Occ=0.000000D+00 E= 4.114926D+00
MO Center= -1.4D+00, 4.4D-01, 1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.021999 1 C pz 43 -0.896403 2 C s
14 0.793757 1 C s 104 0.696730 5 H pz
72 0.689053 3 C s 107 -0.667870 5 H pz
20 0.599320 1 C dxz 114 0.589386 6 H pz
26 -0.585806 1 C dxz 119 0.585871 7 H s
Vector 131 Occ=0.000000D+00 E= 4.134434D+00
MO Center= -1.0D+00, 1.2D-01, -4.1D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.309991 2 C s 43 -1.177708 2 C s
12 -1.114525 1 C py 72 1.093193 3 C s
64 0.918789 3 C s 93 -0.858495 4 H py
96 0.858825 4 H py 68 -0.814288 3 C s
28 0.794061 1 C dyz 35 -0.793517 2 C s
Vector 132 Occ=0.000000D+00 E= 4.157464D+00
MO Center= 2.5D-01, 9.7D-03, -1.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.451803 2 C s 119 3.002966 7 H s
10 -2.834566 1 C s 56 -2.736144 2 C dyy
35 -1.962571 2 C s 14 1.948975 1 C s
40 -1.820042 2 C px 54 -1.789846 2 C dxy
43 -1.652004 2 C s 82 1.604222 3 C dxx
Vector 133 Occ=0.000000D+00 E= 4.189978D+00
MO Center= -5.7D-01, 2.5D-02, -7.2D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.067793 3 C s 10 -2.435613 1 C s
72 -1.592370 3 C s 39 -1.469286 2 C s
40 -1.407186 2 C px 11 -1.314876 1 C px
70 1.302975 3 C py 41 1.164656 2 C py
43 1.123582 2 C s 56 0.864613 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.240701D+00
MO Center= 2.2D-01, 3.7D-01, -2.4D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.568658 3 C s 39 -4.771254 2 C s
41 2.471439 2 C py 72 -2.468407 3 C s
53 2.216515 2 C dxx 43 2.153433 2 C s
64 -2.156996 3 C s 85 -2.068157 3 C dyy
35 1.861551 2 C s 70 1.829455 3 C py
Vector 135 Occ=0.000000D+00 E= 4.437520D+00
MO Center= 1.9D-02, 2.9D-02, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.296038 2 C s 14 2.818247 1 C s
139 2.755678 9 H s 68 -2.372532 3 C s
43 -2.301347 2 C s 82 -2.063584 3 C dxx
119 -2.042845 7 H s 129 1.748273 8 H s
54 1.367304 2 C dxy 145 -1.243340 9 H px
Vector 136 Occ=0.000000D+00 E= 4.641865D+00
MO Center= 7.2D-01, -3.5D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.251282 1 C s 43 -3.796489 2 C s
129 -2.403834 8 H s 68 2.076639 3 C s
53 -1.958446 2 C dxx 85 1.962206 3 C dyy
44 1.888031 2 C px 35 -1.846556 2 C s
139 -1.753190 9 H s 6 1.614727 1 C s
Vector 137 Occ=0.000000D+00 E= 4.907990D+00
MO Center= 6.1D-02, 3.5D-01, -5.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.118855 2 C dxx 6 2.048998 1 C s
139 -1.827400 9 H s 10 -1.797932 1 C s
7 1.664275 1 C px 24 1.641510 1 C dxx
36 1.476653 2 C px 64 1.376300 3 C s
82 1.373747 3 C dxx 35 -1.276237 2 C s
Vector 138 Occ=0.000000D+00 E= 5.063342D+00
MO Center= -7.7D-01, 2.3D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.247250 2 C s 72 -1.790422 3 C s
73 1.074652 3 C px 45 -0.954136 2 C py
14 -0.935612 1 C s 9 0.929723 1 C pz
99 -0.885863 5 H s 8 0.789570 1 C py
119 0.782132 7 H s 39 -0.723559 2 C s
Vector 139 Occ=0.000000D+00 E= 5.064990D+00
MO Center= -4.2D-01, -2.4D-01, -1.2D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.669439 2 C px 14 1.356206 1 C s
72 -1.297675 3 C s 74 -1.046468 3 C py
9 1.021575 1 C pz 66 0.862655 3 C py
130 -0.841886 8 H s 73 -0.819253 3 C px
89 0.788655 4 H s 140 0.758363 9 H s
Vector 140 Occ=0.000000D+00 E= 5.166032D+00
MO Center= -6.1D-01, -1.2D-01, 6.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.168468 2 C dxy 119 -2.483655 7 H s
43 -2.298022 2 C s 66 1.830112 3 C py
37 1.721906 2 C py 72 1.683648 3 C s
139 1.613539 9 H s 8 1.372244 1 C py
82 -1.360460 3 C dxx 129 1.123972 8 H s
Vector 141 Occ=0.000000D+00 E= 5.195780D+00
MO Center= 7.8D-01, 3.7D-03, 9.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
37 1.940504 2 C py 56 -1.749334 2 C dyy
65 -1.718040 3 C px 83 -1.715995 3 C dxy
35 -1.666590 2 C s 66 1.625190 3 C py
64 1.286533 3 C s 48 1.255219 2 C dxy
43 -1.246727 2 C s 39 1.161447 2 C s
Vector 142 Occ=0.000000D+00 E= 8.652370D+00
MO Center= 6.9D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.356552 3 C s 39 4.663927 2 C s
43 -4.652445 2 C s 35 4.465944 2 C s
68 3.456793 3 C s 14 2.738490 1 C s
76 -2.287275 3 C dxx 79 -2.259095 3 C dyy
81 -2.263895 3 C dzz 47 -2.226808 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.810807D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.032279 1 C s 6 6.636740 1 C s
21 -3.160091 1 C dyy 23 -3.169097 1 C dzz
18 -3.127459 1 C dxx 27 -2.505998 1 C dyy
29 -2.410255 1 C dzz 24 -2.394720 1 C dxx
43 -2.239948 2 C s 2 -1.793319 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949707D+00
MO Center= 6.2D-01, -1.6D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.778525 2 C s 68 -5.916236 3 C s
35 4.388494 2 C s 64 -4.278830 3 C s
72 3.472982 3 C s 43 -3.449277 2 C s
10 -2.323972 1 C s 50 -2.309791 2 C dyy
52 -2.299223 2 C dzz 47 -2.265733 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.463718D+01
MO Center= 6.7D-01, -2.5D-01, 8.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.433727 2 C s 39 4.997200 2 C s
64 5.012967 3 C s 68 4.672518 3 C s
35 3.480950 2 C s 60 -3.294220 3 C s
14 3.247992 1 C s 31 -2.858963 2 C s
53 -2.017141 2 C dxx 56 -1.998163 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531081D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.561896 1 C s 6 5.757243 1 C s
2 -4.425438 1 C s 39 -3.006679 2 C s
27 -2.789559 1 C dyy 23 -2.716423 1 C dzz
21 -2.696789 1 C dyy 18 -2.658945 1 C dxx
24 -2.634684 1 C dxx 29 -2.593948 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561435D+01
MO Center= 6.3D-01, -1.4D-01, 7.2D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.042622 2 C s 68 -6.843465 3 C s
43 -5.083233 2 C s 72 4.618561 3 C s
35 4.180249 2 C s 64 -3.738172 3 C s
31 -3.382059 2 C s 60 3.049926 3 C s
53 -2.457652 2 C dxx 58 -2.299530 2 C dzz
center of mass
--------------
x = 0.05160515 y = -0.00376231 z = 0.00510518
moments of inertia (a.u.)
------------------
69.574622439027 59.728004253685 -19.388594691186
59.728004253685 165.185800737420 9.923664790440
-19.388594691186 9.923664790440 218.365176400691
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.138617 -0.069309 -0.069309 0.000000
1 0 1 0 0.084241 0.042120 0.042120 -0.000000
1 0 0 1 -0.028177 -0.014089 -0.014089 0.000000
2 2 0 0 -14.600465 -58.014365 -58.014365 101.428266
2 1 1 0 0.035477 17.853755 17.853755 -35.672033
2 1 0 1 0.203677 -5.984698 -5.984698 12.173073
2 0 2 0 -14.243676 -28.886216 -28.886216 43.528756
2 0 1 1 -0.148512 3.057720 3.057720 -6.263951
2 0 0 2 -16.368911 -11.773545 -11.773545 7.178179
Task times cpu: 17.5s wall: 17.9s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17391421 0.38064492 -0.14375354
2 C 6.0000 0.31649079 0.35068392 0.00544846
3 C 6.0000 1.05033679 -0.74545908 0.15704946
4 H 1.0000 -1.46419921 0.52088092 -1.18746854
5 H 1.0000 -1.60348721 1.21603892 0.41520446
6 H 1.0000 -1.63083421 -0.54002808 0.21828346
7 H 1.0000 0.81596779 1.31486192 -0.00536854
8 H 1.0000 0.60055379 -1.73084308 0.17635046
9 H 1.0000 2.12451879 -0.69612908 0.27053246
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8607560572
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22837
12 Bend 2 1 5 110.81269
13 Bend 2 1 6 111.53990
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62066
18 Bend 4 1 6 108.32885
19 Bend 5 1 6 108.12099
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -101.58218
24 Torsion 3 2 1 5 139.99782
25 Torsion 3 2 1 6 19.48327
26 Torsion 4 1 2 7 78.97586
27 Torsion 5 1 2 7 -39.44415
28 Torsion 6 1 2 7 -159.95870
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17391421 0.38064492 -0.14375354
C 0.31649079 0.35068392 0.00544846
C 1.05033679 -0.74545908 0.15704946
H -1.46419921 0.52088092 -1.18746854
H -1.60348721 1.21603892 0.41520446
H -1.63083421 -0.54002808 0.21828346
H 0.81596779 1.31486192 -0.00536854
H 0.60055379 -1.73084308 0.17635046
H 2.12451879 -0.69612908 0.27053246
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1209.4
Time prior to 1st pass: 1209.4
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9507634749 -1.89D+02 3.95D-04 8.11D-03 1213.6
d= 0,ls=0.0,diis 2 -117.9522738949 -1.51D-03 5.52D-05 5.42D-05 1217.8
d= 0,ls=0.0,diis 3 -117.9522894115 -1.55D-05 1.31D-05 2.09D-06 1222.0
d= 0,ls=0.0,diis 4 -117.9522892208 1.91D-07 6.43D-06 3.85D-06 1226.2
Total DFT energy = -117.952289220774
One electron energy = -297.138140059799
Coulomb energy = 126.834052458456
Exchange-Corr. energy = -18.508957676658
Nuclear repulsion energy = 70.860756057228
Numeric. integr. density = 24.000005135747
Total iterative time = 16.7s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017901D+01
MO Center= 3.2D-01, 3.5D-01, 5.5D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564831 2 C s 31 0.452879 2 C s
39 0.068573 2 C s 43 -0.053089 2 C s
72 0.030881 3 C s 35 0.029954 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016943D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565120 1 C s 2 0.452971 1 C s
10 0.058387 1 C s 6 0.035597 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016296D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564850 3 C s 60 0.452959 3 C s
68 0.058016 3 C s 64 0.036780 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910031D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343987 2 C s 64 0.256375 3 C s
6 0.253147 1 C s 39 0.138532 2 C s
31 -0.128661 2 C s 68 0.098308 3 C s
60 -0.096657 3 C s 2 -0.093491 1 C s
30 -0.086645 2 C s 10 0.080659 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898044D-01
MO Center= -2.6D-01, 1.1D-02, -2.9D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341590 1 C s 64 -0.307298 3 C s
10 0.149344 1 C s 2 -0.126088 1 C s
68 -0.117653 3 C s 36 -0.111822 2 C px
60 0.110488 3 C s 99 0.084987 5 H s
1 -0.084124 1 C s 89 0.080957 4 H s
Vector 6 Occ=2.000000D+00 E=-5.576995D-01
MO Center= 3.8D-01, -7.9D-02, 4.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.301019 2 C s 64 -0.232709 3 C s
119 0.139916 7 H s 39 0.133033 2 C s
6 -0.130002 1 C s 129 -0.116557 8 H s
66 0.115067 3 C py 118 0.114469 7 H s
68 -0.110392 3 C s 31 -0.101706 2 C s
Vector 7 Occ=2.000000D+00 E=-4.714580D-01
MO Center= 4.6D-01, -5.0D-02, 7.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204675 3 C px 139 0.172310 9 H s
37 0.159498 2 C py 61 0.151186 3 C px
8 0.125361 1 C py 138 0.125192 9 H s
119 0.122128 7 H s 33 0.117917 2 C py
99 0.098448 5 H s 69 0.097957 3 C px
Vector 8 Occ=2.000000D+00 E=-4.271360D-01
MO Center= 1.4D-02, -3.7D-01, 4.9D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.224892 3 C py 129 -0.182220 8 H s
36 0.174575 2 C px 62 0.165344 3 C py
7 -0.158307 1 C px 109 0.126029 6 H s
128 -0.125262 8 H s 32 0.122466 2 C px
37 -0.120924 2 C py 70 0.116267 3 C py
Vector 9 Occ=2.000000D+00 E=-4.175100D-01
MO Center= -1.1D+00, 4.5D-01, -3.2D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275405 1 C pz 89 -0.220165 4 H s
5 0.196533 1 C pz 13 0.166318 1 C pz
88 -0.155239 4 H s 99 0.143512 5 H s
38 0.107453 2 C pz 98 0.100272 5 H s
90 -0.096089 4 H s 109 0.087852 6 H s
Vector 10 Occ=2.000000D+00 E=-3.765668D-01
MO Center= -5.5D-01, 1.9D-01, 6.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.225673 1 C py 99 0.177356 5 H s
109 -0.163995 6 H s 4 0.162227 1 C py
65 -0.154084 3 C px 12 0.150139 1 C py
37 -0.129776 2 C py 98 0.127086 5 H s
139 -0.118639 9 H s 61 -0.112413 3 C px
Vector 11 Occ=2.000000D+00 E=-3.496390D-01
MO Center= 3.4D-01, -4.4D-02, 5.1D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -0.178564 7 H s 7 0.176109 1 C px
36 -0.169488 2 C px 129 -0.145235 8 H s
139 0.136917 9 H s 118 -0.131334 7 H s
37 -0.128836 2 C py 3 0.121751 1 C px
65 0.120283 3 C px 32 -0.116377 2 C px
Vector 12 Occ=2.000000D+00 E=-2.627208D-01
MO Center= 5.3D-01, -1.8D-01, 3.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274254 3 C pz 38 0.252812 2 C pz
71 0.235155 3 C pz 42 0.211004 2 C pz
63 0.183052 3 C pz 34 0.167450 2 C pz
89 0.106337 4 H s 90 0.093630 4 H s
9 -0.080297 1 C pz 99 -0.071725 5 H s
Vector 13 Occ=0.000000D+00 E=-4.627028D-03
MO Center= -6.1D-01, 5.1D-01, -8.2D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.992598 1 C s 43 -3.687853 2 C s
72 2.510447 3 C s 44 1.784952 2 C px
121 -1.598260 7 H s 45 1.243259 2 C py
131 -1.057303 8 H s 101 -1.045593 5 H s
91 -0.999466 4 H s 111 -0.963092 6 H s
Vector 14 Occ=0.000000D+00 E=-1.262807D-03
MO Center= 5.2D-01, -3.4D-01, 2.7D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.933497 3 C s 75 -0.785370 3 C pz
46 0.732942 2 C pz 91 0.718041 4 H s
43 -0.666558 2 C s 111 -0.552190 6 H s
45 0.475995 2 C py 42 0.413330 2 C pz
71 -0.352702 3 C pz 16 -0.301733 1 C py
Vector 15 Occ=0.000000D+00 E= 1.549385D-02
MO Center= 4.9D-01, 3.7D-01, 7.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.108052 1 C s 121 2.340331 7 H s
72 -1.992863 3 C s 141 1.765249 9 H s
43 -1.570335 2 C s 111 -1.510937 6 H s
45 -1.046183 2 C py 91 -0.828797 4 H s
101 -0.599662 5 H s 131 -0.573621 8 H s
Vector 16 Occ=0.000000D+00 E= 1.735452D-02
MO Center= 4.7D-01, -9.4D-01, 2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.163890 3 C s 43 -3.586644 2 C s
131 -2.510138 8 H s 101 1.345413 5 H s
141 -1.224219 9 H s 121 1.083890 7 H s
91 0.557925 4 H s 15 0.510094 1 C px
74 -0.350324 3 C py 16 -0.346343 1 C py
Vector 17 Occ=0.000000D+00 E= 3.531898D-02
MO Center= -1.3D+00, 1.1D+00, -9.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.320595 2 C s 72 -4.939053 3 C s
91 -3.982707 4 H s 101 2.901179 5 H s
17 -1.750478 1 C pz 45 -1.688237 2 C py
73 1.356451 3 C px 111 1.343121 6 H s
14 -1.057787 1 C s 46 0.740635 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.522499D-02
MO Center= 8.0D-01, -1.5D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.820083 9 H s 121 -5.114046 7 H s
131 -4.639137 8 H s 43 3.758980 2 C s
73 -3.670686 3 C px 44 3.129831 2 C px
74 -2.650888 3 C py 45 2.466315 2 C py
101 1.592065 5 H s 72 -1.154846 3 C s
Vector 19 Occ=0.000000D+00 E= 5.556112D-02
MO Center= -9.9D-01, -8.1D-01, 4.9D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.049864 6 H s 131 -3.759122 8 H s
101 -2.978603 5 H s 141 1.885462 9 H s
16 1.759235 1 C py 44 1.448211 2 C px
72 -1.286917 3 C s 74 -1.242860 3 C py
73 -1.223995 3 C px 121 1.012859 7 H s
Vector 20 Occ=0.000000D+00 E= 7.961059D-02
MO Center= -6.2D-01, 1.6D-01, 6.1D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.144016 2 C s 14 -7.002430 1 C s
72 -6.249816 3 C s 121 3.642305 7 H s
15 -3.185383 1 C px 44 -2.898516 2 C px
45 -2.700132 2 C py 91 -2.595675 4 H s
17 -2.030015 1 C pz 131 1.977129 8 H s
Vector 21 Occ=0.000000D+00 E= 8.804233D-02
MO Center= 4.4D-01, -4.6D-01, -2.7D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.464899 2 C s 72 -11.177837 3 C s
14 -7.576282 1 C s 45 -5.182263 2 C py
121 3.885252 7 H s 73 3.240676 3 C px
101 -2.538028 5 H s 15 -2.281972 1 C px
16 2.133526 1 C py 44 -2.111662 2 C px
Vector 22 Occ=0.000000D+00 E= 8.988163D-02
MO Center= -2.9D-01, -2.0D-01, -3.2D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.975485 2 C s 72 -10.585659 3 C s
45 -5.081121 2 C py 14 -4.252729 1 C s
16 2.981472 1 C py 111 2.536549 6 H s
121 2.480511 7 H s 73 2.457783 3 C px
74 -2.392835 3 C py 101 -2.265809 5 H s
Vector 23 Occ=0.000000D+00 E= 1.005192D-01
MO Center= -3.9D-01, 1.1D+00, -3.6D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.197516 2 C s 14 -15.862916 1 C s
72 -9.331168 3 C s 73 4.999665 3 C px
44 -4.937905 2 C px 15 -4.801414 1 C px
45 -4.726198 2 C py 121 4.293394 7 H s
141 -4.261157 9 H s 131 3.610845 8 H s
Vector 24 Occ=0.000000D+00 E= 1.135277D-01
MO Center= 4.1D-01, 9.0D-03, 1.7D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.639100 2 C s 14 -11.212684 1 C s
44 -6.482896 2 C px 73 3.870969 3 C px
15 -2.130823 1 C px 141 -2.004459 9 H s
16 -1.898503 1 C py 121 1.544594 7 H s
74 -1.505375 3 C py 68 1.493321 3 C s
Vector 25 Occ=0.000000D+00 E= 1.223479D-01
MO Center= -8.5D-01, 5.3D-01, -6.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.728334 1 C s 72 3.604574 3 C s
44 3.446037 2 C px 111 -3.288715 6 H s
101 -3.053220 5 H s 43 -2.795180 2 C s
91 -2.311711 4 H s 141 -2.323040 9 H s
45 1.917499 2 C py 121 -1.750726 7 H s
Vector 26 Occ=0.000000D+00 E= 1.379333D-01
MO Center= 3.6D-01, 4.5D-01, -4.6D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -7.876546 3 C s 44 7.586477 2 C px
14 7.401433 1 C s 121 -6.292391 7 H s
15 4.464655 1 C px 74 -2.996729 3 C py
91 2.561182 4 H s 45 2.191591 2 C py
101 1.858536 5 H s 111 1.802943 6 H s
Vector 27 Occ=0.000000D+00 E= 1.382012D-01
MO Center= 2.1D-01, -4.2D-01, 1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 22.151266 1 C s 72 -13.729712 3 C s
44 11.107387 2 C px 74 -7.108753 3 C py
43 -6.027439 2 C s 15 5.556929 1 C px
131 -5.125473 8 H s 111 -2.974667 6 H s
16 -2.554794 1 C py 17 2.198870 1 C pz
Vector 28 Occ=0.000000D+00 E= 1.434305D-01
MO Center= 2.8D-01, -4.4D-01, 4.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.633569 3 C s 14 -6.273116 1 C s
101 4.125313 5 H s 141 -3.176891 9 H s
131 -3.120901 8 H s 91 -2.966766 4 H s
17 -2.532517 1 C pz 111 2.262853 6 H s
68 -2.188193 3 C s 44 -1.922034 2 C px
Vector 29 Occ=0.000000D+00 E= 1.468752D-01
MO Center= 4.3D-01, -1.1D+00, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.427742 1 C s 44 7.290206 2 C px
131 -6.821961 8 H s 74 -5.007683 3 C py
43 -4.706064 2 C s 111 4.297989 6 H s
15 3.514806 1 C px 16 3.105082 1 C py
46 3.035003 2 C pz 101 -2.673052 5 H s
Vector 30 Occ=0.000000D+00 E= 1.597451D-01
MO Center= 6.4D-01, 1.6D-01, -1.9D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 16.651262 3 C s 45 11.961772 2 C py
14 -11.553328 1 C s 73 -10.535806 3 C px
121 -9.103971 7 H s 141 9.120934 9 H s
131 -6.049400 8 H s 15 -4.113355 1 C px
16 -2.858292 1 C py 111 -2.813066 6 H s
Vector 31 Occ=0.000000D+00 E= 1.652002D-01
MO Center= 1.5D-03, 5.9D-02, -2.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 49.750171 3 C s 43 -39.206126 2 C s
44 -14.911629 2 C px 45 13.796513 2 C py
74 13.474939 3 C py 14 -10.676289 1 C s
111 -8.044601 6 H s 131 5.828853 8 H s
91 5.172124 4 H s 16 -4.979827 1 C py
Vector 32 Occ=0.000000D+00 E= 1.828900D-01
MO Center= -1.0D+00, 4.7D-01, 4.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 3.847383 6 H s 101 -3.740355 5 H s
131 -3.732331 8 H s 45 -3.450480 2 C py
121 3.419163 7 H s 16 2.455592 1 C py
100 2.365490 5 H s 74 -2.049575 3 C py
141 1.958816 9 H s 72 -1.789193 3 C s
Vector 33 Occ=0.000000D+00 E= 2.055391D-01
MO Center= -1.8D-01, 2.0D-01, -1.4D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.357825 3 C s 14 -15.102360 1 C s
43 -9.121703 2 C s 44 -9.016782 2 C px
73 -5.563704 3 C px 45 5.323374 2 C py
15 -4.758012 1 C px 74 4.400937 3 C py
141 3.549312 9 H s 90 2.577609 4 H s
Vector 34 Occ=0.000000D+00 E= 2.090728D-01
MO Center= 8.9D-02, -1.7D-01, 4.7D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 27.875716 1 C s 43 -19.837704 2 C s
44 13.202150 2 C px 15 7.680377 1 C px
74 -5.111428 3 C py 72 -4.139332 3 C s
131 -3.948766 8 H s 130 -3.736315 8 H s
68 3.296081 3 C s 45 -2.656095 2 C py
Vector 35 Occ=0.000000D+00 E= 2.203697D-01
MO Center= 3.7D-01, -6.7D-02, -3.8D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.561573 2 C s 72 -52.683784 3 C s
14 -25.561960 1 C s 45 -18.185989 2 C py
74 -8.577688 3 C py 73 6.790567 3 C px
121 6.306612 7 H s 15 -6.020658 1 C px
16 4.252477 1 C py 39 -4.244861 2 C s
Vector 36 Occ=0.000000D+00 E= 2.595358D-01
MO Center= -2.1D-01, 2.7D-01, -1.2D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.114640 1 C s 44 15.623422 2 C px
72 -11.827593 3 C s 43 -7.207505 2 C s
15 7.073241 1 C px 74 -6.863679 3 C py
121 -6.354092 7 H s 73 -5.630897 3 C px
131 -5.483380 8 H s 141 5.286155 9 H s
Vector 37 Occ=0.000000D+00 E= 2.858448D-01
MO Center= -1.2D+00, 3.0D-01, -9.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 28.218962 1 C s 72 -14.425375 3 C s
10 8.167048 1 C s 45 -7.609642 2 C py
73 7.139008 3 C px 39 -5.707749 2 C s
90 -5.358710 4 H s 100 -4.791733 5 H s
121 4.546549 7 H s 110 -4.478864 6 H s
Vector 38 Occ=0.000000D+00 E= 3.477289D-01
MO Center= 3.1D-01, -1.6D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.738059 1 C s 43 -17.166708 2 C s
44 13.162199 2 C px 73 -12.522771 3 C px
45 11.288850 2 C py 72 11.261078 3 C s
121 -7.995345 7 H s 131 -7.260298 8 H s
141 7.101211 9 H s 74 -5.945226 3 C py
Vector 39 Occ=0.000000D+00 E= 3.707585D-01
MO Center= 3.4D-01, -3.9D-01, 1.3D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.710833 3 C s 68 8.995283 3 C s
39 -7.688774 2 C s 14 6.968424 1 C s
44 5.941904 2 C px 74 -4.720527 3 C py
43 4.574684 2 C s 41 4.152969 2 C py
70 3.935681 3 C py 45 -2.962613 2 C py
Vector 40 Occ=0.000000D+00 E= 4.063163D-01
MO Center= 1.5D-01, -1.5D-02, -9.6D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.737566 2 C s 72 -6.976269 3 C s
68 -6.210450 3 C s 14 -5.037613 1 C s
45 -4.828555 2 C py 121 2.617320 7 H s
64 2.280433 3 C s 44 -2.117616 2 C px
15 -2.047090 1 C px 39 -1.802801 2 C s
Vector 41 Occ=0.000000D+00 E= 4.307143D-01
MO Center= -5.3D-01, 1.6D-01, 8.9D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.993388 2 C s 14 -7.570904 1 C s
39 -5.417710 2 C s 73 -3.955307 3 C px
141 3.257028 9 H s 10 -3.108266 1 C s
121 -2.555897 7 H s 35 2.383608 2 C s
90 2.364610 4 H s 130 -2.276004 8 H s
Vector 42 Occ=0.000000D+00 E= 4.405245D-01
MO Center= -9.9D-02, 1.3D-01, -8.8D-02, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.522270 2 C s 72 -12.264579 3 C s
14 -9.455672 1 C s 10 -6.122432 1 C s
45 -4.398614 2 C py 74 -3.961566 3 C py
100 3.087367 5 H s 131 -2.590840 8 H s
141 2.380449 9 H s 120 2.327315 7 H s
Vector 43 Occ=0.000000D+00 E= 4.654410D-01
MO Center= 2.2D-01, -6.9D-02, -1.1D-02, r^2= 7.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.387483 2 C s 72 -6.540801 3 C s
39 -5.008488 2 C s 44 3.581848 2 C px
74 -3.563955 3 C py 68 -2.834466 3 C s
131 -2.634604 8 H s 17 -2.588590 1 C pz
45 -2.460978 2 C py 111 2.363322 6 H s
Vector 44 Occ=0.000000D+00 E= 4.705658D-01
MO Center= -1.0D+00, 5.4D-01, -1.8D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.714433 3 C s 45 5.237030 2 C py
16 -4.344428 1 C py 111 -3.565887 6 H s
68 3.385343 3 C s 39 -2.952596 2 C s
43 -2.792186 2 C s 10 2.620431 1 C s
44 -2.236812 2 C px 121 -2.211705 7 H s
Vector 45 Occ=0.000000D+00 E= 5.087873D-01
MO Center= 1.2D-01, -1.5D-01, 1.6D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.786697 2 C s 72 -19.170529 3 C s
10 -10.916230 1 C s 14 -5.546320 1 C s
45 -5.452216 2 C py 39 3.976743 2 C s
6 3.343866 1 C s 73 2.559064 3 C px
130 2.291235 8 H s 100 1.867429 5 H s
Vector 46 Occ=0.000000D+00 E= 5.168390D-01
MO Center= -2.1D-01, -5.0D-02, -2.4D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.539551 1 C s 72 -4.131468 3 C s
39 -3.969950 2 C s 14 3.005120 1 C s
6 -2.602460 1 C s 68 2.611598 3 C s
45 -2.521354 2 C py 90 -2.393590 4 H s
120 1.814955 7 H s 130 -1.625542 8 H s
Vector 47 Occ=0.000000D+00 E= 5.259549D-01
MO Center= 5.5D-01, 3.3D-02, 5.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.457347 3 C s 45 2.991566 2 C py
68 1.742481 3 C s 43 -1.638801 2 C s
120 -1.641164 7 H s 121 -1.528814 7 H s
10 -1.420949 1 C s 100 1.069428 5 H s
14 -0.987480 1 C s 46 -0.971424 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.385216D-01
MO Center= 3.6D-01, -6.1D-01, 4.5D-02, r^2= 8.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.386821 3 C s 68 -10.974243 3 C s
39 8.334123 2 C s 43 -7.696571 2 C s
10 -5.463930 1 C s 64 3.622888 3 C s
44 -3.170852 2 C px 35 -2.921248 2 C s
14 -2.737551 1 C s 121 2.585761 7 H s
Vector 49 Occ=0.000000D+00 E= 5.507757D-01
MO Center= 1.1D-02, 1.3D-01, -1.4D-01, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.044657 2 C s 72 -10.132248 3 C s
10 8.780855 1 C s 68 -5.508399 3 C s
140 3.372246 9 H s 6 -2.895247 1 C s
39 -2.656650 2 C s 74 -2.626108 3 C py
14 -2.480617 1 C s 90 -2.374140 4 H s
Vector 50 Occ=0.000000D+00 E= 5.602741D-01
MO Center= -3.3D-02, 3.9D-01, -4.2D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -8.619845 2 C s 14 8.537807 1 C s
39 6.231963 2 C s 10 4.205480 1 C s
44 4.032619 2 C px 120 -2.585814 7 H s
90 -2.568689 4 H s 15 2.392904 1 C px
91 2.201094 4 H s 13 -2.055002 1 C pz
Vector 51 Occ=0.000000D+00 E= 5.649301D-01
MO Center= -2.9D-01, 1.9D-01, 4.1D-01, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.037666 1 C s 72 -6.373075 3 C s
44 5.964089 2 C px 68 5.871157 3 C s
100 -2.947401 5 H s 15 2.854221 1 C px
101 2.705510 5 H s 74 -2.466980 3 C py
10 2.195687 1 C s 121 -2.091733 7 H s
Vector 52 Occ=0.000000D+00 E= 5.818906D-01
MO Center= -6.9D-01, -5.0D-01, 1.4D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -12.457756 3 C s 43 12.340431 2 C s
10 -9.008614 1 C s 68 4.623883 3 C s
110 4.237391 6 H s 45 -3.997765 2 C py
14 -3.375269 1 C s 39 -2.981824 2 C s
131 2.538870 8 H s 6 2.438254 1 C s
Vector 53 Occ=0.000000D+00 E= 5.998834D-01
MO Center= -6.1D-03, 7.1D-02, -3.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 12.842006 2 C s 72 -8.185016 3 C s
39 -7.961239 2 C s 14 -4.535495 1 C s
10 4.004382 1 C s 45 -2.441095 2 C py
68 2.403903 3 C s 91 -2.184156 4 H s
15 -2.077890 1 C px 44 -2.052225 2 C px
Vector 54 Occ=0.000000D+00 E= 6.042079D-01
MO Center= -8.2D-02, 1.7D-01, 3.2D-01, r^2= 6.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 19.738483 2 C s 72 -14.728232 3 C s
39 -13.069737 2 C s 10 7.841506 1 C s
45 -5.229595 2 C py 14 -4.407590 1 C s
44 -3.417049 2 C px 68 3.264109 3 C s
15 -3.199882 1 C px 35 3.191557 2 C s
Vector 55 Occ=0.000000D+00 E= 6.436766D-01
MO Center= 4.6D-01, -7.1D-02, -2.9D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.057714 1 C s 43 4.011310 2 C s
39 -3.637977 2 C s 72 -3.342563 3 C s
90 -2.257117 4 H s 13 -1.765198 1 C pz
6 -1.486057 1 C s 35 1.139521 2 C s
42 1.071100 2 C pz 27 -1.013901 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.755319D-01
MO Center= 4.3D-01, -7.0D-02, 7.7D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.526959 1 C s 43 -5.362903 2 C s
39 3.613822 2 C s 10 -3.121066 1 C s
44 2.965696 2 C px 73 -2.130844 3 C px
72 2.047054 3 C s 130 -1.593459 8 H s
45 1.583049 2 C py 120 -1.376262 7 H s
Vector 57 Occ=0.000000D+00 E= 6.886005D-01
MO Center= 8.7D-01, -2.5D-01, 1.5D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 14.359031 1 C s 43 -13.187210 2 C s
44 10.277144 2 C px 73 -9.160761 3 C px
45 8.419332 2 C py 72 7.760082 3 C s
120 -6.198553 7 H s 121 -5.763466 7 H s
130 -5.762110 8 H s 10 5.267538 1 C s
Vector 58 Occ=0.000000D+00 E= 7.031266D-01
MO Center= -8.7D-01, 2.2D-01, -1.4D-01, r^2= 5.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.771861 1 C s 43 -11.278176 2 C s
10 -9.131856 1 C s 44 5.963039 2 C px
72 -5.535974 3 C s 15 4.828779 1 C px
39 4.698103 2 C s 40 -4.153959 2 C px
11 -3.871702 1 C px 90 -2.990103 4 H s
Vector 59 Occ=0.000000D+00 E= 7.232529D-01
MO Center= 7.3D-01, -1.9D-01, 1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.303917 3 C s 43 -20.736345 2 C s
68 -15.577031 3 C s 39 15.245095 2 C s
41 -6.690106 2 C py 45 6.634186 2 C py
74 6.605008 3 C py 70 -6.457997 3 C py
44 -5.967858 2 C px 40 5.188780 2 C px
Vector 60 Occ=0.000000D+00 E= 7.866716D-01
MO Center= 1.8D-01, -1.0D-01, 1.0D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.738471 2 C s 69 3.473329 3 C px
41 -3.449258 2 C py 68 -3.364418 3 C s
40 -3.231993 2 C px 72 3.138360 3 C s
73 -2.832079 3 C px 45 2.708913 2 C py
10 -2.689846 1 C s 121 -2.374919 7 H s
Vector 61 Occ=0.000000D+00 E= 7.965259D-01
MO Center= -3.2D-01, 3.9D-01, 8.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.837114 1 C s 43 -4.566778 2 C s
41 3.105411 2 C py 10 -2.901281 1 C s
68 2.807170 3 C s 72 -2.745611 3 C s
39 2.428561 2 C s 45 -2.027363 2 C py
12 -1.978832 1 C py 44 1.968616 2 C px
Vector 62 Occ=0.000000D+00 E= 8.693815D-01
MO Center= -1.0D+00, 1.9D-01, -1.4D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.932656 3 C px 40 1.911338 2 C px
14 1.388213 1 C s 41 1.300848 2 C py
72 -1.185584 3 C s 70 -0.916790 3 C py
120 -0.878383 7 H s 129 -0.842909 8 H s
139 0.815503 9 H s 119 -0.772079 7 H s
Vector 63 Occ=0.000000D+00 E= 9.168515D-01
MO Center= 1.1D+00, -9.9D-01, 2.0D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.448644 1 C s 69 3.542228 3 C px
40 -2.791835 2 C px 43 -2.747143 2 C s
44 2.468732 2 C px 39 2.389722 2 C s
70 2.103153 3 C py 139 -1.698582 9 H s
41 -1.535480 2 C py 129 1.426953 8 H s
Vector 64 Occ=0.000000D+00 E= 9.385517D-01
MO Center= 2.0D-01, -1.4D-02, -8.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.143073 1 C s 39 -7.074141 2 C s
72 4.420292 3 C s 40 3.782528 2 C px
11 2.512751 1 C px 41 2.483444 2 C py
45 2.238746 2 C py 69 -1.967342 3 C px
68 1.873540 3 C s 120 -1.727471 7 H s
Vector 65 Occ=0.000000D+00 E= 9.469509D-01
MO Center= 2.8D-02, 1.2D-02, -5.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.964771 1 C s 40 4.301169 2 C px
39 -3.731741 2 C s 14 -3.362185 1 C s
72 3.261340 3 C s 11 2.306001 1 C px
68 -2.008970 3 C s 43 1.410525 2 C s
45 1.416229 2 C py 44 -1.187241 2 C px
Vector 66 Occ=0.000000D+00 E= 9.883555D-01
MO Center= -3.1D-02, 4.4D-01, -5.9D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.568368 1 C s 10 1.766195 1 C s
39 -1.677561 2 C s 99 1.218617 5 H s
27 -1.171401 1 C dyy 6 -1.128737 1 C s
43 -1.077787 2 C s 42 -1.013789 2 C pz
28 -1.007257 1 C dyz 127 0.933414 7 H pz
Vector 67 Occ=0.000000D+00 E= 1.012746D+00
MO Center= 8.0D-01, -7.0D-01, 1.2D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.669903 1 C s 39 -2.477407 2 C s
72 1.510454 3 C s 71 1.398270 3 C pz
40 1.350415 2 C px 137 -1.225744 8 H pz
42 -1.210877 2 C pz 14 -0.995215 1 C s
13 0.917521 1 C pz 69 -0.755787 3 C px
Vector 68 Occ=0.000000D+00 E= 1.050058D+00
MO Center= -4.7D-02, 1.2D-02, 5.3D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 8.482762 2 C s 41 -4.463149 2 C py
43 -4.216165 2 C s 10 -3.874479 1 C s
72 3.840782 3 C s 68 -2.958015 3 C s
35 -2.881060 2 C s 58 -1.855517 2 C dzz
12 1.659452 1 C py 27 1.608026 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.092822D+00
MO Center= -7.9D-01, 8.2D-02, -2.9D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.151624 2 C s 72 -5.771031 3 C s
14 -5.190328 1 C s 68 -3.913694 3 C s
45 -3.340421 2 C py 12 -2.882289 1 C py
16 2.017614 1 C py 35 1.893580 2 C s
109 -1.852466 6 H s 39 -1.838566 2 C s
Vector 70 Occ=0.000000D+00 E= 1.105565D+00
MO Center= -1.9D-01, -6.3D-02, 4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.204498 1 C s 39 -4.003745 2 C s
35 1.987905 2 C s 13 1.861305 1 C pz
68 -1.844150 3 C s 40 1.795961 2 C px
43 1.555332 2 C s 99 -1.556415 5 H s
86 1.486589 3 C dyz 6 -1.304933 1 C s
Vector 71 Occ=0.000000D+00 E= 1.139633D+00
MO Center= 1.7D-02, -2.4D-01, 9.1D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.389351 1 C s 40 -2.992221 2 C px
70 3.007046 3 C py 41 2.827259 2 C py
43 -2.484943 2 C s 68 2.435670 3 C s
44 2.114728 2 C px 10 -1.867352 1 C s
12 -1.767193 1 C py 35 -1.647800 2 C s
Vector 72 Occ=0.000000D+00 E= 1.159122D+00
MO Center= -6.1D-01, 1.8D-01, 2.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.110401 2 C s 14 -4.368993 1 C s
13 -3.204498 1 C pz 72 -2.726627 3 C s
68 -2.360947 3 C s 12 2.332183 1 C py
41 -2.167473 2 C py 44 -1.881078 2 C px
89 -1.721898 4 H s 109 1.644074 6 H s
Vector 73 Occ=0.000000D+00 E= 1.185450D+00
MO Center= -8.1D-01, 1.5D-01, -1.3D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.083815 1 C s 43 -5.516610 2 C s
72 5.058380 3 C s 11 4.164152 1 C px
35 -2.727923 2 C s 56 -2.378489 2 C dyy
64 2.027977 3 C s 14 1.973590 1 C s
53 -1.709782 2 C dxx 6 -1.658775 1 C s
Vector 74 Occ=0.000000D+00 E= 1.199749D+00
MO Center= -2.4D-01, 1.2D-01, -1.4D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.092989 3 C s 10 3.768595 1 C s
64 -3.036963 3 C s 39 -2.929942 2 C s
82 -2.256794 3 C dxx 12 -2.117539 1 C py
87 -1.903717 3 C dzz 40 1.676533 2 C px
45 1.604227 2 C py 120 -1.611253 7 H s
Vector 75 Occ=0.000000D+00 E= 1.219637D+00
MO Center= 1.5D-02, 6.3D-02, -8.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.871639 3 C s 43 -3.067333 2 C s
39 -2.690878 2 C s 69 -2.550023 3 C px
64 -2.423743 3 C s 41 1.838806 2 C py
72 1.773383 3 C s 87 -1.640095 3 C dzz
85 -1.598828 3 C dyy 89 -1.570648 4 H s
Vector 76 Occ=0.000000D+00 E= 1.277786D+00
MO Center= 4.1D-01, 5.1D-02, 8.7D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.745954 3 C s 72 -2.346212 3 C s
64 -2.312514 3 C s 10 -1.972967 1 C s
85 -1.943686 3 C dyy 82 -1.647602 3 C dxx
41 1.491308 2 C py 87 -1.467786 3 C dzz
130 -1.455153 8 H s 69 -1.412445 3 C px
Vector 77 Occ=0.000000D+00 E= 1.302129D+00
MO Center= -5.6D-02, -5.7D-02, -2.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.765131 3 C s 10 -9.238874 1 C s
72 -8.464570 3 C s 43 6.211598 2 C s
40 -5.126755 2 C px 39 -4.516300 2 C s
70 3.855600 3 C py 11 -3.777443 1 C px
41 3.167009 2 C py 29 2.465109 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.311854D+00
MO Center= -3.8D-01, 6.2D-01, -3.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.023268 1 C s 40 6.215918 2 C px
68 -4.715030 3 C s 72 4.233155 3 C s
43 -2.932349 2 C s 70 -1.987541 3 C py
41 -1.879175 2 C py 44 -1.586404 2 C px
39 -1.541437 2 C s 27 -1.492623 1 C dyy
Vector 79 Occ=0.000000D+00 E= 1.382131D+00
MO Center= -3.6D-01, 2.5D-01, 7.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.428568 2 C s 43 -8.510529 2 C s
72 6.533606 3 C s 68 -2.853717 3 C s
41 -2.750249 2 C py 69 2.067930 3 C px
57 -1.968102 2 C dyz 45 1.903244 2 C py
100 1.781047 5 H s 70 -1.695530 3 C py
Vector 80 Occ=0.000000D+00 E= 1.388162D+00
MO Center= -1.7D-01, 2.3D-01, -2.7D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.769603 2 C s 43 -13.349335 2 C s
72 9.959915 3 C s 68 -8.722899 3 C s
35 -3.572098 2 C s 41 -3.588488 2 C py
58 -3.147775 2 C dzz 56 -2.700545 2 C dyy
24 -2.489449 1 C dxx 11 -2.409393 1 C px
Vector 81 Occ=0.000000D+00 E= 1.410571D+00
MO Center= -5.2D-01, 1.1D-01, -2.5D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.867788 3 C s 43 -6.971640 2 C s
45 2.673557 2 C py 13 2.412286 1 C pz
109 -2.395197 6 H s 74 2.373550 3 C py
44 -2.261166 2 C px 27 2.123131 1 C dyy
39 1.947790 2 C s 41 -1.917537 2 C py
Vector 82 Occ=0.000000D+00 E= 1.418994D+00
MO Center= 4.6D-01, 5.5D-02, -7.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.840301 3 C s 10 -4.071596 1 C s
70 2.514719 3 C py 83 -2.160233 3 C dxy
129 2.110924 8 H s 39 2.031954 2 C s
41 1.911879 2 C py 25 -1.698838 1 C dxy
139 -1.673398 9 H s 140 -1.649529 9 H s
Vector 83 Occ=0.000000D+00 E= 1.442312D+00
MO Center= -6.0D-01, 2.0D-01, -6.8D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.964402 1 C dyz 99 -3.043568 5 H s
41 2.128978 2 C py 109 1.979352 6 H s
57 -1.837390 2 C dyz 12 1.784627 1 C py
44 1.637368 2 C px 101 1.579738 5 H s
120 -1.465418 7 H s 89 1.423075 4 H s
Vector 84 Occ=0.000000D+00 E= 1.447547D+00
MO Center= -4.1D-01, -1.1D-01, 1.7D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.838101 1 C s 39 -7.940718 2 C s
72 -5.507383 3 C s 43 5.209413 2 C s
68 5.076009 3 C s 29 -4.474826 1 C dzz
6 -4.137836 1 C s 24 -3.354648 1 C dxx
89 2.858896 4 H s 44 2.634851 2 C px
Vector 85 Occ=0.000000D+00 E= 1.479526D+00
MO Center= 4.8D-01, -3.7D-01, 3.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.764056 3 C s 10 9.154382 1 C s
72 -7.102486 3 C s 39 -6.992618 2 C s
85 -4.797520 3 C dyy 64 -4.281359 3 C s
35 3.744579 2 C s 6 -3.471483 1 C s
82 -3.105336 3 C dxx 43 3.003216 2 C s
Vector 86 Occ=0.000000D+00 E= 1.509314D+00
MO Center= 6.1D-01, -1.1D+00, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.976764 1 C s 68 7.670321 3 C s
44 5.961462 2 C px 43 -5.479491 2 C s
39 -3.969914 2 C s 130 -3.961753 8 H s
73 -3.081311 3 C px 10 2.853164 1 C s
129 -2.844851 8 H s 121 -2.801998 7 H s
Vector 87 Occ=0.000000D+00 E= 1.518712D+00
MO Center= 3.9D-02, 3.1D-01, -9.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.957222 2 C s 26 3.400414 1 C dxz
89 -2.981807 4 H s 14 2.755396 1 C s
43 -2.696097 2 C s 55 2.430964 2 C dxz
120 -2.279564 7 H s 44 2.142565 2 C px
73 -1.978400 3 C px 45 1.715540 2 C py
Vector 88 Occ=0.000000D+00 E= 1.536492D+00
MO Center= 3.3D-01, 3.4D-01, 9.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.468776 2 C s 14 -9.728004 1 C s
39 -9.752334 2 C s 72 -5.995677 3 C s
44 -4.802839 2 C px 45 -4.705091 2 C py
73 4.493332 3 C px 10 -3.905157 1 C s
120 3.798610 7 H s 68 3.422013 3 C s
Vector 89 Occ=0.000000D+00 E= 1.549573D+00
MO Center= -5.7D-01, -2.2D-01, -5.6D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.412966 1 C s 10 6.618473 1 C s
43 -4.502285 2 C s 110 -2.858805 6 H s
83 -2.475852 3 C dxy 129 2.404342 8 H s
90 -2.271780 4 H s 139 -2.143563 9 H s
11 -1.924769 1 C px 24 -1.841403 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.593269D+00
MO Center= -6.5D-01, 9.9D-02, -9.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.237529 1 C s 6 6.220417 1 C s
72 -5.143647 3 C s 10 -5.031405 1 C s
27 4.344839 1 C dyy 99 -3.697940 5 H s
29 3.491326 1 C dzz 11 -2.618808 1 C px
24 2.570048 1 C dxx 139 2.520089 9 H s
Vector 91 Occ=0.000000D+00 E= 1.709793D+00
MO Center= -2.9D-01, 4.6D-01, -1.3D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.861016 1 C s 54 5.014237 2 C dxy
10 -4.387977 1 C s 25 4.211993 1 C dxy
6 3.578982 1 C s 109 -3.490147 6 H s
43 -3.327041 2 C s 27 3.059184 1 C dyy
39 2.974907 2 C s 56 -2.845600 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.866550D+00
MO Center= 1.9D-01, -9.7D-04, -1.2D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.827797 7 H s 56 -7.110737 2 C dyy
82 6.478834 3 C dxx 139 -6.306256 9 H s
10 -5.797975 1 C s 54 -5.724152 2 C dxy
35 -3.920800 2 C s 72 -3.285239 3 C s
64 2.707906 3 C s 39 2.616009 2 C s
Vector 93 Occ=0.000000D+00 E= 1.989059D+00
MO Center= 4.1D-01, -3.8D-02, 3.1D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 6.618576 2 C dxx 64 -6.582190 3 C s
129 6.349373 8 H s 6 -5.954272 1 C s
85 -5.897971 3 C dyy 10 5.843727 1 C s
14 -5.867070 1 C s 43 5.789017 2 C s
82 -5.523529 3 C dxx 35 4.877951 2 C s
Vector 94 Occ=0.000000D+00 E= 2.599698D+00
MO Center= -9.0D-01, 4.7D-01, -6.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.712121 2 C s 72 -3.988980 3 C s
99 -3.097513 5 H s 89 1.727521 4 H s
45 -1.366595 2 C py 39 -1.272927 2 C s
13 1.216744 1 C pz 12 1.130335 1 C py
14 -1.134659 1 C s 98 1.125086 5 H s
Vector 95 Occ=0.000000D+00 E= 2.666795D+00
MO Center= -1.0D+00, -1.3D-01, -8.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.570679 2 C s 68 -3.501082 3 C s
109 3.428898 6 H s 10 -2.534816 1 C s
139 -2.518042 9 H s 82 2.256131 3 C dxx
43 -2.134650 2 C s 89 -2.125789 4 H s
35 -2.051222 2 C s 56 -2.011476 2 C dyy
Vector 96 Occ=0.000000D+00 E= 2.749932D+00
MO Center= 6.0D-01, -1.4D-01, 7.3D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.726869 7 H s 129 -3.732905 8 H s
39 2.670677 2 C s 35 -2.441450 2 C s
56 -2.283607 2 C dyy 64 1.988459 3 C s
10 -1.955183 1 C s 41 -1.651907 2 C py
68 -1.551437 3 C s 70 -1.379760 3 C py
Vector 97 Occ=0.000000D+00 E= 2.764986D+00
MO Center= 3.4D-01, 7.1D-02, 6.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.621808 5 H s 43 -1.289778 2 C s
38 -1.122110 2 C pz 67 -0.981881 3 C pz
72 0.958237 3 C s 89 -0.918541 4 H s
34 0.907875 2 C pz 14 0.872685 1 C s
68 0.813464 3 C s 26 0.796482 1 C dxz
Vector 98 Occ=0.000000D+00 E= 2.814755D+00
MO Center= 6.6D-01, -1.6D-01, -9.7D-04, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.837356 3 C s 139 3.827158 9 H s
43 -3.222882 2 C s 14 -2.947796 1 C s
68 -2.654335 3 C s 45 2.524839 2 C py
129 2.534347 8 H s 89 -2.220422 4 H s
39 2.142894 2 C s 119 2.112131 7 H s
Vector 99 Occ=0.000000D+00 E= 2.894160D+00
MO Center= 6.8D-01, -3.3D-01, 1.1D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.255538 2 C pz 67 -1.212186 3 C pz
43 1.192800 2 C s 72 -1.178643 3 C s
109 -1.016604 6 H s 63 0.876213 3 C pz
34 -0.850711 2 C pz 139 -0.786660 9 H s
86 -0.742039 3 C dyz 14 -0.685587 1 C s
Vector 100 Occ=0.000000D+00 E= 2.952668D+00
MO Center= 4.7D-01, -2.4D-01, 4.3D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.628987 9 H s 39 -3.241478 2 C s
69 -2.945958 3 C px 6 -2.841308 1 C s
109 2.705719 6 H s 119 -2.426876 7 H s
35 2.288141 2 C s 89 2.192676 4 H s
53 2.142552 2 C dxx 41 2.024011 2 C py
Vector 101 Occ=0.000000D+00 E= 3.030345D+00
MO Center= -4.6D-01, 8.6D-02, -5.8D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.023892 1 C s 43 -4.449957 2 C s
129 4.076633 8 H s 99 3.807174 5 H s
64 -3.737439 3 C s 89 3.643082 4 H s
6 -3.572464 1 C s 109 3.010381 6 H s
85 -2.696101 3 C dyy 82 -2.646950 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.107701D+00
MO Center= -8.2D-02, 1.0D-01, 4.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.651485 5 H s 12 -1.396692 1 C py
109 -1.379949 6 H s 10 -1.062573 1 C s
51 0.927620 2 C dyz 119 0.850412 7 H s
54 -0.831412 2 C dxy 35 -0.823154 2 C s
139 -0.809274 9 H s 78 0.767688 3 C dxz
Vector 103 Occ=0.000000D+00 E= 3.153229D+00
MO Center= -5.1D-01, 1.4D-01, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.582118 4 H s 10 -2.018022 1 C s
13 1.442623 1 C pz 53 -1.329981 2 C dxx
119 1.331373 7 H s 26 -1.038634 1 C dxz
109 -1.036132 6 H s 72 -1.019060 3 C s
35 -1.009103 2 C s 40 -0.955137 2 C px
Vector 104 Occ=0.000000D+00 E= 3.160492D+00
MO Center= 5.1D-01, -3.3D-01, 6.2D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.641411 1 C s 40 1.766313 2 C px
119 -1.450384 7 H s 70 -1.313256 3 C py
39 -1.246326 2 C s 35 1.197893 2 C s
80 -1.066629 3 C dyz 85 -1.062367 3 C dyy
53 1.026335 2 C dxx 14 -0.990307 1 C s
Vector 105 Occ=0.000000D+00 E= 3.169752D+00
MO Center= 5.1D-01, -3.7D-01, 9.7D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.328170 2 C s 72 -1.813367 3 C s
64 1.648260 3 C s 82 1.650609 3 C dxx
139 -1.509783 9 H s 10 1.331872 1 C s
68 -1.320141 3 C s 39 -1.223083 2 C s
54 1.010605 2 C dxy 89 -1.002391 4 H s
Vector 106 Occ=0.000000D+00 E= 3.198156D+00
MO Center= 1.0D-02, 8.1D-02, -4.8D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.148284 1 C s 119 -2.373571 7 H s
40 2.311670 2 C px 68 2.166282 3 C s
41 1.662787 2 C py 69 -1.626478 3 C px
99 -1.556633 5 H s 64 -1.524587 3 C s
85 -1.231313 3 C dyy 53 1.112587 2 C dxx
Vector 107 Occ=0.000000D+00 E= 3.234147D+00
MO Center= -5.4D-01, 6.8D-02, 1.6D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.638475 3 C s 43 -1.919789 2 C s
109 1.925657 6 H s 25 -1.756062 1 C dxy
14 1.687273 1 C s 41 1.263801 2 C py
39 -1.143431 2 C s 72 1.117947 3 C s
45 1.044489 2 C py 69 -1.039689 3 C px
Vector 108 Occ=0.000000D+00 E= 3.255302D+00
MO Center= 8.6D-02, -3.7D-02, -2.7D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.400906 3 C s 40 1.766818 2 C px
10 1.588105 1 C s 69 -1.499063 3 C px
41 1.456692 2 C py 83 -1.366355 3 C dxy
119 -1.243386 7 H s 43 -1.147056 2 C s
26 1.107937 1 C dxz 85 -0.893249 3 C dyy
Vector 109 Occ=0.000000D+00 E= 3.384782D+00
MO Center= 4.6D-01, 1.2D-01, 3.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.647416 1 C s 40 3.541203 2 C px
39 -2.934853 2 C s 72 2.512418 3 C s
85 -1.809456 3 C dyy 11 1.755196 1 C px
45 1.696805 2 C py 129 1.648996 8 H s
53 1.599306 2 C dxx 120 -1.602018 7 H s
Vector 110 Occ=0.000000D+00 E= 3.408464D+00
MO Center= -1.5D-01, -1.4D-02, -8.0D-04, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 5.518668 1 C s 72 4.312696 3 C s
40 3.289193 2 C px 43 -3.286046 2 C s
68 -2.281811 3 C s 11 2.230159 1 C px
6 -1.581654 1 C s 27 -1.547732 1 C dyy
45 1.438333 2 C py 70 -1.375005 3 C py
Vector 111 Occ=0.000000D+00 E= 3.435013D+00
MO Center= 4.9D-03, 1.0D-01, -1.7D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.049419 3 C s 72 -3.818202 3 C s
43 2.521698 2 C s 44 2.263302 2 C px
99 -2.271642 5 H s 10 -2.120761 1 C s
41 2.082073 2 C py 6 1.877371 1 C s
39 -1.768050 2 C s 11 -1.653309 1 C px
Vector 112 Occ=0.000000D+00 E= 3.482989D+00
MO Center= 9.1D-02, -2.3D-01, 4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.015988 9 H s 64 -1.934130 3 C s
65 -1.813024 3 C px 82 -1.685888 3 C dxx
145 -1.649286 9 H px 25 1.351995 1 C dxy
39 1.085257 2 C s 41 -1.049867 2 C py
85 -0.953311 3 C dyy 129 0.924712 8 H s
Vector 113 Occ=0.000000D+00 E= 3.524027D+00
MO Center= -3.2D-01, 1.7D-01, -2.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.089489 6 H s 99 2.040242 5 H s
129 -1.948415 8 H s 13 -1.876941 1 C pz
64 1.726507 3 C s 27 -1.610785 1 C dyy
43 1.468307 2 C s 55 -1.467603 2 C dxz
72 -1.450971 3 C s 6 -1.391439 1 C s
Vector 114 Occ=0.000000D+00 E= 3.552158D+00
MO Center= -3.6D-01, 1.3D-01, -8.3D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.346890 6 H s 64 2.008907 3 C s
129 -1.951734 8 H s 68 -1.760520 3 C s
26 1.560456 1 C dxz 9 -1.547053 1 C pz
8 1.420643 1 C py 12 1.353189 1 C py
139 -1.320552 9 H s 85 1.282378 3 C dyy
Vector 115 Occ=0.000000D+00 E= 3.594395D+00
MO Center= -3.3D-01, 6.3D-02, -6.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.089621 4 H s 39 2.440568 2 C s
9 2.302811 1 C pz 43 -2.205591 2 C s
99 -2.059986 5 H s 129 -1.835329 8 H s
66 -1.633972 3 C py 28 1.606792 1 C dyz
13 1.583291 1 C pz 83 1.329474 3 C dxy
Vector 116 Occ=0.000000D+00 E= 3.614366D+00
MO Center= -3.9D-01, 2.0D-01, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.094106 2 C s 99 2.626803 5 H s
8 -2.212305 1 C py 109 -2.045918 6 H s
53 2.017102 2 C dxx 119 -1.991864 7 H s
12 -1.964115 1 C py 28 -1.902493 1 C dyz
14 1.879818 1 C s 43 -1.863097 2 C s
Vector 117 Occ=0.000000D+00 E= 3.663897D+00
MO Center= -5.6D-02, -1.9D-02, -1.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.388446 8 H s 64 4.254409 3 C s
43 3.675203 2 C s 85 3.503293 3 C dyy
39 -3.466813 2 C s 53 -3.222500 2 C dxx
139 -2.964957 9 H s 14 -2.935369 1 C s
82 2.816738 3 C dxx 119 2.407047 7 H s
Vector 118 Occ=0.000000D+00 E= 3.679972D+00
MO Center= 4.0D-01, -9.5D-02, 4.3D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.437766 2 C s 43 -1.994119 2 C s
109 1.865423 6 H s 64 -1.825998 3 C s
72 1.477119 3 C s 82 -1.477834 3 C dxx
139 1.415933 9 H s 57 -1.385484 2 C dyz
85 -1.254648 3 C dyy 41 -1.218795 2 C py
Vector 119 Occ=0.000000D+00 E= 3.745748D+00
MO Center= -2.9D-01, 1.9D-01, 2.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.655766 2 C dxy 119 -2.544447 7 H s
37 2.149374 2 C py 83 -2.075585 3 C dxy
25 1.838684 1 C dxy 72 -1.563508 3 C s
66 1.408888 3 C py 28 1.257965 1 C dyz
12 1.221903 1 C py 129 1.075661 8 H s
Vector 120 Occ=0.000000D+00 E= 3.782220D+00
MO Center= -4.2D-02, -2.7D-02, 2.3D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.961534 1 C s 83 -2.678013 3 C dxy
68 2.661921 3 C s 44 2.481287 2 C px
54 2.436070 2 C dxy 41 2.418797 2 C py
139 2.351379 9 H s 129 2.000176 8 H s
70 1.863819 3 C py 72 -1.858481 3 C s
Vector 121 Occ=0.000000D+00 E= 3.817194D+00
MO Center= -5.3D-01, 1.3D-01, -1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.668133 7 H s 56 -3.146622 2 C dyy
43 -2.433581 2 C s 54 -2.018496 2 C dxy
129 1.931215 8 H s 35 -1.874738 2 C s
39 1.782973 2 C s 72 1.679665 3 C s
6 -1.498958 1 C s 37 -1.419730 2 C py
Vector 122 Occ=0.000000D+00 E= 3.831324D+00
MO Center= -1.1D-01, -1.5D-01, 3.0D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.097208 9 H s 82 -3.567107 3 C dxx
119 -2.930198 7 H s 56 2.257884 2 C dyy
54 2.217880 2 C dxy 65 -2.183271 3 C px
64 -1.542038 3 C s 145 -1.471355 9 H px
37 1.065155 2 C py 68 1.035494 3 C s
Vector 123 Occ=0.000000D+00 E= 3.936514D+00
MO Center= 9.8D-01, -2.6D-01, 1.2D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.214749 2 C s 72 -0.915913 3 C s
14 -0.747257 1 C s 55 0.718010 2 C dxz
124 0.682639 7 H pz 134 0.659851 8 H pz
144 0.642962 9 H pz 127 -0.579332 7 H pz
137 -0.572182 8 H pz 86 -0.525806 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.957211D+00
MO Center= -7.3D-01, 2.7D-01, -3.1D-01, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.521177 3 C s 72 1.113071 3 C s
43 -0.939817 2 C s 39 -0.895099 2 C s
6 0.833655 1 C s 29 0.837353 1 C dzz
89 -0.834271 4 H s 56 0.767436 2 C dyy
92 -0.725742 4 H px 10 -0.713225 1 C s
Vector 125 Occ=0.000000D+00 E= 3.979695D+00
MO Center= 5.1D-01, -5.1D-01, 1.1D-01, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.998275 2 C s 14 -1.606425 1 C s
10 -1.038301 1 C s 53 -0.821099 2 C dxx
143 -0.756678 9 H py 56 0.708237 2 C dyy
110 0.619121 6 H s 129 -0.614508 8 H s
12 0.532192 1 C py 146 0.523852 9 H py
Vector 126 Occ=0.000000D+00 E= 3.997092D+00
MO Center= 1.2D+00, -4.5D-01, 1.0D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.907995 3 C dxz 78 0.871882 3 C dxz
144 -0.870162 9 H pz 147 0.793288 9 H pz
14 -0.704703 1 C s 68 -0.558958 3 C s
57 0.512184 2 C dyz 43 0.465451 2 C s
82 0.417401 3 C dxx 127 -0.409975 7 H pz
Vector 127 Occ=0.000000D+00 E= 4.008957D+00
MO Center= 1.7D-01, -7.1D-02, 6.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 1.813416 3 C s 43 -1.157648 2 C s
45 0.899422 2 C py 68 -0.825687 3 C s
40 0.749116 2 C px 134 0.673656 8 H pz
10 0.657651 1 C s 39 0.658523 2 C s
124 -0.655373 7 H pz 54 -0.564915 2 C dxy
Vector 128 Occ=0.000000D+00 E= 4.031693D+00
MO Center= -4.2D-01, 3.3D-01, 5.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.998593 3 C s 43 -3.300499 2 C s
45 1.968574 2 C py 54 -1.826764 2 C dxy
40 1.542898 2 C px 10 1.423621 1 C s
39 1.127010 2 C s 82 1.126600 3 C dxx
73 -1.074404 3 C px 8 -0.948865 1 C py
Vector 129 Occ=0.000000D+00 E= 4.052581D+00
MO Center= -5.8D-01, 1.7D-01, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.606526 1 C s 39 -2.905072 2 C s
72 -2.403760 3 C s 68 1.631417 3 C s
119 1.484070 7 H s 129 -1.470187 8 H s
54 -1.374758 2 C dxy 109 -1.310762 6 H s
36 -1.296775 2 C px 139 -1.230229 9 H s
Vector 130 Occ=0.000000D+00 E= 4.115289D+00
MO Center= -1.4D+00, 3.3D-01, 1.8D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.008849 1 C pz 43 -0.782842 2 C s
14 0.711894 1 C s 114 0.694613 6 H pz
117 -0.672084 6 H pz 72 0.615618 3 C s
104 0.605015 5 H pz 107 -0.606390 5 H pz
20 0.601582 1 C dxz 26 -0.587891 1 C dxz
Vector 131 Occ=0.000000D+00 E= 4.135098D+00
MO Center= -1.2D+00, 4.2D-01, -5.1D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.246116 1 C py 72 -1.180620 3 C s
43 1.064992 2 C s 93 0.930643 4 H py
96 -0.929874 4 H py 28 -0.813343 1 C dyz
64 -0.660546 3 C s 85 -0.632662 3 C dyy
22 0.614423 1 C dyz 54 -0.573442 2 C dxy
Vector 132 Occ=0.000000D+00 E= 4.155033D+00
MO Center= 1.6D-01, -5.4D-02, 7.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.713949 2 C s 119 3.215761 7 H s
10 -3.154623 1 C s 56 -2.840767 2 C dyy
14 2.332641 1 C s 35 -2.239357 2 C s
43 -2.182184 2 C s 40 -1.889103 2 C px
54 -1.808058 2 C dxy 82 1.757760 3 C dxx
Vector 133 Occ=0.000000D+00 E= 4.193249D+00
MO Center= -1.4D-01, -2.9D-01, -1.3D-03, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.758050 3 C s 39 -2.454928 2 C s
72 -2.101089 3 C s 10 -1.951296 1 C s
43 1.814392 2 C s 70 1.535471 3 C py
56 1.358915 2 C dyy 40 -1.319677 2 C px
64 -1.307682 3 C s 41 1.250155 2 C py
Vector 134 Occ=0.000000D+00 E= 4.244985D+00
MO Center= 3.6D-02, 5.5D-01, -5.9D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 5.019090 3 C s 39 -4.234542 2 C s
41 2.398200 2 C py 72 -2.322979 3 C s
53 2.182009 2 C dxx 85 -1.998601 3 C dyy
43 1.887590 2 C s 64 -1.827136 3 C s
70 1.609609 3 C py 35 1.533354 2 C s
Vector 135 Occ=0.000000D+00 E= 4.439069D+00
MO Center= 1.6D-02, 3.6D-02, -1.5D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.280165 2 C s 14 3.044413 1 C s
139 2.753533 9 H s 43 -2.352933 2 C s
68 -2.356385 3 C s 119 -2.082212 7 H s
82 -2.069469 3 C dxx 129 1.763040 8 H s
54 1.358934 2 C dxy 64 -1.259130 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642255D+00
MO Center= 7.3D-01, -3.5D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.260321 1 C s 43 -3.790350 2 C s
129 -2.416424 8 H s 68 2.014234 3 C s
53 -1.978256 2 C dxx 85 1.982702 3 C dyy
44 1.893033 2 C px 35 -1.872960 2 C s
139 -1.787965 9 H s 6 1.647862 1 C s
Vector 137 Occ=0.000000D+00 E= 4.909635D+00
MO Center= 6.2D-02, 3.5D-01, -5.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -2.137149 2 C dxx 6 2.109546 1 C s
10 -1.847757 1 C s 139 -1.849271 9 H s
7 1.665943 1 C px 24 1.671478 1 C dxx
36 1.493558 2 C px 64 1.386288 3 C s
82 1.389110 3 C dxx 29 1.294931 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.059192D+00
MO Center= -1.2D+00, 5.3D-01, -2.2D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.960604 2 C s 72 -1.748759 3 C s
9 1.210846 1 C pz 99 -0.904441 5 H s
22 0.810070 1 C dyz 94 0.803186 4 H pz
89 0.790960 4 H s 45 -0.766933 2 C py
20 -0.706315 1 C dxz 73 0.706460 3 C px
Vector 139 Occ=0.000000D+00 E= 5.064558D+00
MO Center= 3.3D-02, -5.4D-01, 2.1D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.821991 2 C px 14 1.618050 1 C s
73 -1.099184 3 C px 66 1.058038 3 C py
74 -1.062686 3 C py 130 -1.027952 8 H s
140 0.889860 9 H s 131 -0.760287 8 H s
72 -0.748972 3 C s 77 -0.735743 3 C dxy
Vector 140 Occ=0.000000D+00 E= 5.174583D+00
MO Center= -3.7D-01, -1.3D-01, 5.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.246739 2 C dxy 43 -2.828022 2 C s
119 -2.573401 7 H s 37 2.159864 2 C py
72 2.158025 3 C s 66 2.120365 3 C py
139 1.757700 9 H s 83 -1.349851 3 C dxy
8 1.287922 1 C py 39 1.287530 2 C s
Vector 141 Occ=0.000000D+00 E= 5.200870D+00
MO Center= 4.8D-01, 3.3D-05, 8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.073194 2 C dyy 35 1.706409 2 C s
65 1.528777 3 C px 37 -1.469649 2 C py
83 1.449954 3 C dxy 64 -1.339745 3 C s
82 -1.291244 3 C dxx 66 -1.184565 3 C py
48 -1.162328 2 C dxy 45 0.995383 2 C py
Vector 142 Occ=0.000000D+00 E= 8.653121D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 5.363097 3 C s 43 -4.839354 2 C s
39 4.684628 2 C s 35 4.457840 2 C s
68 3.467942 3 C s 14 2.741852 1 C s
76 -2.289408 3 C dxx 79 -2.260722 3 C dyy
81 -2.265600 3 C dzz 47 -2.225343 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811063D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 8.0D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.057722 1 C s 6 6.647193 1 C s
21 -3.161884 1 C dyy 23 -3.170970 1 C dzz
18 -3.128829 1 C dxx 27 -2.503879 1 C dyy
29 -2.406952 1 C dzz 24 -2.394188 1 C dxx
43 -2.222242 2 C s 2 -1.794325 1 C s
Vector 144 Occ=0.000000D+00 E= 8.949236D+00
MO Center= 6.2D-01, -1.6D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.768578 2 C s 68 -5.912738 3 C s
35 4.393089 2 C s 64 -4.274749 3 C s
72 3.552131 3 C s 43 -3.532139 2 C s
50 -2.311639 2 C dyy 52 -2.301197 2 C dzz
10 -2.274811 1 C s 47 -2.267606 2 C dxx
Vector 145 Occ=0.000000D+00 E= 3.464229D+01
MO Center= 6.7D-01, -2.5D-01, 8.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.631212 2 C s 64 -5.038580 3 C s
39 -4.990141 2 C s 68 -4.705503 3 C s
35 -3.456858 2 C s 60 3.307401 3 C s
14 -3.260251 1 C s 31 2.844300 2 C s
53 2.013327 2 C dxx 56 1.996260 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531353D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.6D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.586721 1 C s 6 5.737327 1 C s
2 -4.414113 1 C s 39 -3.181460 2 C s
27 -2.783453 1 C dyy 23 -2.709879 1 C dzz
21 -2.690104 1 C dyy 18 -2.651122 1 C dxx
24 -2.629009 1 C dxx 29 -2.590213 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561246D+01
MO Center= 6.2D-01, -1.4D-01, 7.1D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.974899 2 C s 68 -6.798350 3 C s
43 -5.192602 2 C s 72 4.693514 3 C s
35 4.178717 2 C s 64 -3.715632 3 C s
31 -3.374798 2 C s 60 3.040828 3 C s
53 -2.467423 2 C dxx 58 -2.289601 2 C dzz
center of mass
--------------
x = 0.05161384 y = -0.00378054 z = 0.00501504
moments of inertia (a.u.)
------------------
69.573329811884 59.732546494372 -19.377546870461
59.732546494372 165.175358750588 9.914049042193
-19.377546870461 9.914049042193 218.378733272365
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137901 -0.068951 -0.068951 0.000000
1 0 1 0 0.087509 0.043754 0.043754 0.000000
1 0 0 1 -0.026765 -0.013382 -0.013382 -0.000000
2 2 0 0 -14.592143 -58.011272 -58.011272 101.430401
2 1 1 0 0.032173 17.854329 17.854329 -35.676485
2 1 0 1 0.203900 -5.979236 -5.979236 12.162371
2 0 2 0 -14.242659 -28.891336 -28.891336 43.540013
2 0 1 1 -0.147485 3.053470 3.053470 -6.254424
2 0 0 2 -16.374623 -11.770153 -11.770153 7.165683
Task times cpu: 17.4s wall: 17.6s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17390313 0.38063213 -0.14386738
2 C 6.0000 0.31650188 0.35067113 0.00533463
3 C 6.0000 1.05034788 -0.74547188 0.15693563
4 H 1.0000 -1.46397813 0.60834013 -1.17210738
5 H 1.0000 -1.61153713 1.16068413 0.48450063
6 H 1.0000 -1.62323813 -0.57186388 0.13601663
7 H 1.0000 0.81597888 1.31484913 -0.00548238
8 H 1.0000 0.60056488 -1.73085588 0.17623663
9 H 1.0000 2.12452988 -0.69614188 0.27041863
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8619904457
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 -0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22834
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62068
18 Bend 4 1 6 108.32886
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -106.58217
24 Torsion 3 2 1 5 134.99783
25 Torsion 3 2 1 6 14.48323
26 Torsion 4 1 2 7 73.97586
27 Torsion 5 1 2 7 -44.44414
28 Torsion 6 1 2 7 -164.95874
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17390313 0.38063213 -0.14386738
C 0.31650188 0.35067113 0.00533463
C 1.05034788 -0.74547188 0.15693563
H -1.46397813 0.60834013 -1.17210738
H -1.61153713 1.16068413 0.48450063
H -1.62323813 -0.57186388 0.13601663
H 0.81597888 1.31484913 -0.00548238
H 0.60056488 -1.73085588 0.17623663
H 2.12452988 -0.69614188 0.27041863
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06565 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1227.0
Time prior to 1st pass: 1227.0
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9511034915 -1.89D+02 3.99D-04 8.12D-03 1231.2
d= 0,ls=0.0,diis 2 -117.9526090270 -1.51D-03 5.67D-05 5.39D-05 1235.4
d= 0,ls=0.0,diis 3 -117.9526244337 -1.54D-05 1.43D-05 1.97D-06 1239.8
d= 0,ls=0.0,diis 4 -117.9526242374 1.96D-07 6.24D-06 3.76D-06 1244.1
Total DFT energy = -117.952624237414
One electron energy = -297.139446037311
Coulomb energy = 126.833599082184
Exchange-Corr. energy = -18.508767728024
Nuclear repulsion energy = 70.861990445737
Numeric. integr. density = 24.000004814369
Total iterative time = 17.1s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017913D+01
MO Center= 3.2D-01, 3.5D-01, 5.4D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564833 2 C s 31 0.452878 2 C s
39 0.068579 2 C s 43 -0.054804 2 C s
72 0.032715 3 C s 35 0.029920 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016955D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452968 1 C s
10 0.058673 1 C s 6 0.035659 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016303D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564851 3 C s 60 0.452961 3 C s
68 0.057893 3 C s 64 0.036814 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910485D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343948 2 C s 64 0.256352 3 C s
6 0.252966 1 C s 39 0.139042 2 C s
31 -0.128664 2 C s 68 0.098261 3 C s
60 -0.096659 3 C s 2 -0.093485 1 C s
30 -0.086647 2 C s 10 0.080245 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898445D-01
MO Center= -2.6D-01, 1.2D-02, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341751 1 C s 64 -0.307173 3 C s
10 0.149124 1 C s 2 -0.126103 1 C s
68 -0.117978 3 C s 36 -0.111845 2 C px
60 0.110468 3 C s 1 -0.084134 1 C s
99 0.084446 5 H s 89 0.081451 4 H s
Vector 6 Occ=2.000000D+00 E=-5.577960D-01
MO Center= 3.8D-01, -8.0D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300967 2 C s 64 -0.232649 3 C s
119 0.140115 7 H s 39 0.132824 2 C s
6 -0.129937 1 C s 129 -0.116619 8 H s
66 0.115013 3 C py 118 0.114496 7 H s
68 -0.110416 3 C s 31 -0.101692 2 C s
Vector 7 Occ=2.000000D+00 E=-4.715833D-01
MO Center= 4.6D-01, -5.8D-02, 7.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204579 3 C px 139 0.172132 9 H s
37 0.159157 2 C py 61 0.151146 3 C px
8 0.125782 1 C py 138 0.125220 9 H s
119 0.122061 7 H s 33 0.117681 2 C py
69 0.097881 3 C px 99 0.092990 5 H s
Vector 8 Occ=2.000000D+00 E=-4.270017D-01
MO Center= 1.6D-02, -3.8D-01, 4.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225124 3 C py 129 -0.182123 8 H s
36 0.175014 2 C px 62 0.165535 3 C py
7 -0.158973 1 C px 109 0.128798 6 H s
128 -0.125230 8 H s 32 0.122753 2 C px
37 -0.121074 2 C py 70 0.116769 3 C py
Vector 9 Occ=2.000000D+00 E=-4.173498D-01
MO Center= -1.1D+00, 4.9D-01, -2.9D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275645 1 C pz 89 -0.216736 4 H s
5 0.196648 1 C pz 13 0.166061 1 C pz
99 0.158779 5 H s 88 -0.152698 4 H s
98 0.111113 5 H s 38 0.107474 2 C pz
90 -0.095600 4 H s 100 0.074678 5 H s
Vector 10 Occ=2.000000D+00 E=-3.766968D-01
MO Center= -5.6D-01, 1.6D-01, 4.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226300 1 C py 109 -0.171529 6 H s
99 0.165693 5 H s 4 0.162863 1 C py
65 -0.153309 3 C px 12 0.150264 1 C py
37 -0.131114 2 C py 98 0.118602 5 H s
108 -0.117914 6 H s 139 -0.117890 9 H s
Vector 11 Occ=2.000000D+00 E=-3.498899D-01
MO Center= 3.4D-01, -5.1D-02, 4.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.177047 1 C px 119 -0.177537 7 H s
36 -0.170410 2 C px 129 -0.145597 8 H s
139 0.137633 9 H s 118 -0.130898 7 H s
37 -0.127892 2 C py 3 0.122434 1 C px
65 0.121694 3 C px 32 -0.116976 2 C px
Vector 12 Occ=2.000000D+00 E=-2.629004D-01
MO Center= 5.3D-01, -1.7D-01, 4.3D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274181 3 C pz 38 0.252745 2 C pz
71 0.235279 3 C pz 42 0.210525 2 C pz
63 0.183068 3 C pz 34 0.167400 2 C pz
89 0.104657 4 H s 90 0.091204 4 H s
9 -0.079571 1 C pz 99 -0.078595 5 H s
Vector 13 Occ=0.000000D+00 E=-4.651235D-03
MO Center= -6.1D-01, 5.2D-01, -7.9D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.057970 1 C s 43 -3.690891 2 C s
72 2.484265 3 C s 44 1.808748 2 C px
121 -1.623039 7 H s 45 1.263025 2 C py
101 -1.043476 5 H s 131 -1.047225 8 H s
91 -1.006536 4 H s 111 -0.970353 6 H s
Vector 14 Occ=0.000000D+00 E=-3.786385D-04
MO Center= 5.4D-01, -3.4D-01, 9.7D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.822747 3 C s 75 -0.802952 3 C pz
46 0.767907 2 C pz 91 0.680682 4 H s
43 -0.591150 2 C s 111 -0.452913 6 H s
45 0.424502 2 C py 42 0.418762 2 C pz
71 -0.353929 3 C pz 38 0.272827 2 C pz
Vector 15 Occ=0.000000D+00 E= 1.552764D-02
MO Center= 4.9D-01, 3.5D-01, 6.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.088630 1 C s 121 2.295303 7 H s
72 -1.859257 3 C s 141 1.783816 9 H s
43 -1.668309 2 C s 111 -1.559602 6 H s
45 -0.968557 2 C py 91 -0.772974 4 H s
101 -0.599915 5 H s 73 -0.590719 3 C px
Vector 16 Occ=0.000000D+00 E= 1.735455D-02
MO Center= 4.8D-01, -9.9D-01, 2.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.539352 3 C s 43 -3.926959 2 C s
131 -2.531417 8 H s 101 1.263975 5 H s
141 -1.187529 9 H s 121 1.046261 7 H s
91 0.688914 4 H s 15 0.499367 1 C px
73 -0.426979 3 C px 16 -0.358163 1 C py
Vector 17 Occ=0.000000D+00 E= 3.514927D-02
MO Center= -1.3D+00, 1.2D+00, -8.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.317043 2 C s 72 -4.056849 3 C s
91 -3.889556 4 H s 101 3.013790 5 H s
17 -1.710295 1 C pz 45 -1.417210 2 C py
111 1.101218 6 H s 73 1.085285 3 C px
14 -0.828133 1 C s 46 0.679620 2 C pz
Vector 18 Occ=0.000000D+00 E= 4.508510D-02
MO Center= 7.7D-01, -1.2D-01, 1.5D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 5.771232 9 H s 121 -5.202921 7 H s
131 -4.522539 8 H s 73 -3.725519 3 C px
43 3.157019 2 C s 44 3.032568 2 C px
45 2.708758 2 C py 74 -2.502085 3 C py
101 1.627898 5 H s 91 1.101996 4 H s
Vector 19 Occ=0.000000D+00 E= 5.572339D-02
MO Center= -9.8D-01, -9.2D-01, 3.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.282054 6 H s 131 -3.893252 8 H s
101 -2.774992 5 H s 72 -2.404975 3 C s
141 2.001585 9 H s 16 1.883974 1 C py
43 1.722952 2 C s 44 1.550119 2 C px
74 -1.487188 3 C py 91 -1.288292 4 H s
Vector 20 Occ=0.000000D+00 E= 7.928938D-02
MO Center= -5.5D-01, 1.7D-01, 4.5D-01, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.590030 2 C s 72 -8.676644 3 C s
14 -7.431927 1 C s 121 4.100055 7 H s
45 -3.804216 2 C py 15 -3.242843 1 C px
44 -2.777836 2 C px 91 -2.466991 4 H s
73 2.286388 3 C px 16 2.229173 1 C py
Vector 21 Occ=0.000000D+00 E= 8.779317D-02
MO Center= 5.2D-01, -4.7D-01, 1.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.223511 2 C s 72 -8.244006 3 C s
14 -5.360879 1 C s 45 -3.811630 2 C py
121 2.807735 7 H s 73 2.324268 3 C px
101 -2.287135 5 H s 15 -1.610173 1 C px
16 1.594117 1 C py 44 -1.458988 2 C px
Vector 22 Occ=0.000000D+00 E= 9.092741D-02
MO Center= -4.8D-01, -2.0D-01, -2.7D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.774745 2 C s 72 -9.504279 3 C s
45 -4.591779 2 C py 14 -3.895456 1 C s
17 2.670824 1 C pz 16 2.640441 1 C py
101 -2.412361 5 H s 73 2.246881 3 C px
121 2.225905 7 H s 111 2.174288 6 H s
Vector 23 Occ=0.000000D+00 E= 9.957830D-02
MO Center= -3.8D-01, 1.1D+00, -2.9D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.639061 2 C s 14 -16.757242 1 C s
72 -10.150221 3 C s 73 5.355878 3 C px
44 -5.311955 2 C px 45 -5.133687 2 C py
15 -5.037406 1 C px 121 4.715890 7 H s
141 -4.481117 9 H s 131 3.710050 8 H s
Vector 24 Occ=0.000000D+00 E= 1.128252D-01
MO Center= 4.8D-01, -4.6D-02, 2.2D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.398111 2 C s 14 -11.492619 1 C s
44 -6.295804 2 C px 73 4.151286 3 C px
15 -2.057350 1 C px 141 -2.026803 9 H s
74 -1.883549 3 C py 121 1.851147 7 H s
72 -1.596004 3 C s 68 1.534999 3 C s
Vector 25 Occ=0.000000D+00 E= 1.221327D-01
MO Center= -8.5D-01, 5.4D-01, -6.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.059077 1 C s 72 3.870445 3 C s
44 3.513009 2 C px 111 -3.395903 6 H s
43 -3.233068 2 C s 101 -2.932542 5 H s
91 -2.343415 4 H s 141 -2.288600 9 H s
45 2.221431 2 C py 121 -1.940762 7 H s
Vector 26 Occ=0.000000D+00 E= 1.378381D-01
MO Center= 3.3D-01, 1.8D-01, -4.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.686609 1 C s 72 -13.467209 3 C s
44 11.409994 2 C px 15 6.385182 1 C px
74 -5.632528 3 C py 121 -5.475287 7 H s
91 2.878588 4 H s 101 2.292272 5 H s
16 -2.273733 1 C py 131 -2.026687 8 H s
Vector 27 Occ=0.000000D+00 E= 1.382168D-01
MO Center= 2.2D-01, -2.4D-01, 1.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.418793 1 C s 72 -9.016557 3 C s
44 7.313395 2 C px 43 -6.440784 2 C s
74 -5.455513 3 C py 131 -4.830036 8 H s
111 -3.461770 6 H s 15 3.402820 1 C px
121 2.955415 7 H s 45 -2.205297 2 C py
Vector 28 Occ=0.000000D+00 E= 1.440806D-01
MO Center= 2.6D-01, -4.4D-01, 5.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.882908 3 C s 14 -4.556986 1 C s
101 4.096754 5 H s 131 -3.314204 8 H s
91 -3.073943 4 H s 141 -2.836335 9 H s
17 -2.508178 1 C pz 111 2.382911 6 H s
68 -2.148411 3 C s 43 -1.785338 2 C s
Vector 29 Occ=0.000000D+00 E= 1.467011D-01
MO Center= 4.5D-01, -1.1D+00, -4.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
131 6.417477 8 H s 14 -5.752698 1 C s
43 5.623393 2 C s 44 -5.601757 2 C px
74 3.961983 3 C py 111 -3.913841 6 H s
72 -3.723837 3 C s 15 -2.829717 1 C px
91 -2.812277 4 H s 16 -2.592385 1 C py
Vector 30 Occ=0.000000D+00 E= 1.598133D-01
MO Center= 6.8D-01, 2.4D-01, -4.4D-05, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 14.641117 3 C s 45 11.734775 2 C py
14 -10.850115 1 C s 73 -10.246290 3 C px
121 -9.395415 7 H s 141 9.100191 9 H s
131 -5.903278 8 H s 15 -3.906990 1 C px
16 -3.057418 1 C py 111 -2.853680 6 H s
Vector 31 Occ=0.000000D+00 E= 1.656251D-01
MO Center= -1.6D-01, 6.1D-02, -2.4D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 51.342419 3 C s 43 -39.093918 2 C s
44 -15.734708 2 C px 45 15.384466 2 C py
74 14.101724 3 C py 14 -11.901417 1 C s
111 -9.298089 6 H s 131 6.614323 8 H s
16 -6.443563 1 C py 91 4.922100 4 H s
Vector 32 Occ=0.000000D+00 E= 1.840564D-01
MO Center= -1.0D+00, 5.5D-01, 3.7D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 3.605470 5 H s 131 3.350071 8 H s
111 -3.050883 6 H s 121 -2.702819 7 H s
100 -2.426388 5 H s 43 2.371900 2 C s
73 2.112468 3 C px 45 2.062604 2 C py
141 -1.981925 9 H s 16 -1.873916 1 C py
Vector 33 Occ=0.000000D+00 E= 2.026007D-01
MO Center= -1.4D-01, 1.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.054527 3 C s 43 -13.162548 2 C s
14 -9.930012 1 C s 44 -6.761985 2 C px
73 -5.938150 3 C px 45 4.974867 2 C py
141 3.714968 9 H s 74 3.458213 3 C py
15 -3.256091 1 C px 90 2.289268 4 H s
Vector 34 Occ=0.000000D+00 E= 2.087261D-01
MO Center= 1.2D-01, -2.6D-01, 3.9D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 33.304106 1 C s 43 -22.688118 2 C s
44 15.300105 2 C px 15 9.145503 1 C px
74 -5.513151 3 C py 72 -4.937140 3 C s
131 -3.994928 8 H s 68 3.680879 3 C s
130 -3.659380 8 H s 45 -2.597809 2 C py
Vector 35 Occ=0.000000D+00 E= 2.220242D-01
MO Center= 3.5D-01, -3.9D-02, -2.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.523758 2 C s 72 -54.993680 3 C s
14 -23.129714 1 C s 45 -19.245109 2 C py
74 -9.564399 3 C py 73 6.697074 3 C px
121 6.426018 7 H s 15 -5.263749 1 C px
16 4.962980 1 C py 39 -4.338109 2 C s
Vector 36 Occ=0.000000D+00 E= 2.603265D-01
MO Center= -1.2D-01, 2.7D-01, -8.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 26.193139 1 C s 44 15.519625 2 C px
72 -11.869261 3 C s 74 -6.943882 3 C py
15 6.793514 1 C px 121 -6.547025 7 H s
43 -6.014810 2 C s 73 -5.915393 3 C px
131 -5.608830 8 H s 141 5.528288 9 H s
Vector 37 Occ=0.000000D+00 E= 2.873643D-01
MO Center= -1.2D+00, 3.0D-01, -1.2D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 29.421797 1 C s 72 -17.620737 3 C s
10 8.047195 1 C s 45 -8.017389 2 C py
73 7.073660 3 C px 39 -5.493772 2 C s
90 -5.418366 4 H s 100 -4.944580 5 H s
110 -4.466662 6 H s 121 4.115944 7 H s
Vector 38 Occ=0.000000D+00 E= 3.485756D-01
MO Center= 3.2D-01, -1.7D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 19.534595 1 C s 43 -18.604521 2 C s
72 13.160174 3 C s 44 12.834785 2 C px
73 -12.797091 3 C px 45 12.168620 2 C py
121 -8.327270 7 H s 131 -7.143228 8 H s
141 7.154286 9 H s 10 5.710028 1 C s
Vector 39 Occ=0.000000D+00 E= 3.731759D-01
MO Center= 3.2D-01, -3.4D-01, 1.1D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.360772 3 C s 68 8.878512 3 C s
39 -7.582141 2 C s 14 6.620611 1 C s
44 5.670700 2 C px 74 -4.590891 3 C py
43 4.352739 2 C s 41 4.056748 2 C py
70 3.925486 3 C py 45 -2.924826 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060717D-01
MO Center= 2.0D-01, -7.4D-02, -4.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.526885 2 C s 68 -6.333477 3 C s
72 -6.326840 3 C s 14 -5.426153 1 C s
45 -4.501843 2 C py 121 2.469090 7 H s
44 -2.343853 2 C px 64 2.251522 3 C s
15 -2.213813 1 C px 39 -1.880535 2 C s
Vector 41 Occ=0.000000D+00 E= 4.315563D-01
MO Center= -6.5D-01, 1.7D-01, 8.2D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.611190 2 C s 14 -7.133554 1 C s
39 -5.058431 2 C s 73 -3.550760 3 C px
10 -2.961229 1 C s 141 2.973670 9 H s
90 2.462812 4 H s 121 -2.307286 7 H s
35 2.196280 2 C s 130 -2.140981 8 H s
Vector 42 Occ=0.000000D+00 E= 4.409300D-01
MO Center= -2.4D-01, 1.2D-01, -1.4D-01, r^2= 8.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.773121 2 C s 72 -11.694665 3 C s
14 -10.526978 1 C s 10 -5.936850 1 C s
74 -3.987538 3 C py 45 -3.914624 2 C py
100 3.152070 5 H s 131 -2.710492 8 H s
141 2.557037 9 H s 68 2.031434 3 C s
Vector 43 Occ=0.000000D+00 E= 4.630074D-01
MO Center= 4.7D-01, 7.3D-02, 2.1D-03, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.631921 2 C s 39 -6.224688 2 C s
14 3.649879 1 C s 44 2.860542 2 C px
120 -2.630145 7 H s 121 -2.438565 7 H s
74 -2.229575 3 C py 72 -2.068826 3 C s
35 1.858578 2 C s 17 -1.762322 1 C pz
Vector 44 Occ=0.000000D+00 E= 4.722133D-01
MO Center= -1.0D+00, 4.2D-01, -1.3D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 9.494164 3 C s 43 -8.040391 2 C s
45 6.353994 2 C py 16 -4.823969 1 C py
111 -4.485939 6 H s 68 4.410420 3 C s
74 3.673785 3 C py 44 -3.627070 2 C px
131 3.227195 8 H s 10 3.125126 1 C s
Vector 45 Occ=0.000000D+00 E= 5.084188D-01
MO Center= -3.8D-02, -8.4D-03, 2.2D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.989236 2 C s 72 -16.503422 3 C s
10 -9.783880 1 C s 14 -4.685826 1 C s
45 -4.607038 2 C py 39 3.624034 2 C s
6 3.056679 1 C s 73 2.265510 3 C px
130 2.116187 8 H s 100 1.887839 5 H s
Vector 46 Occ=0.000000D+00 E= 5.135402D-01
MO Center= -1.4D-01, -1.4D-02, -2.9D-01, r^2= 6.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.820794 1 C s 39 -4.336243 2 C s
43 -3.601177 2 C s 14 3.577044 1 C s
6 -3.005753 1 C s 68 2.391185 3 C s
90 -2.318198 4 H s 130 -1.872993 8 H s
120 1.846869 7 H s 27 -1.792695 1 C dyy
Vector 47 Occ=0.000000D+00 E= 5.268161D-01
MO Center= 5.5D-01, -6.6D-02, 3.2D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.229287 3 C s 45 2.923048 2 C py
43 -2.817455 2 C s 68 1.431807 3 C s
121 -1.421181 7 H s 120 -1.269992 7 H s
46 -0.917818 2 C pz 13 -0.907860 1 C pz
17 0.891373 1 C pz 74 0.870670 3 C py
Vector 48 Occ=0.000000D+00 E= 5.386337D-01
MO Center= 3.2D-01, -6.0D-01, 4.4D-02, r^2= 8.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.684979 3 C s 68 -11.082007 3 C s
39 8.596157 2 C s 43 -7.913624 2 C s
10 -5.151392 1 C s 64 3.594488 3 C s
44 -3.289506 2 C px 35 -2.964109 2 C s
14 -2.810862 1 C s 121 2.608612 7 H s
Vector 49 Occ=0.000000D+00 E= 5.516800D-01
MO Center= 2.5D-01, 7.8D-02, -6.8D-02, r^2= 9.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.861565 2 C s 72 -11.582362 3 C s
10 8.144256 1 C s 68 -5.823030 3 C s
140 3.518113 9 H s 39 -3.017037 2 C s
14 -2.964320 1 C s 45 -2.908213 2 C py
74 -2.743479 3 C py 6 -2.700172 1 C s
Vector 50 Occ=0.000000D+00 E= 5.604577D-01
MO Center= -1.6D-01, 2.8D-01, -4.9D-01, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.638493 1 C s 43 -6.817755 2 C s
39 5.405335 2 C s 10 3.989664 1 C s
44 3.761946 2 C px 90 -2.778673 4 H s
91 2.424782 4 H s 120 -2.284778 7 H s
13 -2.220491 1 C pz 15 2.158243 1 C px
Vector 51 Occ=0.000000D+00 E= 5.636583D-01
MO Center= -3.1D-01, 2.5D-01, 4.5D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.168570 1 C s 72 -6.715030 3 C s
44 6.568180 2 C px 68 5.316745 3 C s
10 3.259088 1 C s 15 3.234759 1 C px
100 -3.023389 5 H s 43 -2.727990 2 C s
74 -2.732353 3 C py 101 2.591090 5 H s
Vector 52 Occ=0.000000D+00 E= 5.835541D-01
MO Center= -6.2D-01, -5.3D-01, 1.1D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.463550 2 C s 72 -13.478939 3 C s
10 -9.678467 1 C s 68 4.766103 3 C s
45 -4.571073 2 C py 110 4.349953 6 H s
14 -4.003504 1 C s 39 -3.080303 2 C s
6 2.620497 1 C s 131 2.529821 8 H s
Vector 53 Occ=0.000000D+00 E= 6.001795D-01
MO Center= 5.2D-03, 1.1D-01, -2.9D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.951248 2 C s 72 -5.770105 3 C s
39 -5.500317 2 C s 14 -3.047262 1 C s
10 2.782627 1 C s 91 -2.176592 4 H s
101 1.838506 5 H s 13 1.785981 1 C pz
68 1.735324 3 C s 45 -1.636475 2 C py
Vector 54 Occ=0.000000D+00 E= 6.053543D-01
MO Center= -1.8D-01, 1.8D-01, 2.4D-01, r^2= 6.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 22.694346 2 C s 72 -17.339625 3 C s
39 -14.471928 2 C s 10 8.898312 1 C s
45 -5.828411 2 C py 14 -4.567722 1 C s
68 3.739017 3 C s 35 3.547253 2 C s
15 -3.393831 1 C px 11 3.329287 1 C px
Vector 55 Occ=0.000000D+00 E= 6.427457D-01
MO Center= 4.7D-01, -2.3D-02, -2.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.154048 1 C s 43 3.574890 2 C s
39 -3.011868 2 C s 72 -2.897991 3 C s
90 -2.063718 4 H s 13 -1.799947 1 C pz
6 -1.228377 1 C s 42 1.112257 2 C pz
35 0.936142 2 C s 27 -0.846586 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.752394D-01
MO Center= 4.7D-01, -9.1D-02, 6.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.706661 1 C s 43 -4.541863 2 C s
39 2.873109 2 C s 44 2.786366 2 C px
10 -2.342724 1 C s 73 -2.066928 3 C px
72 1.760165 3 C s 130 -1.576960 8 H s
45 1.482934 2 C py 120 -1.368647 7 H s
Vector 57 Occ=0.000000D+00 E= 6.886757D-01
MO Center= 8.5D-01, -2.5D-01, 1.4D-01, r^2= 6.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.960122 1 C s 43 -14.406422 2 C s
44 10.551236 2 C px 73 -9.067926 3 C px
45 8.577480 2 C py 72 8.010411 3 C s
120 -6.248103 7 H s 121 -5.827027 7 H s
130 -5.710912 8 H s 10 4.771343 1 C s
Vector 58 Occ=0.000000D+00 E= 7.037986D-01
MO Center= -8.8D-01, 2.3D-01, -1.3D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 25.140898 1 C s 43 -9.976630 2 C s
10 -9.593160 1 C s 72 -6.739610 3 C s
44 5.619501 2 C px 15 4.748732 1 C px
40 -4.348415 2 C px 39 4.316169 2 C s
11 -3.950667 1 C px 90 -2.977453 4 H s
Vector 59 Occ=0.000000D+00 E= 7.238650D-01
MO Center= 7.3D-01, -1.9D-01, 1.1D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 23.818235 3 C s 43 -21.464160 2 C s
68 -15.598652 3 C s 39 15.458943 2 C s
45 6.983361 2 C py 41 -6.738532 2 C py
74 6.706634 3 C py 70 -6.521267 3 C py
44 -5.917241 2 C px 40 5.211476 2 C px
Vector 60 Occ=0.000000D+00 E= 7.889916D-01
MO Center= 2.6D-03, 3.4D-01, 4.2D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.908824 1 C s 41 4.784154 2 C py
72 -4.781666 3 C s 68 4.334433 3 C s
45 -3.476830 2 C py 119 -2.875601 7 H s
121 2.556251 7 H s 43 -2.006925 2 C s
73 2.000658 3 C px 69 -1.587718 3 C px
Vector 61 Occ=0.000000D+00 E= 7.925478D-01
MO Center= -8.8D-02, -1.0D-01, 1.3D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.847042 2 C s 43 -4.642813 2 C s
10 -4.431474 1 C s 14 4.434558 1 C s
69 3.450952 3 C px 40 -3.326019 2 C px
44 2.623587 2 C px 139 -2.227036 9 H s
73 -2.078910 3 C px 131 -1.881494 8 H s
Vector 62 Occ=0.000000D+00 E= 8.658290D-01
MO Center= -1.2D+00, 2.4D-01, -1.6D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.771853 3 C px 40 1.736586 2 C px
41 1.244447 2 C py 14 1.211457 1 C s
72 -1.018502 3 C s 10 0.935372 1 C s
120 -0.804954 7 H s 70 -0.776386 3 C py
139 0.767692 9 H s 129 -0.761482 8 H s
Vector 63 Occ=0.000000D+00 E= 9.160517D-01
MO Center= 1.1D+00, -9.8D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.178172 1 C s 69 3.602827 3 C px
40 -3.108584 2 C px 43 -3.034053 2 C s
44 2.659515 2 C px 39 2.196463 2 C s
70 2.155571 3 C py 139 -1.731292 9 H s
72 -1.577339 3 C s 41 -1.472348 2 C py
Vector 64 Occ=0.000000D+00 E= 9.366423D-01
MO Center= 1.9D-01, 3.3D-02, -1.1D-01, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.942674 1 C s 39 -4.898865 2 C s
72 3.364876 3 C s 40 2.368935 2 C px
41 1.951073 2 C py 45 1.757604 2 C py
43 -1.731842 2 C s 68 1.691017 3 C s
11 1.641693 1 C px 69 -1.358018 3 C px
Vector 65 Occ=0.000000D+00 E= 9.437302D-01
MO Center= 1.3D-01, -3.3D-03, -5.9D-04, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.698133 1 C s 40 5.306274 2 C px
39 -5.108474 2 C s 72 4.771917 3 C s
14 -3.103649 1 C s 11 2.921183 1 C px
45 2.261267 2 C py 68 -1.472857 3 C s
120 -1.425186 7 H s 69 -1.393204 3 C px
Vector 66 Occ=0.000000D+00 E= 9.957399D-01
MO Center= -3.4D-02, 3.8D-01, -6.6D-02, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.061907 1 C s 39 -1.851656 2 C s
10 1.773305 1 C s 99 1.161670 5 H s
28 -1.131772 1 C dyz 27 -1.023127 1 C dyy
6 -0.977105 1 C s 42 -0.897696 2 C pz
127 0.882144 7 H pz 26 0.818238 1 C dxz
Vector 67 Occ=0.000000D+00 E= 1.012168D+00
MO Center= 7.7D-01, -6.2D-01, 1.2D-01, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.256530 1 C s 39 -2.024360 2 C s
71 1.428124 3 C pz 42 -1.348738 2 C pz
72 1.204523 3 C s 137 -1.202419 8 H pz
40 1.106488 2 C px 13 1.011956 1 C pz
127 0.804128 7 H pz 14 -0.665769 1 C s
Vector 68 Occ=0.000000D+00 E= 1.053994D+00
MO Center= -2.9D-02, 4.8D-03, 4.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 9.606646 2 C s 10 -5.644468 1 C s
41 -4.542845 2 C py 43 -3.720206 2 C s
35 -3.240729 2 C s 72 3.210393 3 C s
68 -2.808596 3 C s 58 -2.071363 2 C dzz
6 2.002316 1 C s 27 1.826121 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.094134D+00
MO Center= -8.3D-01, 7.1D-02, -4.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.156277 2 C s 72 -6.036694 3 C s
14 -4.986610 1 C s 45 -3.552458 2 C py
68 -3.215367 3 C s 12 -3.194944 1 C py
39 -2.450428 2 C s 16 2.208648 1 C py
109 -1.923707 6 H s 35 1.873348 2 C s
Vector 70 Occ=0.000000D+00 E= 1.104944D+00
MO Center= -1.9D-01, -9.9D-02, 4.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.360401 1 C s 39 -3.202151 2 C s
13 2.113583 1 C pz 68 -1.845830 3 C s
35 1.724779 2 C s 43 1.685071 2 C s
40 1.640673 2 C px 99 -1.634196 5 H s
86 1.488656 3 C dyz 89 1.462308 4 H s
Vector 71 Occ=0.000000D+00 E= 1.138606D+00
MO Center= 6.5D-02, -2.7D-01, 5.3D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.367869 1 C s 43 -3.966110 2 C s
40 -3.358104 2 C px 70 3.360763 3 C py
68 3.217920 3 C s 41 2.940436 2 C py
44 2.520274 2 C px 12 -2.020948 1 C py
35 -1.989505 2 C s 10 -1.860193 1 C s
Vector 72 Occ=0.000000D+00 E= 1.158974D+00
MO Center= -5.9D-01, 1.3D-01, 7.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.008119 2 C s 13 -3.243008 1 C pz
14 -3.142138 1 C s 72 -2.425494 3 C s
68 -2.088589 3 C s 12 1.834637 1 C py
41 -1.562689 2 C py 89 -1.544178 4 H s
109 1.338159 6 H s 44 -1.296080 2 C px
Vector 73 Occ=0.000000D+00 E= 1.181045D+00
MO Center= -8.5D-01, 1.9D-01, -1.2D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -5.764367 2 C s 10 5.568059 1 C s
72 5.170554 3 C s 11 4.090574 1 C px
35 -2.805764 2 C s 56 -2.443821 2 C dyy
64 2.254360 3 C s 14 2.100929 1 C s
53 -1.774229 2 C dxx 85 1.666698 3 C dyy
Vector 74 Occ=0.000000D+00 E= 1.198490D+00
MO Center= -2.0D-01, 9.6D-02, -1.5D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.249324 1 C s 68 4.055522 3 C s
39 -2.545022 2 C s 64 -2.434614 3 C s
12 -2.279169 1 C py 82 -1.960172 3 C dxx
120 -1.680002 7 H s 45 1.598549 2 C py
87 -1.556630 3 C dzz 6 -1.402872 1 C s
Vector 75 Occ=0.000000D+00 E= 1.224461D+00
MO Center= -1.9D-02, 7.6D-02, -7.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.666341 3 C s 39 -3.287916 2 C s
64 -2.905945 3 C s 69 -2.478963 3 C px
43 -2.324899 2 C s 87 -1.969573 3 C dzz
41 1.882144 2 C py 85 -1.844951 3 C dyy
82 -1.704146 3 C dxx 89 -1.520301 4 H s
Vector 76 Occ=0.000000D+00 E= 1.271447D+00
MO Center= 2.7D-01, 5.5D-02, 6.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.752199 3 C s 64 -2.661707 3 C s
10 -2.538692 1 C s 72 -2.502097 3 C s
85 -2.073042 3 C dyy 82 -1.856360 3 C dxx
69 -1.786634 3 C px 41 1.714426 2 C py
87 -1.659543 3 C dzz 130 -1.337453 8 H s
Vector 77 Occ=0.000000D+00 E= 1.300010D+00
MO Center= 1.0D-01, -9.2D-02, -1.3D-03, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.583185 3 C s 10 -8.110111 1 C s
72 -7.986942 3 C s 43 6.027872 2 C s
39 -4.770129 2 C s 40 -4.440816 2 C px
11 -3.680906 1 C px 70 3.551452 3 C py
41 2.878179 2 C py 29 2.284088 1 C dzz
Vector 78 Occ=0.000000D+00 E= 1.307845D+00
MO Center= -3.8D-01, 6.9D-01, -5.2D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.885115 1 C s 40 6.724815 2 C px
68 -5.569226 3 C s 72 5.310415 3 C s
43 -3.684145 2 C s 70 -2.096327 3 C py
41 -2.033779 2 C py 44 -1.760521 2 C px
11 1.604831 1 C px 27 -1.489955 1 C dyy
Vector 79 Occ=0.000000D+00 E= 1.385366D+00
MO Center= -2.1D-01, 1.3D-01, 3.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 16.031890 2 C s 43 -13.319755 2 C s
72 10.230399 3 C s 68 -6.169677 3 C s
41 -3.884096 2 C py 35 -2.982618 2 C s
58 -2.710128 2 C dzz 69 2.645100 3 C px
45 2.550651 2 C py 70 -2.389891 3 C py
Vector 80 Occ=0.000000D+00 E= 1.388719D+00
MO Center= -3.2D-01, 3.8D-01, -8.4D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 12.134889 2 C s 43 -9.988176 2 C s
72 7.485933 3 C s 68 -6.469717 3 C s
35 -2.737361 2 C s 58 -2.392993 2 C dzz
41 -2.337595 2 C py 56 -2.084925 2 C dyy
11 -1.962836 1 C px 24 -1.828560 1 C dxx
Vector 81 Occ=0.000000D+00 E= 1.411594D+00
MO Center= -4.8D-01, 1.2D-01, -2.6D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 7.309181 3 C s 43 -6.503354 2 C s
109 -2.611194 6 H s 44 -2.570499 2 C px
10 -2.452478 1 C s 45 2.464377 2 C py
74 2.443322 3 C py 27 2.424565 1 C dyy
13 2.075916 1 C pz 6 1.963502 1 C s
Vector 82 Occ=0.000000D+00 E= 1.421549D+00
MO Center= 4.2D-01, 6.4D-02, -2.2D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.122613 3 C s 10 -3.672899 1 C s
70 3.192375 3 C py 41 2.734249 2 C py
72 -2.388915 3 C s 83 -2.360523 3 C dxy
129 2.126144 8 H s 25 -1.667824 1 C dxy
43 1.651482 2 C s 139 -1.647755 9 H s
Vector 83 Occ=0.000000D+00 E= 1.441782D+00
MO Center= -6.7D-01, 1.8D-01, -2.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 3.910080 1 C dyz 99 -2.676508 5 H s
89 2.052833 4 H s 41 1.871205 2 C py
57 -1.867837 2 C dyz 10 1.781501 1 C s
13 1.658495 1 C pz 44 1.520134 2 C px
101 1.506872 5 H s 29 -1.443850 1 C dzz
Vector 84 Occ=0.000000D+00 E= 1.448894D+00
MO Center= -4.4D-01, -1.9D-01, 7.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.993110 1 C s 39 -7.707781 2 C s
72 -5.617275 3 C s 43 5.302658 2 C s
68 4.556619 3 C s 29 -4.446176 1 C dzz
6 -4.105001 1 C s 24 -3.340537 1 C dxx
89 2.442779 4 H s 44 2.408056 2 C px
Vector 85 Occ=0.000000D+00 E= 1.479075D+00
MO Center= 5.1D-01, -3.9D-01, 4.2D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.760002 3 C s 10 9.089806 1 C s
72 -7.247371 3 C s 39 -6.757210 2 C s
85 -4.796285 3 C dyy 64 -4.241076 3 C s
35 3.704481 2 C s 6 -3.483087 1 C s
82 -3.067253 3 C dxx 43 3.036855 2 C s
Vector 86 Occ=0.000000D+00 E= 1.510248D+00
MO Center= 6.0D-01, -1.1D+00, 1.5D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.065710 1 C s 68 7.513151 3 C s
44 5.986750 2 C px 43 -5.880002 2 C s
130 -3.942155 8 H s 39 -3.784942 2 C s
10 3.145924 1 C s 73 -3.158228 3 C px
45 2.857312 2 C py 121 -2.835501 7 H s
Vector 87 Occ=0.000000D+00 E= 1.519471D+00
MO Center= 2.6D-02, 3.2D-01, -7.6D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.864665 2 C s 26 3.486811 1 C dxz
43 -3.080494 2 C s 89 -2.908141 4 H s
14 2.779489 1 C s 55 2.463029 2 C dxz
120 -2.291165 7 H s 44 2.160277 2 C px
73 -2.109460 3 C px 45 1.970376 2 C py
Vector 88 Occ=0.000000D+00 E= 1.535617D+00
MO Center= 5.0D-01, 3.3D-01, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 10.610721 2 C s 39 -9.585093 2 C s
14 -8.538490 1 C s 72 -5.909842 3 C s
45 -4.873935 2 C py 44 -4.539665 2 C px
73 4.556563 3 C px 120 3.914882 7 H s
68 3.142173 3 C s 10 -2.780267 1 C s
Vector 89 Occ=0.000000D+00 E= 1.552367D+00
MO Center= -6.3D-01, -1.6D-01, -6.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.520084 1 C s 10 7.172042 1 C s
43 -6.308300 2 C s 110 -2.941902 6 H s
129 2.503429 8 H s 83 -2.316179 3 C dxy
139 -2.305756 9 H s 90 -2.139107 4 H s
82 2.013646 3 C dxx 24 -1.990262 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.594003D+00
MO Center= -7.4D-01, 1.2D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.318432 1 C s 72 -6.376322 3 C s
6 6.259075 1 C s 10 -4.607583 1 C s
27 4.329129 1 C dyy 99 -3.572621 5 H s
29 3.531247 1 C dzz 11 -2.742323 1 C px
89 -2.718439 4 H s 45 -2.627375 2 C py
Vector 91 Occ=0.000000D+00 E= 1.715572D+00
MO Center= -2.6D-01, 4.8D-01, -1.1D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.634197 1 C s 54 5.067308 2 C dxy
25 4.328645 1 C dxy 10 -4.263682 1 C s
43 -3.978934 2 C s 109 -3.513514 6 H s
39 3.420757 2 C s 6 3.340718 1 C s
27 2.925055 1 C dyy 56 -2.901864 2 C dyy
Vector 92 Occ=0.000000D+00 E= 1.863599D+00
MO Center= 1.8D-01, 1.5D-02, -7.9D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.745002 7 H s 56 -7.022980 2 C dyy
82 6.441899 3 C dxx 139 -6.280029 9 H s
10 -5.997427 1 C s 54 -5.669313 2 C dxy
35 -3.837424 2 C s 72 -3.533841 3 C s
43 3.006545 2 C s 64 2.653911 3 C s
Vector 93 Occ=0.000000D+00 E= 1.993443D+00
MO Center= 4.0D-01, -3.4D-02, 3.1D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.614232 2 C dxx 64 6.607304 3 C s
129 -6.334582 8 H s 14 6.129994 1 C s
6 6.037461 1 C s 10 -5.922863 1 C s
85 5.899401 3 C dyy 43 -5.714253 2 C s
82 5.559932 3 C dxx 35 -4.884287 2 C s
Vector 94 Occ=0.000000D+00 E= 2.588931D+00
MO Center= -9.1D-01, 4.5D-01, -7.9D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.911075 2 C s 72 -3.402138 3 C s
99 -2.913223 5 H s 89 1.915129 4 H s
13 1.352741 1 C pz 45 -1.190804 2 C py
39 -1.113826 2 C s 17 -1.101044 1 C pz
98 1.089666 5 H s 91 -0.879208 4 H s
Vector 95 Occ=0.000000D+00 E= 2.674553D+00
MO Center= -1.0D+00, -1.4D-01, -8.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.656918 2 C s 68 -3.575045 3 C s
109 3.554458 6 H s 10 -2.742771 1 C s
139 -2.672124 9 H s 82 2.327265 3 C dxx
35 -2.098558 2 C s 12 2.064288 1 C py
56 -2.031948 2 C dyy 64 2.018053 3 C s
Vector 96 Occ=0.000000D+00 E= 2.747805D+00
MO Center= 6.0D-01, -6.4D-02, 7.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.965283 7 H s 129 -3.592060 8 H s
39 2.854133 2 C s 35 -2.610201 2 C s
56 -2.455373 2 C dyy 64 2.024187 3 C s
68 -1.863932 3 C s 41 -1.820714 2 C py
10 -1.799630 1 C s 6 1.520536 1 C s
Vector 97 Occ=0.000000D+00 E= 2.763715D+00
MO Center= 3.2D-01, 8.2D-02, 5.9D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.644744 5 H s 38 -1.116604 2 C pz
43 -1.081676 2 C s 89 -1.037088 4 H s
67 -0.973883 3 C pz 34 0.906625 2 C pz
72 0.804273 3 C s 26 0.792930 1 C dxz
63 0.778280 3 C pz 14 0.719684 1 C s
Vector 98 Occ=0.000000D+00 E= 2.812643D+00
MO Center= 5.6D-01, -1.9D-01, -1.2D-03, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.721467 3 C s 139 3.673882 9 H s
14 -3.213075 1 C s 43 -3.027303 2 C s
129 2.857025 8 H s 68 -2.608173 3 C s
45 2.400292 2 C py 89 -2.281676 4 H s
39 2.016625 2 C s 41 -1.997621 2 C py
Vector 99 Occ=0.000000D+00 E= 2.895885D+00
MO Center= 7.0D-01, -3.3D-01, 1.0D-01, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.267531 2 C pz 67 -1.225353 3 C pz
43 0.954501 2 C s 72 -0.950078 3 C s
63 0.882292 3 C pz 34 -0.855145 2 C pz
109 -0.786033 6 H s 86 -0.748444 3 C dyz
139 -0.616827 9 H s 84 0.592911 3 C dxz
Vector 100 Occ=0.000000D+00 E= 2.947102D+00
MO Center= 5.4D-01, -3.1D-01, 6.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.801270 9 H s 69 -2.936629 3 C px
39 -2.868968 2 C s 6 -2.815766 1 C s
109 2.678681 6 H s 35 2.182954 2 C s
119 -2.188209 7 H s 53 2.149297 2 C dxx
89 2.077284 4 H s 64 -1.894785 3 C s
Vector 101 Occ=0.000000D+00 E= 3.039134D+00
MO Center= -3.9D-01, 8.9D-02, -4.8D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.676192 1 C s 43 -4.571996 2 C s
129 4.010243 8 H s 64 -3.755237 3 C s
99 3.613603 5 H s 89 3.507927 4 H s
6 -3.470228 1 C s 109 2.912921 6 H s
85 -2.827479 3 C dyy 82 -2.628135 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.110096D+00
MO Center= -1.4D-01, 1.5D-01, 2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.881998 5 H s 12 -1.189453 1 C py
109 -1.010047 6 H s 10 -0.919327 1 C s
51 0.899311 2 C dyz 89 -0.875284 4 H s
13 -0.804252 1 C pz 78 0.773917 3 C dxz
28 -0.750845 1 C dyz 54 -0.705099 2 C dxy
Vector 103 Occ=0.000000D+00 E= 3.152261D+00
MO Center= -4.0D-01, 8.3D-02, -1.1D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.611308 4 H s 10 -2.348694 1 C s
119 1.456825 7 H s 53 -1.327223 2 C dxx
13 1.304726 1 C pz 35 -1.113282 2 C s
40 -1.105168 2 C px 109 -1.052576 6 H s
26 -0.987301 1 C dxz 139 -0.913468 9 H s
Vector 104 Occ=0.000000D+00 E= 3.161120D+00
MO Center= 5.8D-01, -3.8D-01, 6.7D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.153294 1 C s 40 1.404898 2 C px
119 -1.279432 7 H s 80 -1.168487 3 C dyz
70 -1.032634 3 C py 35 1.010543 2 C s
53 0.935969 2 C dxx 72 0.902001 3 C s
39 -0.893600 2 C s 14 -0.820207 1 C s
Vector 105 Occ=0.000000D+00 E= 3.171398D+00
MO Center= 4.3D-01, -3.0D-01, 8.2D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.271173 2 C s 64 1.988172 3 C s
82 1.879458 3 C dxx 68 -1.752053 3 C s
139 -1.738431 9 H s 72 -1.584763 3 C s
39 -1.392105 2 C s 10 1.318754 1 C s
54 1.319418 2 C dxy 109 -1.157019 6 H s
Vector 106 Occ=0.000000D+00 E= 3.201814D+00
MO Center= -4.8D-02, 1.1D-01, -6.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.536315 1 C s 40 2.620786 2 C px
119 -2.369825 7 H s 41 1.818358 2 C py
68 1.687360 3 C s 69 -1.591365 3 C px
99 -1.543885 5 H s 70 -1.206226 3 C py
85 -1.192970 3 C dyy 64 -1.077267 3 C s
Vector 107 Occ=0.000000D+00 E= 3.234168D+00
MO Center= -6.1D-01, 1.4D-01, 2.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.811108 3 C s 109 1.851144 6 H s
14 1.725272 1 C s 43 -1.710406 2 C s
25 -1.591404 1 C dxy 70 1.016470 3 C py
28 1.002963 1 C dyz 72 1.005504 3 C s
45 0.986567 2 C py 19 0.924366 1 C dxy
Vector 108 Occ=0.000000D+00 E= 3.244739D+00
MO Center= 1.5D-01, -1.0D-01, -3.7D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.510935 3 C s 41 1.908846 2 C py
43 -1.808848 2 C s 69 -1.754902 3 C px
10 1.709387 1 C s 40 1.683288 2 C px
83 -1.548111 3 C dxy 119 -1.243231 7 H s
72 1.165984 3 C s 54 -1.147991 2 C dxy
Vector 109 Occ=0.000000D+00 E= 3.387650D+00
MO Center= 4.6D-01, -3.7D-03, 3.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 6.554365 1 C s 40 4.065533 2 C px
72 3.214047 3 C s 39 -3.015537 2 C s
11 2.122619 1 C px 45 1.914491 2 C py
85 -1.788877 3 C dyy 120 -1.651133 7 H s
53 1.574144 2 C dxx 68 -1.550612 3 C s
Vector 110 Occ=0.000000D+00 E= 3.410237D+00
MO Center= -1.7D-01, 8.4D-02, -8.4D-03, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.532026 1 C s 72 3.838084 3 C s
43 -2.947831 2 C s 40 2.705809 2 C px
68 -1.990946 3 C s 11 1.884483 1 C px
6 -1.418439 1 C s 27 -1.398260 1 C dyy
45 1.261241 2 C py 70 -1.158897 3 C py
Vector 111 Occ=0.000000D+00 E= 3.438699D+00
MO Center= 6.9D-03, 1.2D-01, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -4.201139 3 C s 68 3.997833 3 C s
43 2.893578 2 C s 99 -2.454846 5 H s
44 2.391049 2 C px 41 2.188142 2 C py
6 2.000548 1 C s 39 -1.917469 2 C s
10 -1.888533 1 C s 74 -1.715682 3 C py
Vector 112 Occ=0.000000D+00 E= 3.481961D+00
MO Center= 1.3D-01, -2.5D-01, 4.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.020305 9 H s 64 -1.920843 3 C s
65 -1.839578 3 C px 82 -1.704092 3 C dxx
145 -1.655441 9 H px 25 1.374673 1 C dxy
39 1.076471 2 C s 41 -1.065328 2 C py
14 -0.902340 1 C s 85 -0.897957 3 C dyy
Vector 113 Occ=0.000000D+00 E= 3.526150D+00
MO Center= -3.0D-01, 1.8D-01, -2.1D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.966692 6 H s 99 -1.893295 5 H s
129 1.895837 8 H s 13 1.790309 1 C pz
64 -1.698769 3 C s 55 1.512969 2 C dxz
27 1.474055 1 C dyy 85 -1.358093 3 C dyy
6 1.308082 1 C s 139 1.238174 9 H s
Vector 114 Occ=0.000000D+00 E= 3.546434D+00
MO Center= -3.2D-01, 1.1D-01, -8.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.551914 6 H s 64 2.309222 3 C s
129 -2.302642 8 H s 68 -1.685336 3 C s
8 1.563793 1 C py 139 -1.554839 9 H s
85 1.545765 3 C dyy 12 1.432608 1 C py
26 1.429599 1 C dxz 82 1.390298 3 C dxx
Vector 115 Occ=0.000000D+00 E= 3.592333D+00
MO Center= -5.8D-01, 1.6D-01, -8.6D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.278375 4 H s 9 2.651659 1 C pz
99 -2.446580 5 H s 28 2.076127 1 C dyz
39 2.027101 2 C s 13 1.872405 1 C pz
43 -1.829526 2 C s 129 -1.592609 8 H s
66 -1.340995 3 C py 97 1.344643 4 H pz
Vector 116 Occ=0.000000D+00 E= 3.609819D+00
MO Center= -2.1D-01, 1.2D-01, -1.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.516316 2 C s 43 -2.237553 2 C s
99 2.238900 5 H s 119 -2.184961 7 H s
53 2.114687 2 C dxx 8 -1.903856 1 C py
109 -1.878478 6 H s 11 -1.807539 1 C px
14 1.810008 1 C s 35 1.709211 2 C s
Vector 117 Occ=0.000000D+00 E= 3.664633D+00
MO Center= -5.3D-02, -2.1D-02, -1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 -4.221497 8 H s 64 4.169863 3 C s
43 3.811740 2 C s 39 -3.706633 2 C s
85 3.420407 3 C dyy 53 -3.125983 2 C dxx
139 -2.900132 9 H s 14 -2.864980 1 C s
82 2.766855 3 C dxx 35 -2.198289 2 C s
Vector 118 Occ=0.000000D+00 E= 3.679705D+00
MO Center= 4.0D-01, -8.8D-02, 4.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.564556 2 C s 43 -2.121149 2 C s
109 1.788292 6 H s 64 -1.769174 3 C s
72 1.559847 3 C s 57 -1.397001 2 C dyz
82 -1.396720 3 C dxx 41 -1.334074 2 C py
68 -1.330416 3 C s 139 1.311804 9 H s
Vector 119 Occ=0.000000D+00 E= 3.747279D+00
MO Center= -1.4D-01, 1.6D-01, 3.4D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.788284 2 C dxy 83 -2.621226 3 C dxy
119 -2.426775 7 H s 37 2.250960 2 C py
72 -1.983599 3 C s 25 1.857018 1 C dxy
66 1.730895 3 C py 14 1.559354 1 C s
129 1.465847 8 H s 70 1.261657 3 C py
Vector 120 Occ=0.000000D+00 E= 3.786450D+00
MO Center= -3.0D-01, 3.8D-02, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.741963 1 C s 44 2.331158 2 C px
83 -2.309133 3 C dxy 68 2.291150 3 C s
139 2.212063 9 H s 41 2.112464 2 C py
129 1.918814 8 H s 54 1.779881 2 C dxy
72 -1.661138 3 C s 40 -1.618083 2 C px
Vector 121 Occ=0.000000D+00 E= 3.818160D+00
MO Center= -6.0D-01, 1.2D-01, -1.3D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 3.217033 7 H s 56 -2.815168 2 C dyy
43 -2.122826 2 C s 129 2.001967 8 H s
54 -1.716033 2 C dxy 35 -1.702625 2 C s
39 1.597162 2 C s 6 -1.525409 1 C s
29 -1.378270 1 C dzz 83 -1.343930 3 C dxy
Vector 122 Occ=0.000000D+00 E= 3.829671D+00
MO Center= 1.0D-01, -2.1D-01, 5.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.385380 9 H s 82 -3.869639 3 C dxx
119 -3.566113 7 H s 54 2.716039 2 C dxy
56 2.617941 2 C dyy 65 -2.310222 3 C px
64 -1.608936 3 C s 145 -1.561251 9 H px
68 1.388800 3 C s 37 1.362982 2 C py
Vector 123 Occ=0.000000D+00 E= 3.936299D+00
MO Center= 9.8D-01, -2.1D-01, 1.1D-01, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.115736 2 C s 72 -0.873186 3 C s
55 0.719031 2 C dxz 124 0.692752 7 H pz
144 0.648874 9 H pz 134 0.636905 8 H pz
14 -0.627243 1 C s 127 -0.583990 7 H pz
137 -0.554848 8 H pz 86 -0.518477 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.953031D+00
MO Center= -8.9D-01, 3.0D-01, -3.1D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 1.185866 3 C s 72 0.982503 3 C s
43 -0.864699 2 C s 89 -0.859994 4 H s
29 0.762861 1 C dzz 92 -0.751514 4 H px
26 0.714345 1 C dxz 39 -0.715058 2 C s
6 0.709680 1 C s 9 -0.664034 1 C pz
Vector 125 Occ=0.000000D+00 E= 3.986075D+00
MO Center= 6.8D-01, -5.3D-01, 1.5D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.117703 2 C s 14 -1.630746 1 C s
10 -1.126703 1 C s 53 -0.850725 2 C dxx
56 0.854505 2 C dyy 143 -0.785729 9 H py
110 0.653961 6 H s 72 -0.643507 3 C s
12 0.634198 1 C py 129 -0.625131 8 H s
Vector 126 Occ=0.000000D+00 E= 3.996695D+00
MO Center= 1.2D+00, -4.1D-01, 9.4D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 0.897586 3 C dxz 144 0.864719 9 H pz
78 -0.854017 3 C dxz 14 0.795561 1 C s
147 -0.786844 9 H pz 43 -0.627540 2 C s
57 -0.498355 2 C dyz 68 0.439698 3 C s
127 0.417275 7 H pz 124 -0.413901 7 H pz
Vector 127 Occ=0.000000D+00 E= 4.010271D+00
MO Center= -4.3D-02, 1.1D-02, 3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.525788 3 C s 43 -1.605213 2 C s
45 1.273622 2 C py 68 -1.214359 3 C s
40 1.075419 2 C px 10 0.985883 1 C s
39 0.982655 2 C s 54 -0.897944 2 C dxy
73 -0.741714 3 C px 11 0.696154 1 C px
Vector 128 Occ=0.000000D+00 E= 4.024176D+00
MO Center= -2.0D-01, 2.3D-01, 6.0D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.502117 3 C s 43 -2.863552 2 C s
45 1.734752 2 C py 54 -1.626991 2 C dxy
40 1.344615 2 C px 10 1.317232 1 C s
39 1.064910 2 C s 82 1.004146 3 C dxx
68 -0.983610 3 C s 73 -0.972038 3 C px
Vector 129 Occ=0.000000D+00 E= 4.054061D+00
MO Center= -5.5D-01, 1.7D-01, -3.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.488893 1 C s 39 -2.970040 2 C s
72 -2.650931 3 C s 68 1.574973 3 C s
129 -1.501837 8 H s 119 1.414706 7 H s
109 -1.312437 6 H s 36 -1.298801 2 C px
54 -1.301426 2 C dxy 7 -1.193795 1 C px
Vector 130 Occ=0.000000D+00 E= 4.115231D+00
MO Center= -1.4D+00, 2.2D-01, 1.4D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.985601 1 C pz 114 0.787957 6 H pz
117 -0.766588 6 H pz 20 0.599074 1 C dxz
43 -0.590648 2 C s 26 -0.584639 1 C dxz
14 0.562245 1 C s 28 -0.549614 1 C dyz
9 -0.540985 1 C pz 107 -0.538831 5 H pz
Vector 131 Occ=0.000000D+00 E= 4.134014D+00
MO Center= -1.3D+00, 6.1D-01, -5.0D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.263055 1 C py 72 -1.145330 3 C s
96 -0.924227 4 H py 93 0.918698 4 H py
43 0.816748 2 C s 54 -0.752908 2 C dxy
28 -0.733090 1 C dyz 41 -0.708161 2 C py
119 0.617806 7 H s 8 -0.594590 1 C py
Vector 132 Occ=0.000000D+00 E= 4.153397D+00
MO Center= -4.2D-02, -9.0D-02, 7.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.693249 2 C s 119 3.307684 7 H s
10 -3.157759 1 C s 56 -2.859681 2 C dyy
43 -2.631215 2 C s 14 2.573790 1 C s
35 -2.372776 2 C s 82 1.855066 3 C dxx
40 -1.824313 2 C px 54 -1.814132 2 C dxy
Vector 133 Occ=0.000000D+00 E= 4.197153D+00
MO Center= 2.3D-01, -4.7D-01, 6.1D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.308991 3 C s 39 -3.061139 2 C s
72 -2.595854 3 C s 43 2.386060 2 C s
10 -1.733825 1 C s 70 1.712824 3 C py
64 -1.684788 3 C s 56 1.561878 2 C dyy
35 1.405038 2 C s 40 -1.402037 2 C px
Vector 134 Occ=0.000000D+00 E= 4.252992D+00
MO Center= -1.6D-01, 6.5D-01, -8.7D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.414045 3 C s 39 -3.717319 2 C s
41 2.344799 2 C py 72 -2.126899 3 C s
53 2.077195 2 C dxx 85 -1.850119 3 C dyy
43 1.553107 2 C s 64 -1.431004 3 C s
129 1.398027 8 H s 70 1.365495 3 C py
Vector 135 Occ=0.000000D+00 E= 4.440753D+00
MO Center= 1.2D-02, 4.2D-02, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.275783 1 C s 39 3.258140 2 C s
139 2.756267 9 H s 43 -2.417352 2 C s
68 -2.340936 3 C s 119 -2.120150 7 H s
82 -2.079235 3 C dxx 129 1.776794 8 H s
54 1.354619 2 C dxy 64 -1.280808 3 C s
Vector 136 Occ=0.000000D+00 E= 4.642679D+00
MO Center= 7.3D-01, -3.5D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.283908 1 C s 43 -3.781076 2 C s
129 -2.428937 8 H s 53 -1.993557 2 C dxx
85 1.999443 3 C dyy 68 1.969501 3 C s
44 1.903407 2 C px 35 -1.893506 2 C s
139 -1.822928 9 H s 6 1.676899 1 C s
Vector 137 Occ=0.000000D+00 E= 4.911271D+00
MO Center= 6.3D-02, 3.5D-01, -4.3D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.163909 1 C s 53 -2.153209 2 C dxx
10 -1.881204 1 C s 139 -1.872896 9 H s
24 1.698568 1 C dxx 7 1.666696 1 C px
36 1.509132 2 C px 82 1.405738 3 C dxx
64 1.397024 3 C s 29 1.328476 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.055500D+00
MO Center= -1.3D+00, 6.3D-01, -2.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.528957 2 C s 72 -1.419481 3 C s
9 1.309522 1 C pz 22 0.948462 1 C dyz
99 -0.889900 5 H s 89 0.840674 4 H s
94 0.823339 4 H pz 20 -0.794059 1 C dxz
103 0.643487 5 H py 45 -0.587744 2 C py
Vector 139 Occ=0.000000D+00 E= 5.064212D+00
MO Center= 2.1D-01, -6.5D-01, 6.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.846095 2 C px 14 1.710090 1 C s
73 -1.182073 3 C px 66 1.126561 3 C py
130 -1.081823 8 H s 74 -1.046734 3 C py
140 0.923503 9 H s 77 -0.784048 3 C dxy
131 -0.774537 8 H s 121 -0.749800 7 H s
Vector 140 Occ=0.000000D+00 E= 5.179921D+00
MO Center= -1.2D-02, -1.1D-01, 4.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 -3.110526 2 C dxy 43 3.051755 2 C s
37 -2.458445 2 C py 119 2.439651 7 H s
72 -2.358812 3 C s 66 -2.306486 3 C py
139 -1.746346 9 H s 83 1.625904 3 C dxy
39 -1.467518 2 C s 129 -1.366839 8 H s
Vector 141 Occ=0.000000D+00 E= 5.208735D+00
MO Center= 7.6D-02, -1.5D-02, 4.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.338483 2 C dyy 35 1.683928 2 C s
82 -1.673662 3 C dxx 119 -1.584419 7 H s
64 -1.355854 3 C s 65 1.262787 3 C px
54 1.255550 2 C dxy 45 1.175408 2 C py
83 1.122237 3 C dxy 8 1.071137 1 C py
Vector 142 Occ=0.000000D+00 E= 8.653953D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.369304 3 C s 43 5.039638 2 C s
39 -4.707963 2 C s 35 -4.448356 2 C s
68 -3.476437 3 C s 14 -2.749524 1 C s
76 2.291698 3 C dxx 79 2.262637 3 C dyy
81 2.267627 3 C dzz 47 2.223659 2 C dxx
Vector 143 Occ=0.000000D+00 E= 8.811582D+00
MO Center= -1.1D+00, 3.5D-01, -1.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.093363 1 C s 6 6.655306 1 C s
21 -3.163497 1 C dyy 23 -3.172717 1 C dzz
18 -3.130050 1 C dxx 27 -2.503030 1 C dyy
24 -2.394621 1 C dxx 29 -2.404473 1 C dzz
43 -2.225984 2 C s 2 -1.795215 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948931D+00
MO Center= 6.2D-01, -1.6D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.762930 2 C s 68 -5.908524 3 C s
35 4.397358 2 C s 64 -4.270025 3 C s
43 -3.618137 2 C s 72 3.636126 3 C s
50 -2.313624 2 C dyy 52 -2.303295 2 C dzz
47 -2.269567 2 C dxx 10 -2.232508 1 C s
Vector 145 Occ=0.000000D+00 E= 3.464810D+01
MO Center= 6.8D-01, -2.6D-01, 8.4D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.846839 2 C s 64 -5.063253 3 C s
39 -4.988755 2 C s 68 -4.734499 3 C s
35 -3.432619 2 C s 60 3.320643 3 C s
14 -3.282163 1 C s 31 2.830407 2 C s
53 2.010409 2 C dxx 56 1.995284 2 C dyy
Vector 146 Occ=0.000000D+00 E= 3.531746D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.7D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.619675 1 C s 6 5.715002 1 C s
2 -4.401980 1 C s 39 -3.351589 2 C s
27 -2.778204 1 C dyy 23 -2.702867 1 C dzz
21 -2.683041 1 C dyy 18 -2.642976 1 C dxx
24 -2.623867 1 C dxx 29 -2.586702 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561215D+01
MO Center= 6.1D-01, -1.3D-01, 6.9D-02, r^2= 1.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.910875 2 C s 68 -6.753178 3 C s
43 -5.308000 2 C s 72 4.770866 3 C s
35 4.175707 2 C s 64 -3.691428 3 C s
31 -3.366791 2 C s 60 3.030574 3 C s
53 -2.476919 2 C dxx 58 -2.279602 2 C dzz
center of mass
--------------
x = 0.05162274 y = -0.00379081 z = 0.00492368
moments of inertia (a.u.)
------------------
69.571316143366 59.736193140541 -19.366128842109
59.736193140541 165.166169390097 9.902650195113
-19.366128842109 9.902650195113 218.390470972898
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137424 -0.068712 -0.068712 -0.000000
1 0 1 0 0.090308 0.045154 0.045154 0.000000
1 0 0 1 -0.024635 -0.012318 -0.012318 -0.000000
2 2 0 0 -14.584988 -58.008800 -58.008800 101.432613
2 1 1 0 0.029367 17.854719 17.854719 -35.680072
2 1 0 1 0.203491 -5.973907 -5.973907 12.151306
2 0 2 0 -14.241994 -28.895693 -28.895693 43.549392
2 0 1 1 -0.146748 3.048191 3.048191 -6.243130
2 0 0 2 -16.379469 -11.766911 -11.766911 7.154353
Task times cpu: 17.6s wall: 17.9s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17389171 0.38062929 -0.14398188
2 C 6.0000 0.31651329 0.35066829 0.00522013
3 C 6.0000 1.05035929 -0.74547471 0.15682113
4 H 1.0000 -1.46454471 0.69413729 -1.14922088
5 H 1.0000 -1.61919671 1.09946129 0.54871913
6 H 1.0000 -1.61525171 -0.59637871 0.05131613
7 H 1.0000 0.81599029 1.31484629 -0.00559687
8 H 1.0000 0.60057629 -1.73085871 0.17612213
9 H 1.0000 2.12454129 -0.69614471 0.27030413
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8629657505
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81268
13 Bend 2 1 6 111.53988
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62063
18 Bend 4 1 6 108.32888
19 Bend 5 1 6 108.12104
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -111.58222
24 Torsion 3 2 1 5 129.99784
25 Torsion 3 2 1 6 9.48324
26 Torsion 4 1 2 7 68.97581
27 Torsion 5 1 2 7 -49.44413
28 Torsion 6 1 2 7 -169.95873
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17389171 0.38062929 -0.14398188
C 0.31651329 0.35066829 0.00522013
C 1.05035929 -0.74547471 0.15682113
H -1.46454471 0.69413729 -1.14922088
H -1.61919671 1.09946129 0.54871913
H -1.61525171 -0.59637871 0.05131613
H 0.81599029 1.31484629 -0.00559687
H 0.60057629 -1.73085871 0.17612213
H 2.12454129 -0.69614471 0.27030413
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1244.9
Time prior to 1st pass: 1244.9
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9513625823 -1.89D+02 4.02D-04 8.13D-03 1249.4
d= 0,ls=0.0,diis 2 -117.9528642511 -1.50D-03 5.42D-05 5.37D-05 1253.6
d= 0,ls=0.0,diis 3 -117.9528795707 -1.53D-05 1.22D-05 1.82D-06 1257.7
d= 0,ls=0.0,diis 4 -117.9528793741 1.97D-07 6.14D-06 3.60D-06 1261.9
Total DFT energy = -117.952879374120
One electron energy = -297.140430965002
Coulomb energy = 126.833200249943
Exchange-Corr. energy = -18.508614409554
Nuclear repulsion energy = 70.862965750494
Numeric. integr. density = 24.000003231072
Total iterative time = 17.0s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017921D+01
MO Center= 3.2D-01, 3.5D-01, 5.3D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564834 2 C s 31 0.452876 2 C s
39 0.068627 2 C s 43 -0.056382 2 C s
72 0.034371 3 C s 35 0.029884 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016964D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565121 1 C s 2 0.452965 1 C s
10 0.058978 1 C s 6 0.035705 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016308D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564852 3 C s 60 0.452962 3 C s
68 0.057788 3 C s 64 0.036839 3 C s
Vector 4 Occ=2.000000D+00 E=-7.910825D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343895 2 C s 64 0.256332 3 C s
6 0.252826 1 C s 39 0.139527 2 C s
31 -0.128666 2 C s 68 0.098197 3 C s
60 -0.096661 3 C s 2 -0.093481 1 C s
30 -0.086649 2 C s 10 0.079918 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898737D-01
MO Center= -2.6D-01, 1.2D-02, -2.8D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341877 1 C s 64 -0.307070 3 C s
10 0.148930 1 C s 2 -0.126115 1 C s
68 -0.118243 3 C s 36 -0.111865 2 C px
60 0.110452 3 C s 1 -0.084142 1 C s
99 0.083898 5 H s 89 0.081963 4 H s
Vector 6 Occ=2.000000D+00 E=-5.578694D-01
MO Center= 3.8D-01, -8.0D-02, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300929 2 C s 64 -0.232617 3 C s
119 0.140252 7 H s 39 0.132660 2 C s
6 -0.129890 1 C s 129 -0.116672 8 H s
66 0.114972 3 C py 118 0.114518 7 H s
68 -0.110358 3 C s 31 -0.101682 2 C s
Vector 7 Occ=2.000000D+00 E=-4.716787D-01
MO Center= 4.5D-01, -6.4D-02, 6.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204497 3 C px 139 0.171989 9 H s
37 0.158909 2 C py 61 0.151107 3 C px
8 0.126135 1 C py 138 0.125238 9 H s
119 0.121983 7 H s 33 0.117504 2 C py
69 0.097762 3 C px 7 -0.091372 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268944D-01
MO Center= 1.8D-02, -3.8D-01, 4.1D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225332 3 C py 129 -0.182068 8 H s
36 0.175332 2 C px 62 0.165703 3 C py
7 -0.159630 1 C px 109 0.131008 6 H s
128 -0.125218 8 H s 32 0.122961 2 C px
37 -0.121154 2 C py 70 0.117169 3 C py
Vector 9 Occ=2.000000D+00 E=-4.172250D-01
MO Center= -1.1D+00, 5.3D-01, -2.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.275925 1 C pz 89 -0.211555 4 H s
5 0.196797 1 C pz 99 0.172747 5 H s
13 0.165892 1 C pz 88 -0.148914 4 H s
98 0.121058 5 H s 38 0.107397 2 C pz
90 -0.094371 4 H s 100 0.080517 5 H s
Vector 10 Occ=2.000000D+00 E=-3.768074D-01
MO Center= -5.6D-01, 1.4D-01, 1.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226732 1 C py 109 -0.177114 6 H s
4 0.163319 1 C py 65 -0.152714 3 C px
99 0.152627 5 H s 12 0.150330 1 C py
37 -0.132149 2 C py 108 -0.121698 6 H s
139 -0.117313 9 H s 61 -0.111260 3 C px
Vector 11 Occ=2.000000D+00 E=-3.500758D-01
MO Center= 3.5D-01, -5.6D-02, 4.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.177814 1 C px 119 -0.176756 7 H s
36 -0.171073 2 C px 129 -0.145872 8 H s
139 0.138174 9 H s 118 -0.130552 7 H s
37 -0.127176 2 C py 3 0.122993 1 C px
65 0.122795 3 C px 32 -0.117406 2 C px
Vector 12 Occ=2.000000D+00 E=-2.630350D-01
MO Center= 5.3D-01, -1.7D-01, 4.9D-02, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274141 3 C pz 38 0.252691 2 C pz
71 0.235405 3 C pz 42 0.210176 2 C pz
63 0.183084 3 C pz 34 0.167357 2 C pz
89 0.102079 4 H s 90 0.087826 4 H s
99 -0.084875 5 H s 9 -0.079006 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.672836D-03
MO Center= -6.1D-01, 5.3D-01, -7.5D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.111222 1 C s 43 -3.705780 2 C s
72 2.477704 3 C s 44 1.823537 2 C px
121 -1.642962 7 H s 45 1.282988 2 C py
101 -1.042283 5 H s 131 -1.037617 8 H s
91 -1.012724 4 H s 111 -0.978166 6 H s
Vector 14 Occ=0.000000D+00 E= 3.167778D-04
MO Center= 5.6D-01, -3.3D-01, 2.1D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
75 -0.813955 3 C pz 46 0.804176 2 C pz
91 0.627036 4 H s 72 0.588250 3 C s
42 0.423122 2 C pz 43 -0.414664 2 C s
71 -0.355091 3 C pz 45 0.319408 2 C py
111 -0.316172 6 H s 101 -0.292295 5 H s
Vector 15 Occ=0.000000D+00 E= 1.555207D-02
MO Center= 4.9D-01, 3.3D-01, 5.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.076975 1 C s 121 2.257249 7 H s
141 1.797336 9 H s 43 -1.771106 2 C s
72 -1.726442 3 C s 111 -1.604018 6 H s
45 -0.897229 2 C py 91 -0.720938 4 H s
73 -0.620511 3 C px 101 -0.603584 5 H s
Vector 16 Occ=0.000000D+00 E= 1.734864D-02
MO Center= 4.8D-01, -1.0D+00, 1.9D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.848763 3 C s 43 -4.196756 2 C s
131 -2.542993 8 H s 101 1.183393 5 H s
141 -1.162020 9 H s 121 1.012876 7 H s
91 0.813400 4 H s 73 -0.496927 3 C px
15 0.488714 1 C px 45 0.441457 2 C py
Vector 17 Occ=0.000000D+00 E= 3.507638D-02
MO Center= -1.3D+00, 1.4D+00, -6.4D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.764487 4 H s 101 -3.149485 5 H s
43 -3.024718 2 C s 72 2.853324 3 C s
17 1.659258 1 C pz 45 1.007556 2 C py
111 -0.785185 6 H s 73 -0.747922 3 C px
46 -0.610040 2 C pz 14 0.581114 1 C s
Vector 18 Occ=0.000000D+00 E= 4.495590D-02
MO Center= 7.5D-01, -9.4D-02, 1.3D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.727474 9 H s 121 5.282281 7 H s
131 4.415135 8 H s 73 3.775415 3 C px
44 -2.937886 2 C px 45 -2.933044 2 C py
43 -2.611859 2 C s 74 2.364670 3 C py
101 -1.631163 5 H s 91 -1.255332 4 H s
Vector 19 Occ=0.000000D+00 E= 5.577181D-02
MO Center= -9.7D-01, -1.0D+00, 2.5D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.463984 6 H s 131 -4.004395 8 H s
72 -3.283625 3 C s 43 2.702733 2 C s
101 -2.566169 5 H s 141 2.103211 9 H s
16 2.002860 1 C py 74 -1.681570 3 C py
44 1.627979 2 C px 91 -1.591338 4 H s
Vector 20 Occ=0.000000D+00 E= 7.897980D-02
MO Center= -4.9D-01, 1.6D-01, 2.8D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 13.188116 2 C s 72 -10.334718 3 C s
14 -7.623907 1 C s 45 -4.552157 2 C py
121 4.369618 7 H s 15 -3.255614 1 C px
16 2.742063 1 C py 44 -2.636554 2 C px
73 2.562695 3 C px 91 -2.272762 4 H s
Vector 21 Occ=0.000000D+00 E= 8.764775D-02
MO Center= 5.7D-01, -4.7D-01, 4.5D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 7.157951 2 C s 72 -5.323811 3 C s
14 -3.366253 1 C s 45 -2.453364 2 C py
101 -2.046826 5 H s 121 1.783843 7 H s
73 1.440806 3 C px 91 1.342150 4 H s
75 1.307746 3 C pz 16 1.047177 1 C py
Vector 22 Occ=0.000000D+00 E= 9.197734D-02
MO Center= -6.3D-01, -1.8D-01, -2.0D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.011538 2 C s 72 -7.129131 3 C s
45 -3.509540 2 C py 17 3.234455 1 C pz
14 -3.091743 1 C s 101 -2.409554 5 H s
46 -2.076332 2 C pz 16 1.997512 1 C py
73 1.734730 3 C px 121 1.695422 7 H s
Vector 23 Occ=0.000000D+00 E= 9.889478D-02
MO Center= -3.8D-01, 1.1D+00, -2.2D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 23.936380 2 C s 14 -17.401814 1 C s
72 -11.044582 3 C s 73 5.651075 3 C px
44 -5.527761 2 C px 45 -5.548670 2 C py
15 -5.181048 1 C px 121 5.056474 7 H s
141 -4.636605 9 H s 131 3.744587 8 H s
Vector 24 Occ=0.000000D+00 E= 1.121544D-01
MO Center= 5.5D-01, -9.8D-02, 3.5D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.035990 2 C s 14 -11.646696 1 C s
44 -6.027968 2 C px 73 4.397944 3 C px
72 -3.391425 3 C s 74 -2.281691 3 C py
121 2.127261 7 H s 141 -2.027566 9 H s
15 -1.966972 1 C px 111 1.843026 6 H s
Vector 25 Occ=0.000000D+00 E= 1.219494D-01
MO Center= -8.6D-01, 5.4D-01, -7.7D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.235041 1 C s 72 4.189233 3 C s
43 -3.595897 2 C s 44 3.497704 2 C px
111 -3.495895 6 H s 101 -2.811033 5 H s
45 2.491439 2 C py 91 -2.394043 4 H s
141 -2.273840 9 H s 121 -2.081459 7 H s
Vector 26 Occ=0.000000D+00 E= 1.378465D-01
MO Center= 3.2D-01, 1.8D-01, -2.5D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.385664 1 C s 72 -13.521796 3 C s
44 11.187313 2 C px 15 6.337675 1 C px
74 -5.495363 3 C py 121 -5.509759 7 H s
91 2.729914 4 H s 101 2.359165 5 H s
16 -2.311836 1 C py 131 -1.816646 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383104D-01
MO Center= 2.0D-01, -3.0D-01, 1.1D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.330577 1 C s 72 -8.313342 3 C s
44 7.306064 2 C px 43 -6.898743 2 C s
74 -5.452480 3 C py 131 -4.915774 8 H s
111 -3.556159 6 H s 15 3.436435 1 C px
121 2.723006 7 H s 16 -2.259433 1 C py
Vector 28 Occ=0.000000D+00 E= 1.446806D-01
MO Center= 2.2D-01, -4.2D-01, 5.3D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.161442 3 C s 101 4.104313 5 H s
131 -3.468945 8 H s 91 -3.205010 4 H s
14 -2.944708 1 C s 43 -2.624435 2 C s
17 -2.462189 1 C pz 141 -2.423496 9 H s
111 2.408506 6 H s 68 -2.066774 3 C s
Vector 29 Occ=0.000000D+00 E= 1.464361D-01
MO Center= 5.0D-01, -1.1D+00, -4.2D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -6.582096 3 C s 43 6.247395 2 C s
131 6.057857 8 H s 44 -4.188531 2 C px
111 -3.611645 6 H s 14 -3.551462 1 C s
74 3.110280 3 C py 91 -3.023255 4 H s
68 2.533279 3 C s 101 2.378550 5 H s
Vector 30 Occ=0.000000D+00 E= 1.598661D-01
MO Center= 7.5D-01, 2.7D-01, 2.7D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.880030 3 C s 45 11.100631 2 C py
14 -9.939210 1 C s 73 -9.946355 3 C px
121 -9.509820 7 H s 141 9.138530 9 H s
131 -5.983141 8 H s 43 3.910422 2 C s
15 -3.610672 1 C px 16 -2.936022 1 C py
Vector 31 Occ=0.000000D+00 E= 1.665397D-01
MO Center= -3.5D-01, 5.2D-02, -1.8D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.197078 3 C s 43 -38.691830 2 C s
45 16.625003 2 C py 44 -16.146101 2 C px
74 14.421054 3 C py 14 -12.648141 1 C s
111 -10.279679 6 H s 16 -7.561395 1 C py
131 7.146569 8 H s 15 -4.941321 1 C px
Vector 32 Occ=0.000000D+00 E= 1.855223D-01
MO Center= -1.1D+00, 7.0D-01, 2.5D-01, r^2= 9.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.596528 2 C s 72 -3.382704 3 C s
101 3.371907 5 H s 131 2.643492 8 H s
100 -2.490240 5 H s 73 2.159825 3 C px
111 -2.083029 6 H s 121 -1.918186 7 H s
141 -1.768536 9 H s 91 -1.743499 4 H s
Vector 33 Occ=0.000000D+00 E= 1.997496D-01
MO Center= -4.9D-02, 6.4D-02, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 20.574593 3 C s 43 -15.735007 2 C s
14 -7.444859 1 C s 73 -6.228977 3 C px
44 -5.817909 2 C px 45 4.939463 2 C py
141 3.875973 9 H s 74 3.057008 3 C py
15 -2.504537 1 C px 131 -2.361476 8 H s
Vector 34 Occ=0.000000D+00 E= 2.086018D-01
MO Center= 1.5D-01, -2.7D-01, 3.3D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 36.339090 1 C s 43 -25.153339 2 C s
44 16.312691 2 C px 15 9.928768 1 C px
74 -5.538811 3 C py 72 -4.447002 3 C s
131 -4.029776 8 H s 68 3.824165 3 C s
130 -3.568468 8 H s 45 -2.252057 2 C py
Vector 35 Occ=0.000000D+00 E= 2.235079D-01
MO Center= 3.4D-01, -1.3D-02, -7.2D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.442026 2 C s 72 -57.061561 3 C s
14 -20.841417 1 C s 45 -20.170012 2 C py
74 -10.444180 3 C py 73 6.649278 3 C px
121 6.520590 7 H s 16 5.584839 1 C py
15 -4.568731 1 C px 39 -4.401325 2 C s
Vector 36 Occ=0.000000D+00 E= 2.610106D-01
MO Center= -6.5D-02, 2.6D-01, -5.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.658810 1 C s 44 15.479359 2 C px
72 -11.839491 3 C s 74 -7.031890 3 C py
121 -6.684153 7 H s 15 6.600676 1 C px
73 -6.157424 3 C px 131 -5.752804 8 H s
141 5.719334 9 H s 43 -5.178953 2 C s
Vector 37 Occ=0.000000D+00 E= 2.893134D-01
MO Center= -1.2D+00, 3.0D-01, -1.3D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 30.563322 1 C s 72 -20.519422 3 C s
45 -8.447662 2 C py 10 7.905496 1 C s
73 7.003398 3 C px 90 -5.428402 4 H s
39 -5.298441 2 C s 100 -5.096904 5 H s
110 -4.446965 6 H s 44 3.838777 2 C px
Vector 38 Occ=0.000000D+00 E= 3.494726D-01
MO Center= 3.3D-01, -1.7D-01, 4.1D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -19.968964 2 C s 14 19.361865 1 C s
72 14.935237 3 C s 73 -13.063103 3 C px
45 12.976070 2 C py 44 12.535636 2 C px
121 -8.625508 7 H s 141 7.208649 9 H s
131 -7.043630 8 H s 10 5.656444 1 C s
Vector 39 Occ=0.000000D+00 E= 3.751094D-01
MO Center= 3.0D-01, -3.1D-01, 9.3D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.176276 3 C s 68 8.758189 3 C s
39 -7.492548 2 C s 14 6.298911 1 C s
44 5.446473 2 C px 74 -4.490395 3 C py
43 4.269476 2 C s 41 3.969979 2 C py
70 3.910596 3 C py 45 -2.939988 2 C py
Vector 40 Occ=0.000000D+00 E= 4.059957D-01
MO Center= 2.5D-01, -1.2D-01, 7.0D-03, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.400346 2 C s 68 -6.460512 3 C s
72 -5.826102 3 C s 14 -5.739163 1 C s
45 -4.245303 2 C py 44 -2.539416 2 C px
15 -2.356300 1 C px 121 2.346816 7 H s
64 2.232400 3 C s 39 -1.925591 2 C s
Vector 41 Occ=0.000000D+00 E= 4.327945D-01
MO Center= -8.3D-01, 1.6D-01, 6.5D-02, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.116139 2 C s 14 -6.454891 1 C s
39 -4.390688 2 C s 73 -2.930769 3 C px
10 -2.723016 1 C s 90 2.560158 4 H s
141 2.550289 9 H s 17 2.025009 1 C pz
35 1.888756 2 C s 130 -1.894801 8 H s
Vector 42 Occ=0.000000D+00 E= 4.403523D-01
MO Center= -3.4D-01, 1.1D-01, -1.8D-01, r^2= 7.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 16.805311 2 C s 14 -11.194175 1 C s
72 -10.578823 3 C s 10 -5.688341 1 C s
74 -4.012548 3 C py 100 3.104505 5 H s
45 -3.061367 2 C py 131 -2.870637 8 H s
141 2.770189 9 H s 68 2.210663 3 C s
Vector 43 Occ=0.000000D+00 E= 4.606030D-01
MO Center= 6.4D-01, 1.8D-01, 3.1D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.576921 2 C s 14 -5.419112 1 C s
43 -5.424257 2 C s 120 3.113243 7 H s
121 3.090653 7 H s 44 -2.834212 2 C px
10 -2.118031 1 C s 35 -1.929668 2 C s
140 1.912570 9 H s 45 -1.752605 2 C py
Vector 44 Occ=0.000000D+00 E= 4.745800D-01
MO Center= -9.4D-01, 3.1D-01, -1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.185918 3 C s 43 9.408589 2 C s
45 -6.701996 2 C py 16 5.039199 1 C py
111 4.793071 6 H s 68 -4.650652 3 C s
74 -4.206508 3 C py 44 4.063693 2 C px
131 -3.749494 8 H s 10 -3.474377 1 C s
Vector 45 Occ=0.000000D+00 E= 5.072623D-01
MO Center= -3.4D-01, 1.9D-01, 2.0D-01, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 11.765054 2 C s 72 -11.821132 3 C s
10 -6.103687 1 C s 45 -3.395428 2 C py
14 -2.922368 1 C s 39 2.215190 2 C s
6 1.946098 1 C s 73 1.759327 3 C px
100 1.662159 5 H s 13 -1.601920 1 C pz
Vector 46 Occ=0.000000D+00 E= 5.111148D-01
MO Center= 7.4D-02, -7.6D-02, -2.5D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 12.368455 1 C s 43 -9.667110 2 C s
72 6.984204 3 C s 39 -5.166016 2 C s
14 4.752568 1 C s 6 -3.838353 1 C s
130 -2.467661 8 H s 27 -2.175589 1 C dyy
90 -2.179403 4 H s 120 2.167901 7 H s
Vector 47 Occ=0.000000D+00 E= 5.276256D-01
MO Center= 5.5D-01, -1.2D-01, 2.9D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.505287 3 C s 43 -2.604821 2 C s
45 2.232270 2 C py 121 -1.082107 7 H s
68 1.012322 3 C s 13 -0.926974 1 C pz
17 0.843806 1 C pz 91 0.847746 4 H s
120 -0.836683 7 H s 46 -0.820302 2 C pz
Vector 48 Occ=0.000000D+00 E= 5.387953D-01
MO Center= 2.8D-01, -5.9D-01, 4.7D-02, r^2= 8.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.876350 3 C s 68 -11.218223 3 C s
39 8.828267 2 C s 43 -8.035468 2 C s
10 -4.895250 1 C s 64 3.589261 3 C s
44 -3.390204 2 C px 35 -3.005274 2 C s
14 -2.904946 1 C s 121 2.634368 7 H s
Vector 49 Occ=0.000000D+00 E= 5.524465D-01
MO Center= 4.7D-01, 2.6D-02, -3.8D-03, r^2= 8.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.103937 2 C s 72 -12.356898 3 C s
10 7.548452 1 C s 68 -6.121751 3 C s
140 3.613563 9 H s 14 -3.503667 1 C s
45 -3.365778 2 C py 39 -3.345525 2 C s
74 -2.761691 3 C py 6 -2.508940 1 C s
Vector 50 Occ=0.000000D+00 E= 5.604446D-01
MO Center= -1.2D-01, 2.4D-02, -3.9D-01, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.748037 1 C s 43 -4.352538 2 C s
39 3.793581 2 C s 10 2.750332 1 C s
90 -2.638041 4 H s 91 2.507055 4 H s
13 -2.377380 1 C pz 44 2.271978 2 C px
120 -1.538694 7 H s 15 1.296389 1 C px
Vector 51 Occ=0.000000D+00 E= 5.629185D-01
MO Center= -4.9D-01, 4.6D-01, 3.3D-01, r^2= 7.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.024812 1 C s 44 7.580694 2 C px
72 -7.291993 3 C s 68 4.817382 3 C s
10 4.751058 1 C s 43 -3.846289 2 C s
15 3.806938 1 C px 39 3.200605 2 C s
74 -3.138091 3 C py 100 -3.051074 5 H s
Vector 52 Occ=0.000000D+00 E= 5.851345D-01
MO Center= -5.8D-01, -5.6D-01, 7.0D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.636206 2 C s 72 -14.417217 3 C s
10 -10.194262 1 C s 45 -5.131471 2 C py
68 4.837638 3 C s 14 -4.716786 1 C s
110 4.439952 6 H s 39 -3.245983 2 C s
6 2.777153 1 C s 131 2.498315 8 H s
Vector 53 Occ=0.000000D+00 E= 6.003713D-01
MO Center= -6.5D-03, 1.5D-01, -1.8D-01, r^2= 5.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.257621 2 C s 72 -3.389271 3 C s
39 -3.246665 2 C s 91 -2.166659 4 H s
101 2.035060 5 H s 13 1.975741 1 C pz
14 -1.725159 1 C s 10 1.685991 1 C s
42 1.396875 2 C pz 71 -1.385980 3 C pz
Vector 54 Occ=0.000000D+00 E= 6.066398D-01
MO Center= -2.3D-01, 1.8D-01, 1.4D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.442339 2 C s 72 -19.064088 3 C s
39 -15.315680 2 C s 10 9.845197 1 C s
45 -6.154594 2 C py 14 -4.320849 1 C s
68 3.984272 3 C s 35 3.771432 2 C s
11 3.428829 1 C px 15 -3.431498 1 C px
Vector 55 Occ=0.000000D+00 E= 6.417261D-01
MO Center= 4.7D-01, 1.8D-02, -1.7D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.933432 1 C s 43 2.720639 2 C s
39 -2.144357 2 C s 72 -2.117311 3 C s
13 -1.818386 1 C pz 90 -1.780863 4 H s
42 1.124132 2 C pz 6 -0.880816 1 C s
35 0.663621 2 C s 27 -0.616792 1 C dyy
Vector 56 Occ=0.000000D+00 E= 6.752815D-01
MO Center= 4.9D-01, -1.0D-01, 5.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.680586 1 C s 43 -3.476511 2 C s
44 2.324421 2 C px 39 2.045892 2 C s
73 -1.738412 3 C px 10 -1.535676 1 C s
72 1.334086 3 C s 130 -1.331740 8 H s
45 1.214617 2 C py 42 1.179016 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.885308D-01
MO Center= 8.3D-01, -2.4D-01, 1.3D-01, r^2= 6.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 17.335946 1 C s 43 -15.436723 2 C s
44 10.860141 2 C px 73 -9.040531 3 C px
45 8.702261 2 C py 72 8.169638 3 C s
120 -6.332755 7 H s 121 -5.882939 7 H s
130 -5.715697 8 H s 131 -4.509897 8 H s
Vector 58 Occ=0.000000D+00 E= 7.043354D-01
MO Center= -8.7D-01, 2.4D-01, -1.1D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.606834 1 C s 10 -9.884302 1 C s
43 -8.865741 2 C s 72 -7.764489 3 C s
44 5.359096 2 C px 15 4.676316 1 C px
40 -4.470521 2 C px 11 -3.998284 1 C px
39 4.012734 2 C s 45 -3.510911 2 C py
Vector 59 Occ=0.000000D+00 E= 7.243682D-01
MO Center= 7.3D-01, -1.9D-01, 1.0D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 24.320137 3 C s 43 -22.086037 2 C s
39 15.602614 2 C s 68 -15.604606 3 C s
45 7.308538 2 C py 74 6.801929 3 C py
41 -6.763049 2 C py 70 -6.573956 3 C py
44 -5.898706 2 C px 40 5.246424 2 C px
Vector 60 Occ=0.000000D+00 E= 7.850119D-01
MO Center= -1.9D-01, 4.0D-01, 3.1D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.355402 1 C s 72 -4.347496 3 C s
41 4.052482 2 C py 43 -3.586550 2 C s
68 3.252287 3 C s 45 -2.978053 2 C py
119 -2.381667 7 H s 12 -2.036049 1 C py
121 1.959483 7 H s 15 1.674231 1 C px
Vector 61 Occ=0.000000D+00 E= 7.963495D-01
MO Center= 1.7D-01, -2.1D-01, 1.0D-01, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.326523 2 C s 10 -4.625222 1 C s
69 3.986728 3 C px 43 -3.774938 2 C s
40 -3.686804 2 C px 72 3.398358 3 C s
68 -3.271218 3 C s 41 -3.002430 2 C py
73 -2.775850 3 C px 45 2.171526 2 C py
Vector 62 Occ=0.000000D+00 E= 8.619745D-01
MO Center= -1.3D+00, 3.0D-01, -1.8D-01, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -1.393257 3 C px 40 1.355518 2 C px
41 1.014445 2 C py 14 0.945923 1 C s
10 0.940013 1 C s 72 -0.781072 3 C s
96 -0.700318 4 H py 117 0.693031 6 H pz
68 0.674716 3 C s 120 -0.628825 7 H s
Vector 63 Occ=0.000000D+00 E= 9.151520D-01
MO Center= 1.1D+00, -9.7D-01, 1.9D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.724555 1 C s 69 3.679177 3 C px
40 -3.405528 2 C px 43 -3.250608 2 C s
44 2.805588 2 C px 70 2.199249 3 C py
39 2.044381 2 C s 139 -1.777133 9 H s
72 -1.757241 3 C s 11 -1.434618 1 C px
Vector 64 Occ=0.000000D+00 E= 9.342184D-01
MO Center= 1.6D-01, 7.2D-02, -9.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.050004 1 C s 39 -3.007488 2 C s
72 2.245515 3 C s 43 -1.477991 2 C s
40 1.303628 2 C px 41 1.307488 2 C py
42 1.213698 2 C pz 71 -1.213583 3 C pz
45 1.180003 2 C py 68 1.178779 3 C s
Vector 65 Occ=0.000000D+00 E= 9.422463D-01
MO Center= 2.3D-01, -2.3D-02, 2.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.480830 1 C s 40 5.688199 2 C px
72 5.658349 3 C s 39 -5.541714 2 C s
11 3.140362 1 C px 45 2.788798 2 C py
14 -2.541305 1 C s 120 -1.702458 7 H s
69 -1.575169 3 C px 68 -1.197631 3 C s
Vector 66 Occ=0.000000D+00 E= 1.001792D+00
MO Center= 1.9D-02, 2.0D-01, -5.1D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.536850 1 C s 39 -1.513439 2 C s
10 1.335526 1 C s 28 -1.279640 1 C dyz
99 1.111223 5 H s 26 0.857964 1 C dxz
27 -0.775879 1 C dyy 127 0.754144 7 H pz
89 -0.728966 4 H s 6 -0.701003 1 C s
Vector 67 Occ=0.000000D+00 E= 1.011947D+00
MO Center= 7.1D-01, -4.3D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.802077 1 C s 39 -1.658821 2 C s
42 -1.533726 2 C pz 71 1.422387 3 C pz
137 -1.133078 8 H pz 13 1.027636 1 C pz
127 0.954296 7 H pz 40 0.776535 2 C px
72 0.774904 3 C s 55 -0.530753 2 C dxz
Vector 68 Occ=0.000000D+00 E= 1.055575D+00
MO Center= -3.4D-02, 4.0D-03, 3.5D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.372369 2 C s 10 -6.991546 1 C s
41 -4.525754 2 C py 35 -3.509031 2 C s
43 -3.242517 2 C s 72 2.705324 3 C s
68 -2.675744 3 C s 6 2.383128 1 C s
58 -2.234456 2 C dzz 27 2.019435 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.095308D+00
MO Center= -8.1D-01, 5.0D-02, -6.1D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.218313 2 C s 72 -6.270738 3 C s
14 -4.730732 1 C s 45 -3.725807 2 C py
12 -3.409788 1 C py 39 -3.245945 2 C s
68 -2.764932 3 C s 16 2.348089 1 C py
111 2.090720 6 H s 35 2.001586 2 C s
Vector 70 Occ=0.000000D+00 E= 1.105488D+00
MO Center= -2.1D-01, -1.3D-01, 2.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.355602 1 C pz 10 2.266179 1 C s
39 -2.063404 2 C s 99 -1.711851 5 H s
89 1.628305 4 H s 86 1.506536 3 C dyz
68 -1.408425 3 C s 84 -1.371731 3 C dxz
28 1.338289 1 C dyz 40 1.230320 2 C px
Vector 71 Occ=0.000000D+00 E= 1.137140D+00
MO Center= 5.3D-02, -2.5D-01, 3.1D-02, r^2= 5.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.959880 1 C s 43 -4.961705 2 C s
68 3.802592 3 C s 40 -3.615758 2 C px
70 3.553438 3 C py 41 2.882060 2 C py
44 2.728671 2 C px 35 -2.203980 2 C s
12 -2.127874 1 C py 10 -1.939516 1 C s
Vector 72 Occ=0.000000D+00 E= 1.160166D+00
MO Center= -4.8D-01, 3.7D-02, 8.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 3.102576 1 C pz 43 -2.545710 2 C s
14 1.863510 1 C s 72 1.691447 3 C s
68 1.555833 3 C s 84 1.299206 3 C dxz
12 -1.213061 1 C py 89 1.213619 4 H s
42 -1.088116 2 C pz 26 0.990848 1 C dxz
Vector 73 Occ=0.000000D+00 E= 1.177475D+00
MO Center= -8.7D-01, 2.2D-01, -1.0D-01, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.049096 2 C s 72 -5.334018 3 C s
10 -5.234258 1 C s 11 -4.019463 1 C px
35 2.824492 2 C s 56 2.459881 2 C dyy
64 -2.314280 3 C s 14 -2.240102 1 C s
41 -1.799244 2 C py 53 1.807877 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.196448D+00
MO Center= -2.2D-01, 1.0D-01, -1.3D-01, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.379236 1 C s 68 3.949419 3 C s
39 -2.522370 2 C s 12 -2.499685 1 C py
64 -2.231101 3 C s 82 -1.907944 3 C dxx
45 1.811273 2 C py 120 -1.757085 7 H s
6 -1.503014 1 C s 87 -1.435535 3 C dzz
Vector 75 Occ=0.000000D+00 E= 1.231348D+00
MO Center= -3.7D-02, 7.8D-02, -7.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.818998 3 C s 39 -3.323824 2 C s
64 -2.979811 3 C s 69 -2.353134 3 C px
87 -2.040818 3 C dzz 85 -1.876328 3 C dyy
41 1.841101 2 C py 82 -1.786476 3 C dxx
43 -1.519485 2 C s 86 1.437440 3 C dyz
Vector 76 Occ=0.000000D+00 E= 1.263688D+00
MO Center= 1.7D-01, 5.3D-02, 4.2D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.474928 3 C s 64 -2.957019 3 C s
10 -2.645681 1 C s 72 -2.375909 3 C s
85 -2.187099 3 C dyy 69 -2.091868 3 C px
39 -2.028626 2 C s 82 -2.003967 3 C dxx
41 1.882435 2 C py 87 -1.821199 3 C dzz
Vector 77 Occ=0.000000D+00 E= 1.298686D+00
MO Center= 2.3D-01, -1.1D-01, 2.1D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.669334 3 C s 72 -7.685238 3 C s
10 -7.179825 1 C s 43 5.966532 2 C s
39 -4.992766 2 C s 40 -3.920165 2 C px
11 -3.542526 1 C px 70 3.336470 3 C py
41 2.678520 2 C py 45 -2.162839 2 C py
Vector 78 Occ=0.000000D+00 E= 1.304761D+00
MO Center= -3.7D-01, 7.4D-01, -6.2D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 10.566844 1 C s 40 7.070714 2 C px
68 -6.098759 3 C s 72 6.099392 3 C s
43 -4.225726 2 C s 70 -2.151263 3 C py
41 -2.118868 2 C py 11 1.903497 1 C px
44 -1.884723 2 C px 45 1.607887 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386303D+00
MO Center= -5.8D-02, 4.4D-02, 2.6D-03, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 19.570679 2 C s 43 -16.702329 2 C s
72 12.888861 3 C s 68 -8.159936 3 C s
41 -4.432195 2 C py 35 -3.895949 2 C s
58 -3.489841 2 C dzz 45 3.071480 2 C py
69 2.888047 3 C px 56 -2.837849 2 C dyy
Vector 80 Occ=0.000000D+00 E= 1.389992D+00
MO Center= -4.7D-01, 4.7D-01, -5.9D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 5.345372 2 C s 43 -4.571063 2 C s
72 3.424473 3 C s 68 -3.101945 3 C s
13 1.991181 1 C pz 57 1.919007 2 C dyz
90 1.610575 4 H s 100 -1.581003 5 H s
84 -1.556784 3 C dxz 89 1.354873 4 H s
Vector 81 Occ=0.000000D+00 E= 1.411951D+00
MO Center= -4.4D-01, 1.4D-01, -2.1D-01, r^2= 5.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.516289 3 C s 43 -5.649473 2 C s
10 -2.909710 1 C s 109 -2.773759 6 H s
44 -2.750774 2 C px 27 2.613996 1 C dyy
74 2.415470 3 C py 45 2.198324 2 C py
6 2.181085 1 C s 12 -1.976234 1 C py
Vector 82 Occ=0.000000D+00 E= 1.424338D+00
MO Center= 3.9D-01, 7.9D-02, 4.7D-03, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 6.875110 3 C s 72 -3.830899 3 C s
70 3.608377 3 C py 41 3.291671 2 C py
43 3.248068 2 C s 10 -3.147933 1 C s
83 -2.457688 3 C dxy 129 2.140821 8 H s
40 -1.722822 2 C px 25 -1.610934 1 C dxy
Vector 83 Occ=0.000000D+00 E= 1.441678D+00
MO Center= -7.6D-01, 1.4D-01, -2.1D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.063606 1 C dyz 99 -2.475712 5 H s
89 2.329026 4 H s 57 -2.012506 2 C dyz
13 1.828263 1 C pz 10 1.770779 1 C s
55 1.417264 2 C dxz 101 1.376849 5 H s
86 -1.362585 3 C dyz 29 -1.327814 1 C dzz
Vector 84 Occ=0.000000D+00 E= 1.449933D+00
MO Center= -4.2D-01, -2.4D-01, 1.8D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.217178 1 C s 39 -7.438722 2 C s
72 -5.472109 3 C s 43 5.131367 2 C s
29 -4.531823 1 C dzz 6 -4.130417 1 C s
68 4.100306 3 C s 24 -3.393158 1 C dxx
44 2.380400 2 C px 99 2.383437 5 H s
Vector 85 Occ=0.000000D+00 E= 1.478781D+00
MO Center= 5.3D-01, -4.1D-01, 5.3D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.706584 3 C s 10 9.067217 1 C s
72 -7.295897 3 C s 39 -6.573136 2 C s
85 -4.791913 3 C dyy 64 -4.204192 3 C s
35 3.673014 2 C s 6 -3.512659 1 C s
82 -3.031675 3 C dxx 27 -3.007841 1 C dyy
Vector 86 Occ=0.000000D+00 E= 1.511097D+00
MO Center= 6.0D-01, -1.1D+00, 1.4D-01, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.128044 1 C s 68 7.402239 3 C s
43 -6.186788 2 C s 44 5.992985 2 C px
130 -3.906117 8 H s 39 -3.658672 2 C s
10 3.394038 1 C s 73 -3.204615 3 C px
45 2.945656 2 C py 121 -2.855301 7 H s
Vector 87 Occ=0.000000D+00 E= 1.520998D+00
MO Center= -2.4D-02, 3.2D-01, -7.0D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.552849 2 C s 26 3.635352 1 C dxz
43 -3.414207 2 C s 89 -2.848527 4 H s
14 2.788677 1 C s 55 2.531559 2 C dxz
120 -2.164067 7 H s 45 2.109669 2 C py
73 -2.114990 3 C px 44 2.069573 2 C px
Vector 88 Occ=0.000000D+00 E= 1.533555D+00
MO Center= 6.2D-01, 3.0D-01, 1.0D-01, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.971930 2 C s 39 9.410579 2 C s
14 7.708808 1 C s 72 5.807642 3 C s
45 4.982130 2 C py 73 -4.593770 3 C px
44 4.372143 2 C px 120 -4.009353 7 H s
68 -2.826842 3 C s 121 -2.810401 7 H s
Vector 89 Occ=0.000000D+00 E= 1.555313D+00
MO Center= -6.1D-01, -1.1D-01, -5.7D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.977281 1 C s 10 7.547156 1 C s
43 -7.491246 2 C s 72 2.925109 3 C s
110 -2.937530 6 H s 129 2.555889 8 H s
139 -2.405159 9 H s 39 2.337830 2 C s
68 -2.180656 3 C s 83 -2.150370 3 C dxy
Vector 90 Occ=0.000000D+00 E= 1.595399D+00
MO Center= -8.1D-01, 1.4D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.403661 1 C s 72 -7.308196 3 C s
6 6.255423 1 C s 27 4.283371 1 C dyy
10 -4.150820 1 C s 29 3.557783 1 C dzz
99 -3.438981 5 H s 89 -2.934888 4 H s
45 -2.864555 2 C py 11 -2.831622 1 C px
Vector 91 Occ=0.000000D+00 E= 1.720749D+00
MO Center= -2.5D-01, 4.9D-01, -9.5D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.411549 1 C s 54 5.102317 2 C dxy
43 -4.583017 2 C s 25 4.419693 1 C dxy
10 -4.163924 1 C s 39 3.767772 2 C s
109 -3.516729 6 H s 6 3.141716 1 C s
56 -2.952868 2 C dyy 27 2.813312 1 C dyy
Vector 92 Occ=0.000000D+00 E= 1.861586D+00
MO Center= 1.8D-01, 2.7D-02, -2.0D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.688565 7 H s 56 -6.955186 2 C dyy
82 6.421752 3 C dxx 139 -6.265771 9 H s
10 -6.166333 1 C s 54 -5.639165 2 C dxy
35 -3.777183 2 C s 72 -3.744091 3 C s
43 3.412608 2 C s 64 2.618070 3 C s
Vector 93 Occ=0.000000D+00 E= 1.997030D+00
MO Center= 3.9D-01, -3.0D-02, 3.2D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.608374 2 C dxx 64 6.621677 3 C s
14 6.365510 1 C s 129 -6.321932 8 H s
6 6.097323 1 C s 10 -5.964986 1 C s
85 5.899822 3 C dyy 43 -5.641172 2 C s
82 5.581210 3 C dxx 35 -4.881055 2 C s
Vector 94 Occ=0.000000D+00 E= 2.580101D+00
MO Center= -9.2D-01, 4.4D-01, -9.4D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.796839 2 C s 99 -2.735078 5 H s
72 -2.483366 3 C s 89 2.085285 4 H s
13 1.448924 1 C pz 17 -1.094255 1 C pz
98 1.054294 5 H s 88 -0.891704 4 H s
45 -0.885965 2 C py 91 -0.866057 4 H s
Vector 95 Occ=0.000000D+00 E= 2.680257D+00
MO Center= -1.0D+00, -1.6D-01, -8.3D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.695119 2 C s 109 3.656150 6 H s
68 -3.602784 3 C s 10 -2.892099 1 C s
139 -2.777895 9 H s 82 2.360371 3 C dxx
12 2.233386 1 C py 35 -2.108908 2 C s
64 2.045785 3 C s 41 -2.032004 2 C py
Vector 96 Occ=0.000000D+00 E= 2.744981D+00
MO Center= 5.8D-01, 3.5D-03, 6.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.141217 7 H s 129 -3.467029 8 H s
39 3.021689 2 C s 35 -2.749885 2 C s
56 -2.590729 2 C dyy 68 -2.126150 3 C s
64 2.074677 3 C s 41 -1.961266 2 C py
72 1.807213 3 C s 6 1.757801 1 C s
Vector 97 Occ=0.000000D+00 E= 2.762616D+00
MO Center= 3.1D-01, 9.0D-02, 5.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.619972 5 H s 89 -1.171859 4 H s
38 -1.112216 2 C pz 67 -0.967343 3 C pz
34 0.905764 2 C pz 26 0.792575 1 C dxz
43 -0.792594 2 C s 63 0.776629 3 C pz
13 -0.766221 1 C pz 42 0.625706 2 C pz
Vector 98 Occ=0.000000D+00 E= 2.811587D+00
MO Center= 5.0D-01, -2.3D-01, 1.6D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.560731 3 C s 139 3.571881 9 H s
14 -3.324790 1 C s 129 3.100725 8 H s
43 -2.868014 2 C s 68 -2.536184 3 C s
45 2.276914 2 C py 89 -2.259028 4 H s
99 -2.045526 5 H s 41 -1.923373 2 C py
Vector 99 Occ=0.000000D+00 E= 2.897305D+00
MO Center= 7.1D-01, -3.3D-01, 9.8D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.276051 2 C pz 67 -1.237078 3 C pz
63 0.887139 3 C pz 34 -0.857657 2 C pz
86 -0.751560 3 C dyz 43 0.671577 2 C s
72 -0.659397 3 C s 84 0.588348 3 C dxz
57 -0.548253 2 C dyz 109 -0.545876 6 H s
Vector 100 Occ=0.000000D+00 E= 2.943316D+00
MO Center= 6.0D-01, -3.6D-01, 7.7D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.898609 9 H s 69 -2.939869 3 C px
6 -2.752076 1 C s 109 2.627623 6 H s
39 -2.599926 2 C s 53 2.133220 2 C dxx
35 2.082359 2 C s 119 -2.009683 7 H s
89 1.931921 4 H s 64 -1.914719 3 C s
Vector 101 Occ=0.000000D+00 E= 3.046058D+00
MO Center= -3.4D-01, 8.4D-02, -4.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.362824 1 C s 43 -4.663185 2 C s
129 3.933994 8 H s 64 -3.762765 3 C s
99 3.442653 5 H s 6 -3.400507 1 C s
89 3.408497 4 H s 85 -2.929100 3 C dyy
109 2.844301 6 H s 82 -2.600740 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.112162D+00
MO Center= -2.0D-01, 2.0D-01, 9.9D-03, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.002140 5 H s 89 -1.189493 4 H s
13 -1.121309 1 C pz 12 -0.872594 1 C py
51 0.862996 2 C dyz 28 -0.809695 1 C dyz
78 0.785700 3 C dxz 57 -0.668279 2 C dyz
10 -0.648798 1 C s 109 -0.624575 6 H s
Vector 103 Occ=0.000000D+00 E= 3.152312D+00
MO Center= -2.7D-01, 2.5D-02, -7.4D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.593020 1 C s 89 -2.494941 4 H s
119 -1.560298 7 H s 53 1.335840 2 C dxx
35 1.213326 2 C s 40 1.203608 2 C px
109 1.061744 6 H s 13 -1.045307 1 C pz
139 0.958756 9 H s 70 -0.910436 3 C py
Vector 104 Occ=0.000000D+00 E= 3.160725D+00
MO Center= 5.8D-01, -3.8D-01, 6.6D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.817731 1 C s 80 -1.188579 3 C dyz
119 -1.130796 7 H s 40 1.113866 2 C px
99 -0.983730 5 H s 35 0.871666 2 C s
53 0.846767 2 C dxx 72 0.842948 3 C s
70 -0.800535 3 C py 86 0.790646 3 C dyz
Vector 105 Occ=0.000000D+00 E= 3.172468D+00
MO Center= 4.0D-01, -2.6D-01, 6.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.193747 3 C s 43 2.172650 2 C s
68 -2.004679 3 C s 82 1.937160 3 C dxx
139 -1.836456 9 H s 54 1.501411 2 C dxy
72 -1.435560 3 C s 39 -1.415441 2 C s
109 -1.153175 6 H s 83 1.128501 3 C dxy
Vector 106 Occ=0.000000D+00 E= 3.206435D+00
MO Center= -8.2D-02, 1.3D-01, -6.9D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.770886 1 C s 40 2.831225 2 C px
119 -2.326152 7 H s 41 1.901180 2 C py
69 -1.525141 3 C px 99 -1.479757 5 H s
109 -1.404101 6 H s 70 -1.368176 3 C py
68 1.223377 3 C s 85 -1.126880 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.228697D+00
MO Center= -4.2D-01, 1.5D-01, 3.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 -1.386854 6 H s 40 1.369554 2 C px
10 1.342016 1 C s 14 -1.250006 1 C s
28 -1.012737 1 C dyz 70 -0.924514 3 C py
26 0.904621 1 C dxz 119 -0.840644 7 H s
25 0.786403 1 C dxy 78 -0.782653 3 C dxz
Vector 108 Occ=0.000000D+00 E= 3.241343D+00
MO Center= -5.8D-02, -1.1D-01, -3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.517517 3 C s 43 -2.588934 2 C s
41 2.157140 2 C py 69 -1.850175 3 C px
25 -1.747194 1 C dxy 72 1.667724 3 C s
83 -1.574661 3 C dxy 10 1.484703 1 C s
14 1.486769 1 C s 39 -1.419890 2 C s
Vector 109 Occ=0.000000D+00 E= 3.390006D+00
MO Center= 4.5D-01, -1.2D-01, 4.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.343964 1 C s 40 4.526057 2 C px
72 3.915995 3 C s 39 -3.047980 2 C s
11 2.453231 1 C px 43 -2.129940 2 C s
45 2.138654 2 C py 68 -1.900906 3 C s
85 -1.758493 3 C dyy 120 -1.682899 7 H s
Vector 110 Occ=0.000000D+00 E= 3.412456D+00
MO Center= -1.8D-01, 1.8D-01, -1.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.241112 1 C s 72 2.975871 3 C s
43 -2.300220 2 C s 40 1.939160 2 C px
68 -1.511629 3 C s 11 1.378716 1 C px
6 -1.101276 1 C s 27 -1.095093 1 C dyy
9 0.965506 1 C pz 45 0.963874 2 C py
Vector 111 Occ=0.000000D+00 E= 3.441849D+00
MO Center= 2.7D-02, 1.3D-01, -1.3D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.658650 3 C s 68 -3.989233 3 C s
43 -3.315639 2 C s 99 2.585095 5 H s
44 -2.524291 2 C px 41 -2.285331 2 C py
6 -2.143791 1 C s 39 2.042233 2 C s
89 1.988684 4 H s 74 1.843001 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482045D+00
MO Center= 1.3D-01, -2.6D-01, 4.0D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.024727 9 H s 64 -1.890267 3 C s
65 -1.847522 3 C px 82 -1.728751 3 C dxx
145 -1.647662 9 H px 25 1.432832 1 C dxy
41 -1.158002 2 C py 39 1.150811 2 C s
14 -1.093097 1 C s 61 0.836753 3 C px
Vector 113 Occ=0.000000D+00 E= 3.527863D+00
MO Center= -3.0D-01, 1.9D-01, -1.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.631043 1 C pz 109 -1.608498 6 H s
99 -1.577489 5 H s 129 1.576443 8 H s
55 1.554872 2 C dxz 64 -1.406653 3 C s
26 1.260352 1 C dxz 27 1.198631 1 C dyy
28 1.169193 1 C dyz 85 -1.145188 3 C dyy
Vector 114 Occ=0.000000D+00 E= 3.541874D+00
MO Center= -2.7D-01, 8.1D-02, -8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 2.907833 6 H s 129 -2.771792 8 H s
64 2.694212 3 C s 85 1.890927 3 C dyy
139 -1.813304 9 H s 8 1.724213 1 C py
68 -1.711219 3 C s 82 1.584374 3 C dxx
12 1.548631 1 C py 83 1.321641 3 C dxy
Vector 115 Occ=0.000000D+00 E= 3.589698D+00
MO Center= -8.5D-01, 2.7D-01, -1.1D-01, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.416527 4 H s 9 2.993232 1 C pz
99 -2.838704 5 H s 28 2.479575 1 C dyz
13 2.173036 1 C pz 39 1.414176 2 C s
97 1.351460 4 H pz 43 -1.259064 2 C s
129 -1.183133 8 H s 5 -1.165225 1 C pz
Vector 116 Occ=0.000000D+00 E= 3.606713D+00
MO Center= -2.0D-02, 4.0D-02, 4.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.873748 2 C s 43 -2.551908 2 C s
119 -2.278931 7 H s 53 2.153369 2 C dxx
11 -1.892553 1 C px 35 1.802513 2 C s
99 1.785907 5 H s 66 -1.740134 3 C py
14 1.719758 1 C s 109 -1.696001 6 H s
Vector 117 Occ=0.000000D+00 E= 3.665662D+00
MO Center= -5.7D-02, -2.1D-02, -2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -4.118644 3 C s 129 4.086291 8 H s
39 4.026625 2 C s 43 -4.014687 2 C s
85 -3.370092 3 C dyy 53 3.059207 2 C dxx
139 2.854790 9 H s 14 2.771768 1 C s
82 -2.742538 3 C dxx 35 2.149338 2 C s
Vector 118 Occ=0.000000D+00 E= 3.678051D+00
MO Center= 3.8D-01, -8.1D-02, 5.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 2.442872 2 C s 43 -2.068788 2 C s
64 -1.660470 3 C s 109 1.575820 6 H s
72 1.452861 3 C s 57 -1.380063 2 C dyz
55 1.334774 2 C dxz 85 -1.284727 3 C dyy
129 1.280911 8 H s 82 -1.274421 3 C dxx
Vector 119 Occ=0.000000D+00 E= 3.747925D+00
MO Center= 2.3D-02, 1.2D-01, 3.4D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.853802 2 C dxy 83 -3.022877 3 C dxy
72 -2.407581 3 C s 119 -2.349196 7 H s
37 2.325679 2 C py 14 2.068658 1 C s
66 1.964732 3 C py 25 1.845782 1 C dxy
129 1.753880 8 H s 70 1.488753 3 C py
Vector 120 Occ=0.000000D+00 E= 3.791889D+00
MO Center= -6.5D-01, 1.4D-01, -1.1D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.259432 1 C s 44 1.957021 2 C px
139 1.907763 9 H s 83 -1.802824 3 C dxy
68 1.750661 3 C s 129 1.675101 8 H s
41 1.634453 2 C py 40 -1.415277 2 C px
6 -1.330567 1 C s 72 -1.304846 3 C s
Vector 121 Occ=0.000000D+00 E= 3.816944D+00
MO Center= -5.6D-01, 6.2D-02, -1.3D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 -2.266925 7 H s 56 2.230253 2 C dyy
129 -2.152754 8 H s 43 1.729348 2 C s
6 1.654162 1 C s 29 1.537939 1 C dzz
83 1.542448 3 C dxy 44 -1.499530 2 C px
14 -1.469386 1 C s 40 1.429976 2 C px
Vector 122 Occ=0.000000D+00 E= 3.828862D+00
MO Center= 3.1D-01, -2.6D-01, 7.0D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 4.494796 9 H s 119 -4.277461 7 H s
82 -4.061050 3 C dxx 54 3.205997 2 C dxy
56 3.094150 2 C dyy 65 -2.321065 3 C px
37 1.683038 2 C py 68 1.668841 3 C s
35 1.637630 2 C s 64 -1.588205 3 C s
Vector 123 Occ=0.000000D+00 E= 3.935972D+00
MO Center= 9.4D-01, -1.2D-01, 9.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 0.905834 2 C s 72 -0.737610 3 C s
55 0.717108 2 C dxz 124 0.703516 7 H pz
144 0.654932 9 H pz 134 0.594320 8 H pz
127 -0.585633 7 H pz 49 -0.519701 2 C dxz
137 -0.521668 8 H pz 86 -0.503580 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.948825D+00
MO Center= -9.6D-01, 2.8D-01, -2.6D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 -0.796476 4 H s 68 0.784055 3 C s
26 0.777901 1 C dxz 92 -0.742850 4 H px
72 0.712474 3 C s 9 -0.690554 1 C pz
43 -0.612843 2 C s 29 0.588289 1 C dzz
102 0.572477 5 H px 20 -0.564596 1 C dxz
Vector 125 Occ=0.000000D+00 E= 3.991038D+00
MO Center= 8.3D-01, -5.5D-01, 1.9D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.217799 2 C s 14 -1.572887 1 C s
10 -1.146730 1 C s 56 0.941954 2 C dyy
53 -0.833457 2 C dxx 72 -0.835771 3 C s
143 -0.764907 9 H py 12 0.686971 1 C py
110 0.649330 6 H s 119 -0.633784 7 H s
Vector 126 Occ=0.000000D+00 E= 3.996528D+00
MO Center= 1.2D+00, -4.2D-01, 7.9D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -1.006615 2 C s 14 0.963860 1 C s
84 0.869993 3 C dxz 144 0.819567 9 H pz
78 -0.808666 3 C dxz 147 -0.746026 9 H pz
57 -0.448397 2 C dyz 10 0.395377 1 C s
124 -0.397040 7 H pz 53 0.392724 2 C dxx
Vector 127 Occ=0.000000D+00 E= 4.010567D+00
MO Center= -3.6D-01, 1.9D-01, 7.0D-04, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.507913 3 C s 43 -2.316115 2 C s
45 1.777960 2 C py 68 -1.645572 3 C s
40 1.458956 2 C px 10 1.395553 1 C s
39 1.366876 2 C s 54 -1.332678 2 C dxy
73 -1.058711 3 C px 56 -0.978025 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.019906D+00
MO Center= 1.2D-01, 6.7D-02, 5.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.404425 3 C s 43 -1.966488 2 C s
45 1.195162 2 C py 54 -1.159062 2 C dxy
10 0.914392 1 C s 40 0.890535 2 C px
39 0.772969 2 C s 68 -0.736425 3 C s
57 0.715150 2 C dyz 28 -0.692779 1 C dyz
Vector 129 Occ=0.000000D+00 E= 4.055089D+00
MO Center= -5.2D-01, 1.8D-01, -3.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.388769 1 C s 39 -3.036029 2 C s
72 -2.851878 3 C s 68 1.542568 3 C s
129 -1.513663 8 H s 119 1.340443 7 H s
36 -1.301993 2 C px 109 -1.295776 6 H s
54 -1.228902 2 C dxy 7 -1.185956 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114882D+00
MO Center= -1.4D+00, 1.2D-01, 6.9D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.959032 1 C pz 114 0.860972 6 H pz
117 -0.840019 6 H pz 28 -0.751704 1 C dyz
20 0.592298 1 C dxz 26 -0.576032 1 C dxz
9 -0.564193 1 C pz 103 -0.479325 5 H py
22 0.470012 1 C dyz 107 -0.468264 5 H pz
Vector 131 Occ=0.000000D+00 E= 4.132503D+00
MO Center= -1.3D+00, 7.1D-01, -4.1D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
12 1.231457 1 C py 72 -1.074223 3 C s
39 1.029267 2 C s 119 0.922744 7 H s
54 -0.877056 2 C dxy 96 -0.871504 4 H py
93 0.857597 4 H py 41 -0.791268 2 C py
10 -0.783874 1 C s 27 0.694127 1 C dyy
Vector 132 Occ=0.000000D+00 E= 4.152798D+00
MO Center= -2.3D-01, -9.8D-02, 3.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.585060 2 C s 119 3.354501 7 H s
10 -3.049174 1 C s 43 -2.957558 2 C s
56 -2.862107 2 C dyy 14 2.713967 1 C s
35 -2.432695 2 C s 82 1.925398 3 C dxx
54 -1.829239 2 C dxy 64 1.751879 3 C s
Vector 133 Occ=0.000000D+00 E= 4.200024D+00
MO Center= 4.5D-01, -5.2D-01, 9.0D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.610979 3 C s 39 -3.330675 2 C s
72 -2.955493 3 C s 43 2.755237 2 C s
64 -1.880613 3 C s 70 1.805972 3 C py
10 -1.675458 1 C s 56 1.591849 2 C dyy
35 1.535070 2 C s 40 -1.512858 2 C px
Vector 134 Occ=0.000000D+00 E= 4.262167D+00
MO Center= -2.9D-01, 6.8D-01, -9.6D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.954387 3 C s 39 -3.368018 2 C s
41 2.337791 2 C py 53 1.960827 2 C dxx
72 -1.969754 3 C s 85 -1.699547 3 C dyy
14 1.682217 1 C s 129 1.299243 8 H s
43 1.271506 2 C s 54 -1.200463 2 C dxy
Vector 135 Occ=0.000000D+00 E= 4.442293D+00
MO Center= 7.6D-03, 4.8D-02, -1.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.482146 1 C s 39 3.234445 2 C s
139 2.760099 9 H s 43 -2.481572 2 C s
68 -2.326349 3 C s 119 -2.152617 7 H s
82 -2.088844 3 C dxx 129 1.788484 8 H s
54 1.352348 2 C dxy 64 -1.299061 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643069D+00
MO Center= 7.3D-01, -3.4D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.315482 1 C s 43 -3.771852 2 C s
129 -2.439442 8 H s 53 -2.003942 2 C dxx
85 2.011353 3 C dyy 68 1.942365 3 C s
35 -1.907340 2 C s 44 1.916722 2 C px
139 -1.852751 9 H s 6 1.699637 1 C s
Vector 137 Occ=0.000000D+00 E= 4.912672D+00
MO Center= 6.4D-02, 3.6D-01, -3.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.207093 1 C s 53 -2.165569 2 C dxx
10 -1.899638 1 C s 139 -1.894121 9 H s
24 1.720426 1 C dxx 7 1.666878 1 C px
36 1.521950 2 C px 82 1.420390 3 C dxx
64 1.406448 3 C s 29 1.355619 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.052579D+00
MO Center= -1.4D+00, 6.8D-01, -2.2D-01, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.366827 1 C pz 22 1.066080 1 C dyz
43 1.025461 2 C s 72 -0.977520 3 C s
99 -0.877411 5 H s 89 0.861084 4 H s
20 -0.855049 1 C dxz 94 0.821158 4 H pz
103 0.600103 5 H py 104 0.568766 5 H pz
Vector 139 Occ=0.000000D+00 E= 5.063987D+00
MO Center= 3.0D-01, -7.1D-01, 8.0D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.849700 2 C px 14 1.766733 1 C s
73 -1.223457 3 C px 66 1.164629 3 C py
130 -1.107381 8 H s 74 -1.029195 3 C py
140 0.937858 9 H s 77 -0.810268 3 C dxy
131 -0.776060 8 H s 121 -0.767809 7 H s
Vector 140 Occ=0.000000D+00 E= 5.182689D+00
MO Center= 2.3D-01, -9.6D-02, 4.9D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.077297 2 C s 54 -2.930696 2 C dxy
37 -2.578100 2 C py 72 -2.389193 3 C s
66 -2.365776 3 C py 119 2.273903 7 H s
83 1.756333 3 C dxy 139 -1.672656 9 H s
39 -1.533461 2 C s 65 1.437165 3 C px
Vector 141 Occ=0.000000D+00 E= 5.217044D+00
MO Center= -2.0D-01, -2.8D-02, 1.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.496329 2 C dyy 119 -2.034523 7 H s
82 -1.913680 3 C dxx 54 1.751393 2 C dxy
35 1.654251 2 C s 64 -1.366095 3 C s
45 1.297005 2 C py 8 1.274788 1 C py
72 1.212195 3 C s 109 1.190162 6 H s
Vector 142 Occ=0.000000D+00 E= 8.654731D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.374703 3 C s 43 5.221941 2 C s
39 -4.729882 2 C s 35 -4.439060 2 C s
68 -3.482257 3 C s 14 -2.758541 1 C s
76 2.293851 3 C dxx 79 2.264534 3 C dyy
81 2.269652 3 C dzz 72 -2.238780 3 C s
Vector 143 Occ=0.000000D+00 E= 8.812193D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.130735 1 C s 6 6.661028 1 C s
21 -3.164835 1 C dyy 23 -3.174218 1 C dzz
18 -3.131042 1 C dxx 27 -2.503090 1 C dyy
24 -2.395575 1 C dxx 29 -2.402891 1 C dzz
43 -2.241510 2 C s 14 1.811455 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948763D+00
MO Center= 6.2D-01, -1.6D-01, 7.3D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.760966 2 C s 68 -5.904714 3 C s
35 4.401101 2 C s 64 -4.265427 3 C s
43 -3.696975 2 C s 72 3.713736 3 C s
50 -2.315549 2 C dyy 52 -2.305320 2 C dzz
47 -2.271455 2 C dxx 10 -2.198316 1 C s
Vector 145 Occ=0.000000D+00 E= 3.465359D+01
MO Center= 6.8D-01, -2.6D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.045259 2 C s 64 -5.084242 3 C s
39 -4.990570 2 C s 68 -4.757602 3 C s
35 -3.411208 2 C s 60 3.332273 3 C s
14 -3.306606 1 C s 31 2.818592 2 C s
72 -2.044169 3 C s 53 2.008319 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532155D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.652148 1 C s 6 5.693247 1 C s
2 -4.390434 1 C s 39 -3.499000 2 C s
27 -2.773924 1 C dyy 23 -2.696178 1 C dzz
21 -2.676361 1 C dyy 18 -2.635375 1 C dxx
24 -2.619358 1 C dxx 29 -2.583792 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561283D+01
MO Center= 6.0D-01, -1.3D-01, 6.8D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.856269 2 C s 68 -6.713103 3 C s
43 -5.413670 2 C s 72 4.839360 3 C s
35 4.171989 2 C s 64 -3.668952 3 C s
31 -3.359085 2 C s 60 3.020626 3 C s
53 -2.484923 2 C dxx 58 -2.270448 2 C dzz
center of mass
--------------
x = 0.05163190 y = -0.00379308 z = 0.00483177
moments of inertia (a.u.)
------------------
69.568581026855 59.738913681372 -19.354414591671
59.738913681372 165.158543097090 9.889743639455
-19.354414591671 9.889743639455 218.400139187243
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137209 -0.068604 -0.068604 -0.000000
1 0 1 0 0.092464 0.046232 0.046232 0.000000
1 0 0 1 -0.021917 -0.010958 -0.010958 0.000000
2 2 0 0 -14.579450 -58.007190 -58.007190 101.434929
2 1 1 0 0.027237 17.855000 17.855000 -35.682763
2 1 0 1 0.202479 -5.968734 -5.968734 12.139948
2 0 2 0 -14.241592 -28.899103 -28.899103 43.556614
2 0 1 1 -0.146276 3.042034 3.042034 -6.230343
2 0 0 2 -16.383279 -11.763873 -11.763873 7.144466
Task times cpu: 17.7s wall: 17.8s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17388013 0.38063658 -0.14409617
2 C 6.0000 0.31652488 0.35067558 0.00510583
3 C 6.0000 1.05037088 -0.74546742 0.15670683
4 H 1.0000 -1.46589413 0.77761758 -1.11898417
5 H 1.0000 -1.62640713 1.03283658 0.60737183
6 H 1.0000 -1.60693513 -0.61338742 -0.03517317
7 H 1.0000 0.81600188 1.31485358 -0.00571117
8 H 1.0000 0.60058788 -1.73085142 0.17600783
9 H 1.0000 2.12455288 -0.69613742 0.27018983
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8636148416
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22838
12 Bend 2 1 5 110.81266
13 Bend 2 1 6 111.53987
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62066
18 Bend 4 1 6 108.32887
19 Bend 5 1 6 108.12102
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -116.58219
24 Torsion 3 2 1 5 124.99782
25 Torsion 3 2 1 6 4.48326
26 Torsion 4 1 2 7 63.97584
27 Torsion 5 1 2 7 -54.44415
28 Torsion 6 1 2 7 -174.95871
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17388013 0.38063658 -0.14409617
C 0.31652488 0.35067558 0.00510583
C 1.05037088 -0.74546742 0.15670683
H -1.46589413 0.77761758 -1.11898417
H -1.62640713 1.03283658 0.60737183
H -1.60693513 -0.61338742 -0.03517317
H 0.81600188 1.31485358 -0.00571117
H 0.60058788 -1.73085142 0.17600783
H 2.12455288 -0.69613742 0.27018983
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1262.7
Time prior to 1st pass: 1262.7
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9515234566 -1.89D+02 4.04D-04 8.14D-03 1266.9
d= 0,ls=0.0,diis 2 -117.9530224937 -1.50D-03 5.37D-05 5.35D-05 1271.5
d= 0,ls=0.0,diis 3 -117.9530377631 -1.53D-05 1.16D-05 1.69D-06 1275.6
d= 0,ls=0.0,diis 4 -117.9530375741 1.89D-07 5.99D-06 3.39D-06 1280.0
Total DFT energy = -117.953037574119
One electron energy = -297.141032406579
Coulomb energy = 126.832888096980
Exchange-Corr. energy = -18.508508106092
Nuclear repulsion energy = 70.863614841573
Numeric. integr. density = 23.999997590832
Total iterative time = 17.2s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017927D+01
MO Center= 3.2D-01, 3.5D-01, 5.2D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564835 2 C s 31 0.452875 2 C s
39 0.068667 2 C s 43 -0.057496 2 C s
72 0.035526 3 C s 35 0.029860 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016970D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452963 1 C s
10 0.059208 1 C s 6 0.035732 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016311D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564853 3 C s 60 0.452962 3 C s
68 0.057720 3 C s 64 0.036856 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911033D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343855 2 C s 64 0.256321 3 C s
6 0.252742 1 C s 39 0.139846 2 C s
31 -0.128668 2 C s 68 0.098134 3 C s
60 -0.096661 3 C s 2 -0.093479 1 C s
30 -0.086650 2 C s 10 0.079712 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898900D-01
MO Center= -2.6D-01, 1.3D-02, -2.7D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341961 1 C s 64 -0.306998 3 C s
10 0.148788 1 C s 2 -0.126122 1 C s
68 -0.118412 3 C s 36 -0.111880 2 C px
60 0.110442 3 C s 1 -0.084146 1 C s
99 0.083350 5 H s 89 0.082491 4 H s
Vector 6 Occ=2.000000D+00 E=-5.579145D-01
MO Center= 3.8D-01, -8.1D-02, 4.5D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300908 2 C s 64 -0.232598 3 C s
119 0.140333 7 H s 39 0.132555 2 C s
6 -0.129856 1 C s 129 -0.116707 8 H s
66 0.114946 3 C py 118 0.114534 7 H s
68 -0.110338 3 C s 31 -0.101676 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717391D-01
MO Center= 4.5D-01, -6.7D-02, 5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204429 3 C px 139 0.171890 9 H s
37 0.158763 2 C py 61 0.151068 3 C px
8 0.126401 1 C py 138 0.125242 9 H s
119 0.121922 7 H s 33 0.117397 2 C py
69 0.097657 3 C px 7 -0.091539 1 C px
Vector 8 Occ=2.000000D+00 E=-4.268234D-01
MO Center= 2.0D-02, -3.9D-01, 3.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225486 3 C py 129 -0.182048 8 H s
36 0.175486 2 C px 62 0.165822 3 C py
7 -0.160194 1 C px 109 0.132431 6 H s
128 -0.125221 8 H s 32 0.123062 2 C px
37 -0.121161 2 C py 70 0.117442 3 C py
Vector 9 Occ=2.000000D+00 E=-4.171379D-01
MO Center= -1.2D+00, 5.6D-01, -2.0D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276188 1 C pz 89 -0.204512 4 H s
5 0.196943 1 C pz 99 0.185182 5 H s
13 0.165828 1 C pz 88 -0.143815 4 H s
98 0.129940 5 H s 38 0.107237 2 C pz
90 -0.092294 4 H s 100 0.085431 5 H s
Vector 10 Occ=2.000000D+00 E=-3.768945D-01
MO Center= -5.6D-01, 1.2D-01, -2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226941 1 C py 109 -0.180552 6 H s
4 0.163566 1 C py 65 -0.152359 3 C px
12 0.150328 1 C py 99 0.138303 5 H s
37 -0.132817 2 C py 108 -0.124026 6 H s
139 -0.116970 9 H s 61 -0.110967 3 C px
Vector 11 Occ=2.000000D+00 E=-3.501860D-01
MO Center= 3.5D-01, -6.0D-02, 4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178365 1 C px 119 -0.176271 7 H s
36 -0.171434 2 C px 129 -0.146040 8 H s
139 0.138505 9 H s 118 -0.130330 7 H s
37 -0.126752 2 C py 3 0.123396 1 C px
65 0.123503 3 C px 32 -0.117639 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631137D-01
MO Center= 5.3D-01, -1.7D-01, 5.6D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274138 3 C pz 38 0.252649 2 C pz
71 0.235520 3 C pz 42 0.209976 2 C pz
63 0.183100 3 C pz 34 0.167323 2 C pz
89 0.098638 4 H s 99 -0.090508 5 H s
90 0.083609 4 H s 9 -0.078642 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.686827D-03
MO Center= -6.1D-01, 5.3D-01, -7.0D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.152310 1 C s 43 -3.713617 2 C s
72 2.464968 3 C s 44 1.836787 2 C px
121 -1.655139 7 H s 45 1.293238 2 C py
101 -1.041551 5 H s 131 -1.032707 8 H s
91 -1.018281 4 H s 111 -0.981107 6 H s
Vector 14 Occ=0.000000D+00 E= 7.563847D-04
MO Center= 5.7D-01, -3.2D-01, 3.5D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.835882 2 C pz 75 -0.816058 3 C pz
91 0.559999 4 H s 42 0.425819 2 C pz
101 -0.364885 5 H s 71 -0.356026 3 C pz
38 0.275668 2 C pz 72 0.251462 3 C s
67 -0.224685 3 C pz 14 -0.203644 1 C s
Vector 15 Occ=0.000000D+00 E= 1.556399D-02
MO Center= 4.8D-01, 3.2D-01, 4.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.070551 1 C s 121 2.234206 7 H s
43 -1.844142 2 C s 141 1.804578 9 H s
72 -1.633658 3 C s 111 -1.634518 6 H s
45 -0.849597 2 C py 91 -0.676800 4 H s
73 -0.639445 3 C px 101 -0.614326 5 H s
Vector 16 Occ=0.000000D+00 E= 1.734290D-02
MO Center= 4.8D-01, -1.1D+00, 1.6D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.035655 3 C s 43 -4.355644 2 C s
131 -2.548561 8 H s 141 -1.148949 9 H s
101 1.099257 5 H s 121 0.990174 7 H s
91 0.927142 4 H s 73 -0.536744 3 C px
45 0.509522 2 C py 15 0.482415 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505527D-02
MO Center= -1.3D+00, 1.5D+00, -4.3D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 3.613383 4 H s 101 -3.307854 5 H s
17 1.616290 1 C pz 43 -1.518177 2 C s
72 1.421506 3 C s 46 -0.544332 2 C pz
45 0.490549 2 C py 111 -0.406459 6 H s
73 -0.361002 3 C px 14 0.301981 1 C s
Vector 18 Occ=0.000000D+00 E= 4.486389D-02
MO Center= 7.3D-01, -8.2D-02, 1.1D-01, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.697016 9 H s 121 5.339332 7 H s
131 4.339083 8 H s 73 3.809844 3 C px
45 -3.093874 2 C py 44 -2.872718 2 C px
74 2.269555 3 C py 43 -2.223656 2 C s
101 -1.589876 5 H s 91 -1.406511 4 H s
Vector 19 Occ=0.000000D+00 E= 5.576310D-02
MO Center= -9.5D-01, -1.1D+00, 1.2D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.582333 6 H s 131 -4.084361 8 H s
72 -3.877719 3 C s 43 3.341967 2 C s
101 -2.347215 5 H s 141 2.174676 9 H s
16 2.092120 1 C py 91 -1.870546 4 H s
74 -1.817189 3 C py 45 -1.736215 2 C py
Vector 20 Occ=0.000000D+00 E= 7.875163D-02
MO Center= -4.5D-01, 1.5D-01, 9.6D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.056730 2 C s 72 -11.261279 3 C s
14 -7.696195 1 C s 45 -4.974552 2 C py
121 4.505699 7 H s 15 -3.267948 1 C px
16 3.043613 1 C py 73 2.706159 3 C px
44 -2.535978 2 C px 111 2.072601 6 H s
Vector 21 Occ=0.000000D+00 E= 8.757889D-02
MO Center= 5.9D-01, -4.7D-01, 7.2D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.226712 2 C s 72 -2.458838 3 C s
101 -1.826574 5 H s 91 1.525319 4 H s
14 -1.485985 1 C s 75 1.208353 3 C pz
45 -1.125062 2 C py 121 0.805941 7 H s
73 0.585452 3 C px 17 0.558153 1 C pz
Vector 22 Occ=0.000000D+00 E= 9.277115D-02
MO Center= -7.4D-01, -1.6D-01, -1.3D-01, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 4.674162 2 C s 17 3.658058 1 C pz
72 -3.648652 3 C s 46 -2.336183 2 C pz
101 -2.275620 5 H s 45 -1.903808 2 C py
91 1.740150 4 H s 14 -1.625224 1 C s
100 -1.178080 5 H s 90 1.156847 4 H s
Vector 23 Occ=0.000000D+00 E= 9.847614D-02
MO Center= -3.7D-01, 1.1D+00, -1.6D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 24.914941 2 C s 14 -17.877906 1 C s
72 -11.717770 3 C s 45 -5.875844 2 C py
73 5.864694 3 C px 44 -5.675364 2 C px
15 -5.276768 1 C px 121 5.300394 7 H s
141 -4.743280 9 H s 131 3.748911 8 H s
Vector 24 Occ=0.000000D+00 E= 1.116456D-01
MO Center= 6.0D-01, -1.3D-01, 5.3D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.166365 2 C s 14 -11.772670 1 C s
44 -5.829768 2 C px 72 -4.630010 3 C s
73 4.556831 3 C px 74 -2.554595 3 C py
121 2.324822 7 H s 111 2.256038 6 H s
141 -2.021582 9 H s 15 -1.925354 1 C px
Vector 25 Occ=0.000000D+00 E= 1.218365D-01
MO Center= -8.6D-01, 5.4D-01, -9.2D-02, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.360382 1 C s 72 4.329992 3 C s
43 -3.775492 2 C s 111 -3.554006 6 H s
44 3.495541 2 C px 101 -2.692459 5 H s
45 2.650166 2 C py 91 -2.470164 4 H s
141 -2.265352 9 H s 121 -2.166098 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377718D-01
MO Center= 3.0D-01, 1.1D-01, 1.9D-03, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.762410 1 C s 72 -14.548915 3 C s
44 11.748482 2 C px 15 6.642671 1 C px
74 -5.962419 3 C py 121 -5.257222 7 H s
91 2.650474 4 H s 16 -2.480983 1 C py
101 2.477705 5 H s 131 -2.151212 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383180D-01
MO Center= 2.0D-01, -2.7D-01, 7.4D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.993455 1 C s 43 -6.989528 2 C s
72 -6.931735 3 C s 44 6.393623 2 C px
74 -5.033263 3 C py 131 -4.829386 8 H s
111 -3.617582 6 H s 121 3.063705 7 H s
15 2.950945 1 C px 141 2.246773 9 H s
Vector 28 Occ=0.000000D+00 E= 1.452019D-01
MO Center= 1.0D-01, -3.0D-01, 5.0D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.778048 3 C s 101 4.256120 5 H s
91 -3.537963 4 H s 131 -3.265369 8 H s
43 -2.966804 2 C s 17 -2.491730 1 C pz
111 2.159061 6 H s 141 -1.809751 9 H s
68 -1.783200 3 C s 75 1.751438 3 C pz
Vector 29 Occ=0.000000D+00 E= 1.460962D-01
MO Center= 6.3D-01, -1.2D+00, -3.6D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 8.753831 3 C s 43 -6.440920 2 C s
131 -5.992755 8 H s 111 3.648615 6 H s
44 3.155791 2 C px 91 2.842392 4 H s
68 -2.768441 3 C s 74 -2.573153 3 C py
15 2.011819 1 C px 141 -1.990094 9 H s
Vector 30 Occ=0.000000D+00 E= 1.598493D-01
MO Center= 7.5D-01, 3.0D-01, 3.8D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.236278 3 C s 45 11.025226 2 C py
73 -9.843209 3 C px 14 -9.568806 1 C s
121 -9.594741 7 H s 141 9.113319 9 H s
131 -5.940749 8 H s 43 4.276452 2 C s
15 -3.495306 1 C px 16 -2.973596 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669020D-01
MO Center= -4.5D-01, 3.3D-02, -1.1D-01, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.460649 3 C s 43 -38.539106 2 C s
45 17.201958 2 C py 44 -16.413661 2 C px
74 14.624695 3 C py 14 -12.872278 1 C s
111 -10.825372 6 H s 16 -8.225498 1 C py
131 7.566765 8 H s 15 -4.984254 1 C px
Vector 32 Occ=0.000000D+00 E= 1.869888D-01
MO Center= -1.1D+00, 9.2D-01, 6.4D-02, r^2= 9.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 3.398384 3 C s 101 -3.091289 5 H s
43 -3.044635 2 C s 100 2.517390 5 H s
91 2.260591 4 H s 90 -1.859311 4 H s
13 -1.709871 1 C pz 73 -1.570147 3 C px
131 -1.506980 8 H s 14 -1.498010 1 C s
Vector 33 Occ=0.000000D+00 E= 1.973744D-01
MO Center= 8.2D-02, -1.4D-01, -8.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.353185 3 C s 43 -17.041184 2 C s
14 -6.959450 1 C s 73 -6.540975 3 C px
44 -5.705646 2 C px 45 4.926777 2 C py
141 4.116377 9 H s 74 2.913815 3 C py
131 -2.919798 8 H s 120 2.341838 7 H s
Vector 34 Occ=0.000000D+00 E= 2.083821D-01
MO Center= 1.5D-01, -2.7D-01, 3.0D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.554792 1 C s 43 -26.358938 2 C s
44 16.662542 2 C px 15 10.210925 1 C px
74 -5.504298 3 C py 131 -4.055611 8 H s
72 -4.019912 3 C s 68 3.864597 3 C s
130 -3.535130 8 H s 45 -2.043858 2 C py
Vector 35 Occ=0.000000D+00 E= 2.244778D-01
MO Center= 3.4D-01, -1.5D-03, 6.4D-03, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.648601 2 C s 72 -58.292689 3 C s
45 -20.714920 2 C py 14 -19.761518 1 C s
74 -10.926222 3 C py 73 6.631908 3 C px
121 6.585310 7 H s 16 5.986865 1 C py
39 -4.432190 2 C s 15 -4.263769 1 C px
Vector 36 Occ=0.000000D+00 E= 2.612975D-01
MO Center= -3.7D-02, 2.5D-01, -3.4D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.687177 1 C s 44 15.369640 2 C px
72 -11.549120 3 C s 74 -7.016958 3 C py
121 -6.763273 7 H s 15 6.454738 1 C px
73 -6.323285 3 C px 131 -5.820475 8 H s
141 5.827851 9 H s 43 -4.878771 2 C s
Vector 37 Occ=0.000000D+00 E= 2.908215D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.183422 1 C s 72 -22.187333 3 C s
45 -8.692834 2 C py 10 7.788643 1 C s
73 6.951221 3 C px 90 -5.373565 4 H s
100 -5.226740 5 H s 39 -5.173199 2 C s
44 4.501181 2 C px 110 -4.430211 6 H s
Vector 38 Occ=0.000000D+00 E= 3.501414D-01
MO Center= 3.3D-01, -1.8D-01, 4.0D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -20.980060 2 C s 14 19.224629 1 C s
72 16.250820 3 C s 45 13.562275 2 C py
73 -13.259563 3 C px 44 12.306582 2 C px
121 -8.832251 7 H s 141 7.247378 9 H s
131 -6.974846 8 H s 10 5.614876 1 C s
Vector 39 Occ=0.000000D+00 E= 3.763075D-01
MO Center= 2.8D-01, -2.8D-01, 6.8D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.066589 3 C s 68 8.670053 3 C s
39 -7.429737 2 C s 14 5.996716 1 C s
44 5.256579 2 C px 74 -4.407300 3 C py
43 4.271776 2 C s 41 3.907958 2 C py
70 3.900008 3 C py 45 -2.968486 2 C py
Vector 40 Occ=0.000000D+00 E= 4.059965D-01
MO Center= 2.8D-01, -1.6D-01, 2.2D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.342989 2 C s 68 -6.558226 3 C s
14 -5.922345 1 C s 72 -5.528874 3 C s
45 -4.084483 2 C py 44 -2.661132 2 C px
15 -2.450362 1 C px 121 2.263656 7 H s
64 2.222925 3 C s 39 -1.948551 2 C s
Vector 41 Occ=0.000000D+00 E= 4.342754D-01
MO Center= -1.1D+00, 1.3D-01, 4.9D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.936847 2 C s 14 -4.453404 1 C s
39 -2.888754 2 C s 90 2.551198 4 H s
17 2.437585 1 C pz 10 -1.915137 1 C s
73 -1.840715 3 C px 141 1.679544 9 H s
91 1.381467 4 H s 74 -1.301949 3 C py
Vector 42 Occ=0.000000D+00 E= 4.389358D-01
MO Center= -2.5D-01, 1.3D-01, -1.6D-01, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 17.976100 2 C s 14 -12.015602 1 C s
72 -9.182317 3 C s 10 -5.693261 1 C s
74 -4.140666 3 C py 39 -4.021048 2 C s
141 3.205919 9 H s 131 -3.173481 8 H s
100 2.814959 5 H s 130 -2.602750 8 H s
Vector 43 Occ=0.000000D+00 E= 4.592937D-01
MO Center= 7.8D-01, 2.4D-01, 5.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.853940 1 C s 39 -6.637077 2 C s
121 -3.464569 7 H s 120 -3.395473 7 H s
43 3.116946 2 C s 44 2.962847 2 C px
10 2.648543 1 C s 45 2.526001 2 C py
72 2.520303 3 C s 140 -2.039403 9 H s
Vector 44 Occ=0.000000D+00 E= 4.763242D-01
MO Center= -8.9D-01, 2.4D-01, -9.7D-02, r^2= 6.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.388182 3 C s 43 9.864912 2 C s
45 -6.875260 2 C py 16 5.180383 1 C py
111 4.957879 6 H s 68 -4.763376 3 C s
74 -4.447168 3 C py 44 4.240256 2 C px
131 -4.038973 8 H s 10 -3.720149 1 C s
Vector 45 Occ=0.000000D+00 E= 5.058099D-01
MO Center= -5.4D-01, 3.2D-01, 3.8D-02, r^2= 5.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -5.253569 3 C s 43 4.967824 2 C s
10 -2.062360 1 C s 13 -1.906791 1 C pz
45 -1.628396 2 C py 100 1.312507 5 H s
101 -1.172114 5 H s 14 -1.041984 1 C s
90 -0.969770 4 H s 17 0.915711 1 C pz
Vector 46 Occ=0.000000D+00 E= 5.100869D-01
MO Center= 2.2D-01, -1.2D-01, -8.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.565553 1 C s 43 -12.890699 2 C s
72 10.513591 3 C s 39 -5.536944 2 C s
14 5.299398 1 C s 6 -4.251470 1 C s
130 -2.792062 8 H s 27 -2.348169 1 C dyy
120 2.332421 7 H s 29 -2.187509 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.281182D-01
MO Center= 5.6D-01, -1.5D-01, 3.9D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 2.163772 3 C s 43 -1.750814 2 C s
45 1.226938 2 C py 13 -0.956156 1 C pz
17 0.783074 1 C pz 91 0.781538 4 H s
46 -0.708763 2 C pz 84 0.588355 3 C dxz
121 -0.588832 7 H s 100 0.582478 5 H s
Vector 48 Occ=0.000000D+00 E= 5.389008D-01
MO Center= 2.5D-01, -5.9D-01, 5.5D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 12.970845 3 C s 68 -11.337104 3 C s
39 8.988380 2 C s 43 -8.082503 2 C s
10 -4.730827 1 C s 64 3.595785 3 C s
44 -3.462837 2 C px 35 -3.035412 2 C s
14 -2.977910 1 C s 121 2.658103 7 H s
Vector 49 Occ=0.000000D+00 E= 5.529123D-01
MO Center= 6.2D-01, -7.5D-03, 4.5D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.774291 2 C s 72 -12.642227 3 C s
10 7.126114 1 C s 68 -6.317021 3 C s
14 -3.928519 1 C s 140 3.659339 9 H s
45 -3.610123 2 C py 39 -3.569371 2 C s
74 -2.731934 3 C py 6 -2.369476 1 C s
Vector 50 Occ=0.000000D+00 E= 5.601513D-01
MO Center= -6.8D-03, -1.6D-01, -1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.324982 1 C pz 91 -2.211810 4 H s
90 2.081481 4 H s 43 1.787518 2 C s
101 1.655768 5 H s 39 -1.583295 2 C s
100 -1.382564 5 H s 14 -1.328184 1 C s
71 1.277111 3 C pz 17 -1.034633 1 C pz
Vector 51 Occ=0.000000D+00 E= 5.627487D-01
MO Center= -6.8D-01, 6.3D-01, 2.9D-02, r^2= 7.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.944755 1 C s 44 8.113754 2 C px
72 -7.716552 3 C s 10 5.587887 1 C s
68 4.342494 3 C s 39 4.245265 2 C s
43 -4.234410 2 C s 15 4.082798 1 C px
74 -3.343960 3 C py 100 -2.791493 5 H s
Vector 52 Occ=0.000000D+00 E= 5.862864D-01
MO Center= -5.7D-01, -5.7D-01, 2.5D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.570189 2 C s 72 -15.099890 3 C s
10 -10.501853 1 C s 45 -5.550179 2 C py
14 -5.303550 1 C s 68 4.871574 3 C s
110 4.496534 6 H s 39 -3.426205 2 C s
6 2.882089 1 C s 131 2.471906 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004599D-01
MO Center= -2.5D-02, 1.8D-01, -8.7D-02, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 -2.160620 4 H s 101 2.135228 5 H s
13 2.082245 1 C pz 43 2.030183 2 C s
71 -1.378005 3 C pz 42 1.366140 2 C pz
39 -1.290613 2 C s 72 -1.296537 3 C s
100 -1.226640 5 H s 46 -1.219690 2 C pz
Vector 54 Occ=0.000000D+00 E= 6.076571D-01
MO Center= -2.4D-01, 1.7D-01, 3.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.227367 2 C s 72 -19.943681 3 C s
39 -15.722629 2 C s 10 10.541353 1 C s
45 -6.272361 2 C py 68 4.056666 3 C s
14 -3.970147 1 C s 35 3.887403 2 C s
11 3.449006 1 C px 15 -3.405308 1 C px
Vector 55 Occ=0.000000D+00 E= 6.410175D-01
MO Center= 4.7D-01, 5.0D-02, -6.9D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.831817 1 C pz 43 -1.400785 2 C s
90 1.398670 4 H s 10 -1.318867 1 C s
42 -1.107865 2 C pz 39 0.964253 2 C s
72 0.959070 3 C s 100 -0.792855 5 H s
46 0.582079 2 C pz 99 -0.455404 5 H s
Vector 56 Occ=0.000000D+00 E= 6.755010D-01
MO Center= 5.0D-01, -1.0D-01, 5.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 2.199882 1 C s 43 -1.996600 2 C s
44 1.513492 2 C px 42 1.242304 2 C pz
13 -1.217872 1 C pz 73 -1.134477 3 C px
39 1.078516 2 C s 130 -0.854491 8 H s
41 0.788468 2 C py 120 -0.770218 7 H s
Vector 57 Occ=0.000000D+00 E= 6.882022D-01
MO Center= 8.2D-01, -2.5D-01, 1.2D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.344754 1 C s 43 -16.151564 2 C s
44 11.139079 2 C px 73 -9.056816 3 C px
45 8.772201 2 C py 72 8.223154 3 C s
120 -6.420929 7 H s 121 -5.917861 7 H s
130 -5.759810 8 H s 131 -4.535009 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046105D-01
MO Center= -8.6D-01, 2.5D-01, -1.0D-01, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.182725 1 C s 10 -10.055122 1 C s
72 -8.471597 3 C s 43 -8.061187 2 C s
44 5.168585 2 C px 15 4.611159 1 C px
40 -4.556997 2 C px 11 -4.027484 1 C px
45 -3.916618 2 C py 39 3.775484 2 C s
Vector 59 Occ=0.000000D+00 E= 7.246850D-01
MO Center= 7.2D-01, -2.0D-01, 9.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.659675 3 C s 43 22.565015 2 C s
39 -15.703007 2 C s 68 15.591708 3 C s
45 -7.540123 2 C py 74 -6.851244 3 C py
41 6.767365 2 C py 70 6.605590 3 C py
44 5.850460 2 C px 40 -5.264511 2 C px
Vector 60 Occ=0.000000D+00 E= 7.820115D-01
MO Center= -2.0D-01, 3.8D-01, -2.5D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.497185 1 C s 72 -4.421258 3 C s
41 3.893720 2 C py 43 -3.631816 2 C s
45 -2.948402 2 C py 68 2.927653 3 C s
119 -2.307167 7 H s 12 -2.104503 1 C py
39 2.006941 2 C s 121 1.868805 7 H s
Vector 61 Occ=0.000000D+00 E= 7.998149D-01
MO Center= 2.6D-01, -2.4D-01, 7.7D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.496942 2 C s 10 -4.932572 1 C s
69 4.144061 3 C px 72 4.023242 3 C s
40 -3.802573 2 C px 43 -3.800965 2 C s
68 -3.704046 3 C s 41 -3.456460 2 C py
73 -2.859379 3 C px 45 2.372598 2 C py
Vector 62 Occ=0.000000D+00 E= 8.588200D-01
MO Center= -1.4D+00, 3.5D-01, -1.8D-01, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
69 -0.767329 3 C px 40 0.757373 2 C px
96 -0.703062 4 H py 117 0.693306 6 H pz
106 0.607688 5 H py 10 0.583554 1 C s
41 0.548632 2 C py 14 0.502990 1 C s
72 -0.385663 3 C s 68 0.382869 3 C s
Vector 63 Occ=0.000000D+00 E= 9.144507D-01
MO Center= 1.0D+00, -9.6D-01, 1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.039151 1 C s 69 3.746126 3 C px
40 -3.616610 2 C px 43 -3.377641 2 C s
44 2.887394 2 C px 70 2.225491 3 C py
39 1.963444 2 C s 72 -1.866798 3 C s
139 -1.816236 9 H s 11 -1.518830 1 C px
Vector 64 Occ=0.000000D+00 E= 9.325928D-01
MO Center= 1.4D-01, 9.2D-02, -4.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.048326 1 C s 39 -1.731824 2 C s
72 1.553437 3 C s 42 1.240914 2 C pz
71 -1.175338 3 C pz 43 -0.948961 2 C s
40 0.918993 2 C px 86 -0.888049 3 C dyz
147 0.825861 9 H pz 45 0.796367 2 C py
Vector 65 Occ=0.000000D+00 E= 9.416310D-01
MO Center= 2.8D-01, -3.4D-02, 3.0D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.686219 1 C s 72 6.031226 3 C s
40 5.762493 2 C px 39 -5.526181 2 C s
11 3.165976 1 C px 45 3.028709 2 C py
14 -2.110615 1 C s 120 -1.797701 7 H s
69 -1.599226 3 C px 43 -1.191816 2 C s
Vector 66 Occ=0.000000D+00 E= 1.005310D+00
MO Center= 1.8D-01, -1.5D-01, 3.2D-03, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.368630 1 C dyz 99 -1.038338 5 H s
89 0.897185 4 H s 14 -0.837617 1 C s
26 -0.809408 1 C dxz 39 0.789145 2 C s
137 -0.784232 8 H pz 86 -0.754902 3 C dyz
71 0.709609 3 C pz 147 -0.675016 9 H pz
Vector 67 Occ=0.000000D+00 E= 1.012528D+00
MO Center= 5.4D-01, -4.7D-02, 6.2D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.681639 2 C pz 71 -1.308847 3 C pz
127 -1.134356 7 H pz 10 -1.114774 1 C s
39 1.109749 2 C s 137 0.962694 8 H pz
13 -0.910770 1 C pz 84 0.597656 3 C dxz
26 -0.484418 1 C dxz 40 -0.429017 2 C px
Vector 68 Occ=0.000000D+00 E= 1.055507D+00
MO Center= -4.6D-02, -1.1D-03, 1.8D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.826054 2 C s 10 -7.804547 1 C s
41 -4.495453 2 C py 35 -3.676733 2 C s
43 -2.922846 2 C s 6 2.626624 1 C s
68 -2.613961 3 C s 72 2.412129 3 C s
58 -2.340840 2 C dzz 27 2.156370 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096079D+00
MO Center= -7.8D-01, 3.7D-02, -7.3D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.246826 2 C s 72 -6.412516 3 C s
14 -4.516953 1 C s 45 -3.827523 2 C py
39 -3.781415 2 C s 12 -3.517286 1 C py
68 -2.534445 3 C s 16 2.438858 1 C py
41 2.256260 2 C py 111 2.251877 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106416D+00
MO Center= -2.3D-01, -1.5D-01, 5.8D-03, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.525928 1 C pz 99 -1.780267 5 H s
89 1.712369 4 H s 86 1.505963 3 C dyz
28 1.491605 1 C dyz 84 -1.384326 3 C dxz
42 -1.296255 2 C pz 10 1.111068 1 C s
17 -1.055487 1 C pz 26 -0.875961 1 C dxz
Vector 71 Occ=0.000000D+00 E= 1.135912D+00
MO Center= 3.2D-02, -2.3D-01, 2.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.226259 1 C s 43 -5.483066 2 C s
68 4.133181 3 C s 40 -3.754223 2 C px
70 3.634457 3 C py 44 2.794236 2 C px
41 2.764010 2 C py 35 -2.317750 2 C s
12 -2.130604 1 C py 10 -2.037142 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161450D+00
MO Center= -3.7D-01, -4.1D-02, 3.0D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.900828 1 C pz 84 1.430812 3 C dxz
26 1.184334 1 C dxz 55 0.996427 2 C dxz
42 -0.965826 2 C pz 100 -0.900672 5 H s
90 0.880180 4 H s 43 -0.867607 2 C s
89 0.822606 4 H s 68 0.816375 3 C s
Vector 73 Occ=0.000000D+00 E= 1.175191D+00
MO Center= -8.9D-01, 2.3D-01, -8.8D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.212252 2 C s 72 -5.425031 3 C s
10 -5.004682 1 C s 11 -3.963928 1 C px
35 2.827733 2 C s 56 2.460004 2 C dyy
64 -2.328912 3 C s 14 -2.309436 1 C s
41 -2.058474 2 C py 53 1.828155 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.195112D+00
MO Center= -2.6D-01, 1.1D-01, -9.3D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.487067 1 C s 68 4.183641 3 C s
12 -2.713222 1 C py 39 -2.683423 2 C s
64 -2.204596 3 C s 45 2.061930 2 C py
82 -1.958438 3 C dxx 120 -1.834868 7 H s
14 1.648738 1 C s 72 1.561684 3 C s
Vector 75 Occ=0.000000D+00 E= 1.239130D+00
MO Center= -6.9D-02, 7.9D-02, -6.1D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.294157 3 C s 39 -2.874182 2 C s
64 -2.739383 3 C s 69 -2.126329 3 C px
87 -1.912199 3 C dzz 85 -1.726408 3 C dyy
41 1.670595 2 C py 82 -1.658409 3 C dxx
86 1.507465 3 C dyz 89 -1.354638 4 H s
Vector 76 Occ=0.000000D+00 E= 1.255119D+00
MO Center= 1.3D-01, 5.0D-02, 3.4D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 9.264901 3 C s 64 -3.311654 3 C s
39 -2.846248 2 C s 10 -2.443598 1 C s
69 -2.398222 3 C px 85 -2.361431 3 C dyy
82 -2.178105 3 C dxx 41 2.074053 2 C py
87 -2.033547 3 C dzz 72 -1.989941 3 C s
Vector 77 Occ=0.000000D+00 E= 1.298059D+00
MO Center= 3.1D-01, -1.1D-01, 3.6D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 8.143730 3 C s 72 -7.540256 3 C s
10 -6.592828 1 C s 43 5.968607 2 C s
39 -5.142868 2 C s 40 -3.604731 2 C px
11 -3.429078 1 C px 70 3.215891 3 C py
41 2.571904 2 C py 35 2.211179 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302832D+00
MO Center= -3.7D-01, 7.6D-01, -7.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.003370 1 C s 40 7.272466 2 C px
72 6.599194 3 C s 68 -6.371309 3 C s
43 -4.581573 2 C s 70 -2.175678 3 C py
41 -2.159127 2 C py 11 2.101957 1 C px
44 -1.958895 2 C px 45 1.798293 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386488D+00
MO Center= -1.7D-02, 3.7D-02, -2.9D-03, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.237197 2 C s 43 -17.648095 2 C s
72 13.705467 3 C s 68 -8.483079 3 C s
41 -4.465725 2 C py 35 -4.104918 2 C s
58 -3.664611 2 C dzz 45 3.281875 2 C py
56 -3.003381 2 C dyy 74 2.949826 3 C py
Vector 80 Occ=0.000000D+00 E= 1.390898D+00
MO Center= -5.0D-01, 4.8D-01, -4.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.383235 1 C pz 39 2.254192 2 C s
43 -1.950062 2 C s 57 1.942074 2 C dyz
90 1.722711 4 H s 100 -1.714813 5 H s
84 -1.616571 3 C dxz 89 1.482427 4 H s
72 1.463818 3 C s 99 -1.461661 5 H s
Vector 81 Occ=0.000000D+00 E= 1.412100D+00
MO Center= -4.4D-01, 1.6D-01, -1.3D-01, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.943522 3 C s 43 -4.996985 2 C s
10 -3.138439 1 C s 109 -2.881511 6 H s
44 -2.842848 2 C px 27 2.712411 1 C dyy
74 2.379622 3 C py 6 2.317712 1 C s
12 -2.197720 1 C py 24 2.073474 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426246D+00
MO Center= 3.8D-01, 9.7D-02, 1.7D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.290539 3 C s 72 -4.486443 3 C s
43 3.994226 2 C s 70 3.823905 3 C py
41 3.592704 2 C py 10 -2.708515 1 C s
83 -2.486604 3 C dxy 129 2.173041 8 H s
39 -2.088441 2 C s 40 -1.897013 2 C px
Vector 83 Occ=0.000000D+00 E= 1.441900D+00
MO Center= -8.3D-01, 1.1D-01, -4.9D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.277036 1 C dyz 99 -2.427469 5 H s
89 2.414223 4 H s 57 -2.179041 2 C dyz
13 1.910032 1 C pz 55 1.502592 2 C dxz
86 -1.388679 3 C dyz 101 1.207233 5 H s
26 1.141634 1 C dxz 9 1.113496 1 C pz
Vector 84 Occ=0.000000D+00 E= 1.450522D+00
MO Center= -4.0D-01, -2.7D-01, -6.0D-03, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.457619 1 C s 39 -7.239572 2 C s
72 -5.279093 3 C s 43 4.909458 2 C s
29 -4.662723 1 C dzz 6 -4.194376 1 C s
68 3.806422 3 C s 24 -3.473747 1 C dxx
44 2.417658 2 C px 99 2.343920 5 H s
Vector 85 Occ=0.000000D+00 E= 1.478609D+00
MO Center= 5.4D-01, -4.1D-01, 6.9D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.654247 3 C s 10 9.070114 1 C s
72 -7.287643 3 C s 39 -6.456552 2 C s
85 -4.786113 3 C dyy 64 -4.177566 3 C s
35 3.653144 2 C s 6 -3.540941 1 C s
27 -3.063195 1 C dyy 82 -3.006954 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511658D+00
MO Center= 5.9D-01, -1.1D+00, 1.4D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.154131 1 C s 68 7.330193 3 C s
43 -6.379130 2 C s 44 5.991687 2 C px
130 -3.879715 8 H s 39 -3.569242 2 C s
10 3.530015 1 C s 73 -3.236080 3 C px
45 3.006984 2 C py 121 -2.867066 7 H s
Vector 87 Occ=0.000000D+00 E= 1.522991D+00
MO Center= -1.7D-01, 3.1D-01, -7.4D-02, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 3.949729 1 C dxz 39 3.342408 2 C s
43 -2.829674 2 C s 89 -2.807655 4 H s
55 2.681404 2 C dxz 14 2.121966 1 C s
99 2.083139 5 H s 13 -1.726884 1 C pz
45 1.683415 2 C py 72 1.682584 3 C s
Vector 88 Occ=0.000000D+00 E= 1.531009D+00
MO Center= 7.9D-01, 3.0D-01, 1.0D-01, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -9.934428 2 C s 39 9.709932 2 C s
14 7.497131 1 C s 72 5.941241 3 C s
45 5.251404 2 C py 73 -4.814445 3 C px
44 4.477788 2 C px 120 -4.278349 7 H s
121 -2.945441 7 H s 70 -2.735411 3 C py
Vector 89 Occ=0.000000D+00 E= 1.557449D+00
MO Center= -5.7D-01, -7.6D-02, -5.3D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.059840 1 C s 43 -8.129546 2 C s
10 7.775958 1 C s 72 3.638805 3 C s
110 -2.907436 6 H s 39 2.868112 2 C s
129 2.576644 8 H s 68 -2.452757 3 C s
139 -2.462949 9 H s 24 -2.181540 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.596682D+00
MO Center= -8.6D-01, 1.5D-01, -1.0D-01, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.195161 1 C s 72 -7.849286 3 C s
6 6.230446 1 C s 27 4.234854 1 C dyy
10 -3.793850 1 C s 29 3.568250 1 C dzz
99 -3.306358 5 H s 89 -3.111961 4 H s
45 -2.975301 2 C py 11 -2.879008 1 C px
Vector 91 Occ=0.000000D+00 E= 1.724388D+00
MO Center= -2.4D-01, 5.0D-01, -7.7D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.236662 1 C s 54 5.125012 2 C dxy
43 -5.020301 2 C s 25 4.477988 1 C dxy
10 -4.101828 1 C s 39 3.989958 2 C s
109 -3.511922 6 H s 6 3.010841 1 C s
56 -2.989626 2 C dyy 64 2.784446 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860444D+00
MO Center= 1.8D-01, 3.5D-02, 5.2D-03, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.658192 7 H s 56 -6.913753 2 C dyy
82 6.415464 3 C dxx 10 -6.283046 1 C s
139 -6.260885 9 H s 54 -5.627553 2 C dxy
72 -3.878461 3 C s 35 -3.743685 2 C s
43 3.680438 2 C s 64 2.601257 3 C s
Vector 93 Occ=0.000000D+00 E= 1.999358D+00
MO Center= 3.9D-01, -2.7D-02, 3.4D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
53 -6.603994 2 C dxx 64 6.627100 3 C s
14 6.531231 1 C s 129 -6.314122 8 H s
6 6.132179 1 C s 10 -5.979087 1 C s
85 5.900093 3 C dyy 43 -5.596782 2 C s
82 5.588637 3 C dxx 35 -4.874016 2 C s
Vector 94 Occ=0.000000D+00 E= 2.574352D+00
MO Center= -9.3D-01, 4.3D-01, -1.1D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 2.563291 5 H s 89 -2.250167 4 H s
13 -1.514072 1 C pz 43 -1.400405 2 C s
72 1.262857 3 C s 17 1.078062 1 C pz
98 -1.018538 5 H s 88 0.938442 4 H s
91 0.838441 4 H s 101 -0.784953 5 H s
Vector 95 Occ=0.000000D+00 E= 2.683697D+00
MO Center= -1.0D+00, -1.7D-01, -8.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.701763 2 C s 109 3.725106 6 H s
68 -3.604892 3 C s 10 -2.980917 1 C s
139 -2.838722 9 H s 82 2.370885 3 C dxx
12 2.344425 1 C py 35 -2.101809 2 C s
41 -2.057886 2 C py 64 2.052014 3 C s
Vector 96 Occ=0.000000D+00 E= 2.742750D+00
MO Center= 5.5D-01, 5.0D-02, 5.3D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.244181 7 H s 129 -3.384740 8 H s
39 3.132773 2 C s 35 -2.838515 2 C s
56 -2.673780 2 C dyy 68 -2.291292 3 C s
64 2.115685 3 C s 72 2.105652 3 C s
41 -2.050446 2 C py 6 1.901605 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761865D+00
MO Center= 3.1D-01, 9.4D-02, 3.8D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.532975 5 H s 89 -1.328903 4 H s
38 -1.108434 2 C pz 67 -0.962416 3 C pz
34 0.904643 2 C pz 13 -0.857726 1 C pz
26 0.795756 1 C dxz 63 0.776371 3 C pz
42 0.652897 2 C pz 9 -0.629954 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.811139D+00
MO Center= 4.8D-01, -2.5D-01, 4.3D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.431350 3 C s 139 3.516759 9 H s
14 -3.359275 1 C s 129 3.243522 8 H s
43 -2.762939 2 C s 68 -2.478499 3 C s
45 2.190447 2 C py 89 -2.199851 4 H s
99 -2.102679 5 H s 41 -1.875041 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898232D+00
MO Center= 7.2D-01, -3.3D-01, 9.5D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.280953 2 C pz 67 -1.246053 3 C pz
63 0.890133 3 C pz 34 -0.858552 2 C pz
86 -0.750327 3 C dyz 84 0.578598 3 C dxz
57 -0.546074 2 C dyz 26 -0.513092 1 C dxz
80 0.398189 3 C dyz 43 0.368605 2 C s
Vector 100 Occ=0.000000D+00 E= 2.941153D+00
MO Center= 6.3D-01, -4.0D-01, 8.8D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.947591 9 H s 69 -2.943355 3 C px
6 -2.701241 1 C s 109 2.590245 6 H s
39 -2.437596 2 C s 53 2.117831 2 C dxx
35 2.015117 2 C s 64 -1.914363 3 C s
119 -1.902166 7 H s 40 1.827913 2 C px
Vector 101 Occ=0.000000D+00 E= 3.050218D+00
MO Center= -3.1D-01, 7.9D-02, -4.3D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.146298 1 C s 43 -4.722492 2 C s
129 3.876738 8 H s 64 -3.758243 3 C s
6 -3.352795 1 C s 89 3.351263 4 H s
99 3.319315 5 H s 85 -2.985977 3 C dyy
109 2.792929 6 H s 82 -2.574237 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113451D+00
MO Center= -2.6D-01, 2.3D-01, -1.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 1.972563 5 H s 89 -1.518612 4 H s
13 -1.343297 1 C pz 28 -0.858460 1 C dyz
51 0.826418 2 C dyz 78 0.797533 3 C dxz
9 -0.670092 1 C pz 57 -0.628173 2 C dyz
22 0.616275 1 C dyz 98 -0.561697 5 H s
Vector 103 Occ=0.000000D+00 E= 3.153382D+00
MO Center= -1.8D-01, -4.7D-03, -3.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 2.871299 1 C s 89 -2.224809 4 H s
119 -1.710111 7 H s 53 1.402960 2 C dxx
35 1.345433 2 C s 40 1.342275 2 C px
39 -1.129224 2 C s 12 1.088884 1 C py
109 1.048128 6 H s 139 1.035994 9 H s
Vector 104 Occ=0.000000D+00 E= 3.159644D+00
MO Center= 5.7D-01, -3.9D-01, 7.0D-02, r^2= 1.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.369726 1 C s 80 -1.215857 3 C dyz
99 -1.131179 5 H s 26 -0.896338 1 C dxz
119 -0.855316 7 H s 49 -0.810659 2 C dxz
40 0.774424 2 C px 86 0.764337 3 C dyz
35 0.668712 2 C s 53 0.647625 2 C dxx
Vector 105 Occ=0.000000D+00 E= 3.172847D+00
MO Center= 3.9D-01, -2.4D-01, 5.9D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.296968 3 C s 43 2.137169 2 C s
68 -2.115906 3 C s 82 1.929806 3 C dxx
139 -1.867070 9 H s 54 1.594155 2 C dxy
39 -1.409280 2 C s 72 -1.411016 3 C s
83 1.210479 3 C dxy 109 -1.090670 6 H s
Vector 106 Occ=0.000000D+00 E= 3.211164D+00
MO Center= -8.9D-02, 1.4D-01, -7.0D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.890153 1 C s 40 2.992828 2 C px
119 -2.299148 7 H s 41 1.932622 2 C py
109 -1.677358 6 H s 70 -1.491849 3 C py
69 -1.477221 3 C px 99 -1.314372 5 H s
14 -1.245146 1 C s 11 1.200036 1 C px
Vector 107 Occ=0.000000D+00 E= 3.222063D+00
MO Center= -3.2D-01, 1.3D-01, 2.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.660453 1 C s 40 1.456779 2 C px
26 1.097284 1 C dxz 109 -1.089737 6 H s
28 -1.003057 1 C dyz 119 -0.984911 7 H s
14 -0.938855 1 C s 78 -0.876369 3 C dxz
20 -0.866631 1 C dxz 89 -0.854696 4 H s
Vector 108 Occ=0.000000D+00 E= 3.241427D+00
MO Center= -1.7D-01, -8.0D-02, -2.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.619549 3 C s 43 -2.794555 2 C s
41 2.161092 2 C py 25 -1.920191 1 C dxy
69 -1.809941 3 C px 72 1.815129 3 C s
14 1.715143 1 C s 83 -1.496976 3 C dxy
39 -1.477916 2 C s 109 1.471293 6 H s
Vector 109 Occ=0.000000D+00 E= 3.391554D+00
MO Center= 4.3D-01, -2.1D-01, 5.2D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.854758 1 C s 40 4.826353 2 C px
72 4.429465 3 C s 39 -3.044192 2 C s
11 2.671725 1 C px 43 -2.571552 2 C s
45 2.305878 2 C py 68 -2.137210 3 C s
70 -1.746957 3 C py 119 -1.748320 7 H s
Vector 110 Occ=0.000000D+00 E= 3.414335D+00
MO Center= -1.8D-01, 2.5D-01, -2.5D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.855955 1 C s 72 1.781587 3 C s
43 -1.354863 2 C s 40 1.117281 2 C px
9 1.053861 1 C pz 49 -0.998612 2 C dxz
57 0.988796 2 C dyz 26 -0.914907 1 C dxz
68 -0.913583 3 C s 89 0.838946 4 H s
Vector 111 Occ=0.000000D+00 E= 3.443905D+00
MO Center= 5.4D-02, 1.3D-01, -8.1D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.028882 3 C s 68 -4.000567 3 C s
43 -3.650372 2 C s 44 -2.624830 2 C px
99 2.618328 5 H s 41 -2.350770 2 C py
89 2.273327 4 H s 6 -2.259353 1 C s
39 2.124383 2 C s 74 1.941980 3 C py
Vector 112 Occ=0.000000D+00 E= 3.482706D+00
MO Center= 1.3D-01, -2.5D-01, 3.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.028151 9 H s 64 -1.857397 3 C s
65 -1.845040 3 C px 82 -1.754059 3 C dxx
145 -1.634152 9 H px 25 1.501882 1 C dxy
14 -1.275902 1 C s 41 -1.273821 2 C py
39 1.255547 2 C s 10 -0.888834 1 C s
Vector 113 Occ=0.000000D+00 E= 3.528338D+00
MO Center= -3.2D-01, 2.2D-01, -2.7D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.573150 1 C dxz 55 1.568681 2 C dxz
13 1.447768 1 C pz 28 1.312957 1 C dyz
99 -1.052509 5 H s 42 -1.032676 2 C pz
20 -0.993929 1 C dxz 109 -0.862910 6 H s
22 -0.855710 1 C dyz 129 0.834812 8 H s
Vector 114 Occ=0.000000D+00 E= 3.539401D+00
MO Center= -2.0D-01, 4.1D-02, -5.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.306791 6 H s 129 -3.237518 8 H s
64 3.063074 3 C s 85 2.230217 3 C dyy
139 -2.021908 9 H s 8 1.893351 1 C py
68 -1.840431 3 C s 82 1.733677 3 C dxx
12 1.698670 1 C py 6 -1.608817 1 C s
Vector 115 Occ=0.000000D+00 E= 3.587386D+00
MO Center= -1.0D+00, 3.4D-01, -1.3D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.455915 4 H s 9 3.245918 1 C pz
99 -3.149060 5 H s 28 2.734413 1 C dyz
13 2.410515 1 C pz 97 1.306051 4 H pz
5 -1.266063 1 C pz 26 -1.194472 1 C dxz
106 0.936167 5 H py 100 -0.865381 5 H s
Vector 116 Occ=0.000000D+00 E= 3.605050D+00
MO Center= 9.7D-02, -1.4D-02, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.080446 2 C s 43 -2.722220 2 C s
119 -2.299373 7 H s 53 2.148266 2 C dxx
11 -1.930998 1 C px 66 -1.873031 3 C py
35 1.827458 2 C s 14 1.631943 1 C s
109 -1.566543 6 H s 70 -1.487335 3 C py
Vector 117 Occ=0.000000D+00 E= 3.666975D+00
MO Center= -8.8D-02, -1.7D-02, -2.2D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.470983 2 C s 43 -4.335277 2 C s
64 -4.188338 3 C s 129 4.067358 8 H s
85 -3.420070 3 C dyy 53 3.067346 2 C dxx
139 2.897493 9 H s 82 -2.807884 3 C dxx
14 2.702002 1 C s 109 2.425236 6 H s
Vector 118 Occ=0.000000D+00 E= 3.675854D+00
MO Center= 4.0D-01, -7.9D-02, 5.3D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.814091 2 C s 43 -1.585258 2 C s
55 1.404542 2 C dxz 57 -1.351246 2 C dyz
64 -1.285428 3 C s 109 1.100571 6 H s
51 1.071937 2 C dyz 49 -1.052876 2 C dxz
129 1.050415 8 H s 72 1.044643 3 C s
Vector 119 Occ=0.000000D+00 E= 3.748146D+00
MO Center= 1.4D-01, 8.8D-02, 2.6D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.869411 2 C dxy 83 -3.257625 3 C dxy
72 -2.707033 3 C s 14 2.382777 1 C s
37 2.365083 2 C py 119 -2.302966 7 H s
66 2.100407 3 C py 129 1.926255 8 H s
25 1.831776 1 C dxy 68 1.709632 3 C s
Vector 120 Occ=0.000000D+00 E= 3.797312D+00
MO Center= -1.1D+00, 2.8D-01, -7.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 1.371345 1 C s 44 1.212067 2 C px
139 1.194192 9 H s 129 1.081836 8 H s
83 -1.045194 3 C dxy 68 0.972321 3 C s
41 0.930275 2 C py 40 -0.919001 2 C px
6 -0.886376 1 C s 29 -0.814596 1 C dzz
Vector 121 Occ=0.000000D+00 E= 3.813825D+00
MO Center= -2.0D-01, -8.2D-02, -7.2D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.454784 8 H s 139 2.125665 9 H s
14 2.011198 1 C s 44 1.997226 2 C px
6 -1.941397 1 C s 40 -1.903559 2 C px
56 -1.888973 2 C dyy 83 -1.890525 3 C dxy
29 -1.816590 1 C dzz 119 1.503113 7 H s
Vector 122 Occ=0.000000D+00 E= 3.828912D+00
MO Center= 3.7D-01, -2.7D-01, 6.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.605407 7 H s 139 -4.419331 9 H s
82 4.055917 3 C dxx 54 -3.418816 2 C dxy
56 -3.319862 2 C dyy 65 2.252264 3 C px
37 -1.833236 2 C py 35 -1.812233 2 C s
68 -1.755153 3 C s 145 1.534642 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935531D+00
MO Center= 8.4D-01, 1.9D-03, 7.4D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.707317 7 H pz 55 0.701839 2 C dxz
144 0.656327 9 H pz 127 -0.577977 7 H pz
43 0.549345 2 C s 134 0.535965 8 H pz
49 -0.515463 2 C dxz 86 -0.481506 3 C dyz
137 -0.474964 8 H pz 147 -0.464493 9 H pz
Vector 124 Occ=0.000000D+00 E= 3.945893D+00
MO Center= -9.4D-01, 2.1D-01, -1.8D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.843904 1 C dxz 9 -0.701452 1 C pz
92 -0.704642 4 H px 89 -0.653168 4 H s
102 0.595051 5 H px 134 0.578218 8 H pz
20 -0.570714 1 C dxz 95 0.490565 4 H px
97 -0.475652 4 H pz 137 -0.459926 8 H pz
Vector 125 Occ=0.000000D+00 E= 3.994158D+00
MO Center= 1.0D+00, -5.2D-01, 2.2D-01, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.962774 2 C s 14 -1.307522 1 C s
10 -0.977824 1 C s 72 -0.844196 3 C s
56 0.836388 2 C dyy 53 -0.680589 2 C dxx
144 0.665435 9 H pz 78 -0.638990 3 C dxz
119 -0.614625 7 H s 143 -0.614499 9 H py
Vector 126 Occ=0.000000D+00 E= 3.996490D+00
MO Center= 1.0D+00, -4.7D-01, 6.2D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 1.782608 2 C s 14 -1.307255 1 C s
10 -0.819748 1 C s 84 -0.744496 3 C dxz
72 -0.678240 3 C s 53 -0.660396 2 C dxx
78 0.652685 3 C dxz 144 -0.649300 9 H pz
56 0.623550 2 C dyy 143 -0.601715 9 H py
Vector 127 Occ=0.000000D+00 E= 4.009950D+00
MO Center= -6.0D-01, 3.3D-01, -4.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.105803 3 C s 43 -2.734856 2 C s
45 2.089454 2 C py 68 -1.921384 3 C s
40 1.668594 2 C px 10 1.630719 1 C s
39 1.610481 2 C s 54 -1.594529 2 C dxy
73 -1.264491 3 C px 56 -1.188371 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018554D+00
MO Center= 3.4D-01, -4.4D-02, 4.6D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 0.870177 3 C s 57 0.781989 2 C dyz
124 0.746218 7 H pz 134 -0.718665 8 H pz
43 -0.708257 2 C s 127 -0.686336 7 H pz
51 -0.640236 2 C dyz 137 0.613879 8 H pz
28 -0.582122 1 C dyz 86 0.575063 3 C dyz
Vector 129 Occ=0.000000D+00 E= 4.055655D+00
MO Center= -4.9D-01, 1.8D-01, -4.8D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.322589 1 C s 39 -3.088191 2 C s
72 -2.994584 3 C s 68 1.529020 3 C s
129 -1.514243 8 H s 36 -1.305900 2 C px
119 1.284064 7 H s 109 -1.277183 6 H s
44 1.216630 2 C px 7 -1.181223 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114521D+00
MO Center= -1.4D+00, 6.2D-02, -3.3D-02, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.935270 1 C pz 114 0.908319 6 H pz
28 -0.888434 1 C dyz 117 -0.886995 6 H pz
20 0.580774 1 C dxz 9 -0.577597 1 C pz
22 0.574867 1 C dyz 26 -0.561169 1 C dxz
103 -0.440541 5 H py 42 -0.415207 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.131421D+00
MO Center= -1.3D+00, 7.5D-01, -2.9D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.316241 2 C s 12 1.200794 1 C py
119 1.072684 7 H s 72 -1.023408 3 C s
10 -0.970161 1 C s 54 -0.940645 2 C dxy
27 0.864057 1 C dyy 41 -0.828950 2 C py
96 -0.797697 4 H py 93 0.775617 4 H py
Vector 132 Occ=0.000000D+00 E= 4.152772D+00
MO Center= -3.4D-01, -9.8D-02, -3.8D-03, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.501124 2 C s 119 3.386399 7 H s
43 -3.150591 2 C s 10 -2.956234 1 C s
56 -2.869279 2 C dyy 14 2.789767 1 C s
35 -2.461195 2 C s 82 1.971900 3 C dxx
54 -1.848962 2 C dxy 64 1.835509 3 C s
Vector 133 Occ=0.000000D+00 E= 4.201668D+00
MO Center= 5.4D-01, -5.2D-01, 9.7D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.735755 3 C s 39 -3.419296 2 C s
72 -3.159653 3 C s 43 2.949409 2 C s
64 -1.958383 3 C s 70 1.841988 3 C py
10 -1.676300 1 C s 40 -1.586027 2 C px
35 1.574053 2 C s 56 1.570129 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.269243D+00
MO Center= -3.5D-01, 6.8D-01, -9.2D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.701890 3 C s 39 -3.199111 2 C s
41 2.357546 2 C py 14 1.942795 1 C s
53 1.881335 2 C dxx 72 -1.888362 3 C s
85 -1.600935 3 C dyy 54 -1.281128 2 C dxy
129 1.224110 8 H s 10 1.204492 1 C s
Vector 135 Occ=0.000000D+00 E= 4.443372D+00
MO Center= 4.0D-03, 5.2D-02, -6.6D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.623690 1 C s 39 3.215382 2 C s
139 2.762851 9 H s 43 -2.527372 2 C s
68 -2.315386 3 C s 119 -2.175062 7 H s
82 -2.095810 3 C dxx 129 1.796363 8 H s
54 1.351459 2 C dxy 64 -1.311107 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643341D+00
MO Center= 7.3D-01, -3.4D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.342133 1 C s 43 -3.768059 2 C s
129 -2.446274 8 H s 53 -2.009831 2 C dxx
85 2.018010 3 C dyy 44 1.927330 2 C px
68 1.929344 3 C s 35 -1.914719 2 C s
139 -1.872318 9 H s 6 1.713808 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913601D+00
MO Center= 6.4D-02, 3.6D-01, -2.6D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.234094 1 C s 53 -2.173010 2 C dxx
10 -1.907169 1 C s 139 -1.908268 9 H s
24 1.734735 1 C dxx 7 1.666881 1 C px
36 1.530357 2 C px 82 1.429550 3 C dxx
64 1.412342 3 C s 29 1.372313 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050709D+00
MO Center= -1.4D+00, 7.0D-01, -2.0D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.399133 1 C pz 22 1.152859 1 C dyz
20 -0.898701 1 C dxz 89 0.867169 4 H s
99 -0.870276 5 H s 94 0.805565 4 H pz
104 0.618702 5 H pz 100 0.551715 5 H s
103 0.547379 5 H py 90 -0.539816 4 H s
Vector 139 Occ=0.000000D+00 E= 5.063877D+00
MO Center= 3.5D-01, -7.3D-01, 8.8D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.848573 2 C px 14 1.799599 1 C s
73 -1.242512 3 C px 66 1.184006 3 C py
130 -1.118410 8 H s 74 -1.017076 3 C py
140 0.943372 9 H s 77 -0.823375 3 C dxy
129 0.780330 8 H s 133 0.782816 8 H py
Vector 140 Occ=0.000000D+00 E= 5.184061D+00
MO Center= 3.4D-01, -8.7D-02, 4.8D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.057799 2 C s 54 -2.816841 2 C dxy
37 -2.618017 2 C py 66 -2.378408 3 C py
72 -2.378158 3 C s 119 2.173483 7 H s
83 1.807554 3 C dxy 139 -1.617594 9 H s
39 -1.550604 2 C s 65 1.504955 3 C px
Vector 141 Occ=0.000000D+00 E= 5.223019D+00
MO Center= -3.3D-01, -3.5D-02, -1.5D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.583038 2 C dyy 119 -2.264656 7 H s
82 -2.039989 3 C dxx 54 1.993713 2 C dxy
35 1.641917 2 C s 72 1.526938 3 C s
43 -1.390816 2 C s 8 1.379582 1 C py
64 -1.379881 3 C s 45 1.367655 2 C py
Vector 142 Occ=0.000000D+00 E= 8.655284D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 -5.378481 3 C s 43 5.349668 2 C s
39 -4.745526 2 C s 35 -4.432216 2 C s
68 -3.485445 3 C s 14 -2.765530 1 C s
72 -2.382714 3 C s 76 2.295391 3 C dxx
79 2.265917 3 C dyy 81 2.271159 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812684D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.159093 1 C s 6 6.664200 1 C s
21 -3.165690 1 C dyy 23 -3.175222 1 C dzz
18 -3.131631 1 C dxx 27 -2.503526 1 C dyy
24 -2.396409 1 C dxx 29 -2.402156 1 C dzz
43 -2.257253 2 C s 14 1.872043 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948674D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.760700 2 C s 68 -5.901775 3 C s
35 4.403751 2 C s 64 -4.262101 3 C s
43 -3.751883 2 C s 72 3.767123 3 C s
50 -2.316948 2 C dyy 52 -2.306804 2 C dzz
47 -2.272817 2 C dxx 79 2.193343 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465757D+01
MO Center= 6.8D-01, -2.6D-01, 8.5D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.185510 2 C s 64 -5.098392 3 C s
39 -4.992915 2 C s 68 -4.772618 3 C s
35 -3.396402 2 C s 14 -3.325716 1 C s
60 3.340250 3 C s 31 2.810614 2 C s
72 -2.198944 3 C s 53 2.007139 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532464D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.675435 1 C s 6 5.677139 1 C s
2 -4.381991 1 C s 39 -3.599283 2 C s
27 -2.771123 1 C dyy 23 -2.691280 1 C dzz
21 -2.671485 1 C dyy 18 -2.629886 1 C dxx
24 -2.615957 1 C dxx 29 -2.582092 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561361D+01
MO Center= 5.9D-01, -1.3D-01, 6.7D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.819284 2 C s 68 -6.685081 3 C s
43 -5.489072 2 C s 72 4.886477 3 C s
35 4.168973 2 C s 64 -3.652997 3 C s
31 -3.353445 2 C s 60 3.013279 3 C s
53 -2.490320 2 C dxx 58 -2.263645 2 C dzz
center of mass
--------------
x = 0.05164120 y = -0.00378723 z = 0.00474004
moments of inertia (a.u.)
------------------
69.565149968020 59.740648201091 -19.342472269101
59.740648201091 165.152685616104 9.875631571063
-19.342472269101 9.875631571063 218.407481919845
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137259 -0.068629 -0.068629 -0.000000
1 0 1 0 0.093839 0.046920 0.046920 0.000000
1 0 0 1 -0.018786 -0.009393 -0.009393 0.000000
2 2 0 0 -14.575851 -58.006583 -58.006583 101.437314
2 1 1 0 0.025895 17.855197 17.855197 -35.684499
2 1 0 1 0.200941 -5.963711 -5.963711 12.128363
2 0 2 0 -14.241373 -28.901419 -28.901419 43.561464
2 0 1 1 -0.145963 3.035199 3.035199 -6.216362
2 0 0 2 -16.385918 -11.761092 -11.761092 7.136265
Task times cpu: 18.0s wall: 18.0s
NWChem Input Module
-------------------
Scaling coordinates for geometry "geometry" by 1.889725989
(inverse scale = 0.529177249)
------
auto-z
------
no constraints, skipping 0.0000000000000000
no constraints, skipping 0.0000000000000000
Geometry "geometry" -> " "
---------------------------------
Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.)
No. Tag Charge X Y Z
---- ---------------- ---------- -------------- -------------- --------------
1 C 6.0000 -1.17386846 0.38065383 -0.14420938
2 C 6.0000 0.31653654 0.35069283 0.00499263
3 C 6.0000 1.05038254 -0.74545017 0.15659363
4 H 1.0000 -1.46801446 0.85814683 -1.08162638
5 H 1.0000 -1.63311446 0.96131783 0.66001263
6 H 1.0000 -1.59835246 -0.62276017 -0.12279438
7 H 1.0000 0.81601354 1.31487083 -0.00582438
8 H 1.0000 0.60059954 -1.73083417 0.17589463
9 H 1.0000 2.12456454 -0.69612017 0.27007663
Atomic Mass
-----------
C 12.000000
H 1.007825
Effective nuclear repulsion energy (a.u.) 70.8638981078
Nuclear Dipole moment (a.u.)
----------------------------
X Y Z
---------------- ---------------- ----------------
-0.0000000000 -0.0000000000 0.0000000000
Z-matrix (autoz)
--------
Units are Angstrom for bonds and degrees for angles
Type Name I J K L M Value
----------- -------- ----- ----- ----- ----- ----- ----------
1 Stretch 1 2 1.49815
2 Stretch 1 4 1.09237
3 Stretch 1 5 1.09309
4 Stretch 1 6 1.08972
5 Stretch 2 3 1.32780
6 Stretch 2 7 1.08593
7 Stretch 3 8 1.08336
8 Stretch 3 9 1.08129
9 Bend 1 2 3 125.28903
10 Bend 1 2 7 116.02910
11 Bend 2 1 4 111.22835
12 Bend 2 1 5 110.81264
13 Bend 2 1 6 111.53989
14 Bend 2 3 8 121.56427
15 Bend 2 3 9 121.55854
16 Bend 3 2 7 118.67960
17 Bend 4 1 5 106.62071
18 Bend 4 1 6 108.32884
19 Bend 5 1 6 108.12102
20 Bend 8 3 9 116.87685
21 Torsion 1 2 3 8 0.46364
22 Torsion 1 2 3 9 -179.31649
23 Torsion 3 2 1 4 -121.58216
24 Torsion 3 2 1 5 119.99781
25 Torsion 3 2 1 6 -0.51675
26 Torsion 4 1 2 7 58.97587
27 Torsion 5 1 2 7 -59.44416
28 Torsion 6 1 2 7 -179.95872
29 Torsion 7 2 3 8 179.89209
30 Torsion 7 2 3 9 0.11196
XYZ format geometry
-------------------
9
geometry
C -1.17386846 0.38065383 -0.14420938
C 0.31653654 0.35069283 0.00499263
C 1.05038254 -0.74545017 0.15659363
H -1.46801446 0.85814683 -1.08162638
H -1.63311446 0.96131783 0.66001263
H -1.59835246 -0.62276017 -0.12279438
H 0.81601354 1.31487083 -0.00582438
H 0.60059954 -1.73083417 0.17589463
H 2.12456454 -0.69612017 0.27007663
==============================================================================
internuclear distances
------------------------------------------------------------------------------
center one | center two | atomic units | angstroms
------------------------------------------------------------------------------
2 C | 1 C | 2.83110 | 1.49815
3 C | 2 C | 2.50917 | 1.32780
4 H | 1 C | 2.06428 | 1.09237
5 H | 1 C | 2.06564 | 1.09309
6 H | 1 C | 2.05927 | 1.08972
7 H | 2 C | 2.05210 | 1.08593
8 H | 3 C | 2.04724 | 1.08336
9 H | 3 C | 2.04333 | 1.08129
------------------------------------------------------------------------------
number of included internuclear distances: 8
==============================================================================
==============================================================================
internuclear angles
------------------------------------------------------------------------------
center 1 | center 2 | center 3 | degrees
------------------------------------------------------------------------------
2 C | 1 C | 4 H | 111.23
2 C | 1 C | 5 H | 110.81
2 C | 1 C | 6 H | 111.54
4 H | 1 C | 5 H | 106.62
4 H | 1 C | 6 H | 108.33
5 H | 1 C | 6 H | 108.12
1 C | 2 C | 3 C | 125.29
1 C | 2 C | 7 H | 116.03
3 C | 2 C | 7 H | 118.68
2 C | 3 C | 8 H | 121.56
2 C | 3 C | 9 H | 121.56
8 H | 3 C | 9 H | 116.88
------------------------------------------------------------------------------
number of included internuclear angles: 12
==============================================================================
NWChem DFT Module
-----------------
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Summary of "ao basis" -> "ao basis" (cartesian)
------------------------------------------------------------------------------
Tag Description Shells Functions and Types
---------------- ------------------------------ ------ ---------------------
C 6-311++G(2d,2p) 11 29 5s4p2d
H 6-311++G(2d,2p) 6 10 4s2p
Caching 1-el integrals
General Information
-------------------
SCF calculation type: DFT
Wavefunction type: closed shell.
No. of atoms : 9
No. of electrons : 24
Alpha electrons : 12
Beta electrons : 12
Charge : 0
Spin multiplicity: 1
Use of symmetry is: off; symmetry adaption is: off
Maximum number of iterations: ***
This is a Direct SCF calculation.
AO basis - number of functions: 147
number of shells: 69
Convergence on energy requested: 1.00D-06
Convergence on density requested: 1.00D-05
Convergence on gradient requested: 5.00D-04
XC Information
--------------
B3LYP Method XC Potential
Hartree-Fock (Exact) Exchange 0.200
Slater Exchange Functional 0.800 local
Becke 1988 Exchange Functional 0.720 non-local
Lee-Yang-Parr Correlation Functional 0.810
VWN I RPA Correlation Functional 0.190 local
Grid Information
----------------
Grid used for XC integration: medium
Radial quadrature: Mura-Knowles
Angular quadrature: Lebedev.
Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts.
--- ---------- --------- --------- ---------
C 0.70 49 14.0 434
H 0.35 45 14.0 434
Grid pruning is: on
Number of quadrature shells: 417
Spatial weights used: Erf1
Convergence Information
-----------------------
Convergence aids based upon iterative change in
total energy or number of iterations.
Levelshifting, if invoked, occurs when the
HOMO/LUMO gap drops below (HL_TOL): 1.00D-02
DIIS, if invoked, will attempt to extrapolate
using up to (NFOCK): 10 stored Fock matrices.
Damping( 0%) Levelshifting(0.5) DIIS
--------------- ------------------- ---------------
dE on: start ASAP start
dE off: 2 iters *** iters *** iters
Screening Tolerance Information
-------------------------------
Density screening/tol_rho: 1.00D-10
AO Gaussian exp screening on grid/accAOfunc: 14
CD Gaussian exp screening on grid/accCDfunc: 20
XC Gaussian exp screening on grid/accXCfunc: 20
Schwarz screening/accCoul: 1.00D-08
Loading old vectors from job with title :
swnc: r theory=dft xc=b3lyp formula=C3H6 charge=0 mult=1 machinejob:Shirky
Time after variat. SCF: 1280.8
Time prior to 1st pass: 1280.8
Memory utilization after 1st SCF pass:
Heap Space remaining (MW): 62.23 62231802
Stack Space remaining (MW): 62.26 62258188
convergence iter energy DeltaE RMS-Dens Diis-err time
---------------- ----- ----------------- --------- --------- --------- ------
d= 0,ls=0.0,diis 1 -117.9515762780 -1.89D+02 4.04D-04 8.15D-03 1285.1
d= 0,ls=0.0,diis 2 -117.9530741234 -1.50D-03 5.39D-05 5.34D-05 1289.2
d= 0,ls=0.0,diis 3 -117.9530893737 -1.53D-05 1.12D-05 1.59D-06 1293.4
d= 0,ls=0.0,diis 4 -117.9530891985 1.75D-07 5.87D-06 3.18D-06 1297.6
Total DFT energy = -117.953089198489
One electron energy = -297.141200028790
Coulomb energy = 126.832667729909
Exchange-Corr. energy = -18.508455007378
Nuclear repulsion energy = 70.863898107770
Numeric. integr. density = 23.999995058996
Total iterative time = 16.8s
DFT Final Molecular Orbital Analysis
------------------------------------
Vector 1 Occ=2.000000D+00 E=-1.017929D+01
MO Center= 3.2D-01, 3.5D-01, 5.1D-03, r^2= 3.0D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
30 0.564836 2 C s 31 0.452875 2 C s
39 0.068684 2 C s 43 -0.057898 2 C s
72 0.035931 3 C s 35 0.029851 2 C s
Vector 2 Occ=2.000000D+00 E=-1.016971D+01
MO Center= -1.2D+00, 3.8D-01, -1.4D-01, r^2= 2.8D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
1 0.565122 1 C s 2 0.452962 1 C s
10 0.059287 1 C s 6 0.035739 1 C s
Vector 3 Occ=2.000000D+00 E=-1.016311D+01
MO Center= 1.0D+00, -7.4D-01, 1.6D-01, r^2= 2.9D-02
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
59 0.564853 3 C s 60 0.452963 3 C s
68 0.057700 3 C s 64 0.036863 3 C s
Vector 4 Occ=2.000000D+00 E=-7.911099D-01
MO Center= 8.0D-02, 6.1D-02, 3.7D-03, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.343841 2 C s 64 0.256317 3 C s
6 0.252725 1 C s 39 0.139940 2 C s
31 -0.128669 2 C s 68 0.098119 3 C s
60 -0.096660 3 C s 2 -0.093478 1 C s
30 -0.086651 2 C s 10 0.079647 1 C s
Vector 5 Occ=2.000000D+00 E=-6.898926D-01
MO Center= -2.6D-01, 1.3D-02, -2.6D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 0.341983 1 C s 64 -0.306977 3 C s
10 0.148745 1 C s 2 -0.126125 1 C s
68 -0.118441 3 C s 36 -0.111889 2 C px
60 0.110438 3 C s 1 -0.084148 1 C s
89 0.083034 4 H s 99 0.082811 5 H s
Vector 6 Occ=2.000000D+00 E=-5.579284D-01
MO Center= 3.8D-01, -8.1D-02, 4.4D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
35 0.300901 2 C s 64 -0.232601 3 C s
119 0.140356 7 H s 39 0.132534 2 C s
6 -0.129840 1 C s 129 -0.116716 8 H s
66 0.114934 3 C py 118 0.114542 7 H s
68 -0.110338 3 C s 31 -0.101674 2 C s
Vector 7 Occ=2.000000D+00 E=-4.717617D-01
MO Center= 4.5D-01, -6.9D-02, 5.1D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
65 0.204372 3 C px 139 0.171847 9 H s
37 0.158723 2 C py 61 0.151028 3 C px
8 0.126569 1 C py 138 0.125231 9 H s
119 0.121894 7 H s 33 0.117366 2 C py
69 0.097600 3 C px 7 -0.091689 1 C px
Vector 8 Occ=2.000000D+00 E=-4.267952D-01
MO Center= 2.1D-02, -3.9D-01, 2.7D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
66 0.225558 3 C py 129 -0.182059 8 H s
36 0.175451 2 C px 62 0.165873 3 C py
7 -0.160593 1 C px 109 0.132916 6 H s
128 -0.125231 8 H s 32 0.123039 2 C px
37 -0.121097 2 C py 70 0.117537 3 C py
Vector 9 Occ=2.000000D+00 E=-4.170903D-01
MO Center= -1.2D+00, 5.7D-01, -1.5D-01, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 0.276385 1 C pz 5 0.197056 1 C pz
89 -0.195562 4 H s 99 0.195902 5 H s
13 0.165872 1 C pz 88 -0.137377 4 H s
98 0.137624 5 H s 38 0.107021 2 C pz
90 -0.089292 4 H s 100 0.089365 5 H s
Vector 10 Occ=2.000000D+00 E=-3.769555D-01
MO Center= -5.5D-01, 1.1D-01, -6.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
8 0.226914 1 C py 109 -0.181709 6 H s
4 0.163587 1 C py 65 -0.152282 3 C px
12 0.150253 1 C py 37 -0.133079 2 C py
108 -0.124811 6 H s 89 0.122612 4 H s
99 0.122907 5 H s 139 -0.116891 9 H s
Vector 11 Occ=2.000000D+00 E=-3.502144D-01
MO Center= 3.5D-01, -6.1D-02, 4.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
7 0.178672 1 C px 119 -0.176117 7 H s
36 -0.171476 2 C px 129 -0.146089 8 H s
139 0.138612 9 H s 118 -0.130256 7 H s
37 -0.126662 2 C py 3 0.123620 1 C px
65 0.123763 3 C px 32 -0.117664 2 C px
Vector 12 Occ=2.000000D+00 E=-2.631305D-01
MO Center= 5.3D-01, -1.7D-01, 6.3D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
67 0.274171 3 C pz 38 0.252622 2 C pz
71 0.235618 3 C pz 42 0.209942 2 C pz
63 0.183114 3 C pz 34 0.167298 2 C pz
99 -0.095437 5 H s 89 0.094392 4 H s
100 -0.078994 5 H s 9 -0.078507 1 C pz
Vector 13 Occ=0.000000D+00 E=-4.692877D-03
MO Center= -6.1D-01, 5.3D-01, -6.4D-02, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.165968 1 C s 43 -3.717843 2 C s
72 2.461048 3 C s 44 1.840273 2 C px
121 -1.658292 7 H s 45 1.296273 2 C py
101 -1.041070 5 H s 131 -1.031214 8 H s
91 -1.022716 4 H s 111 -0.979575 6 H s
Vector 14 Occ=0.000000D+00 E= 8.940161D-04
MO Center= 5.7D-01, -3.2D-01, 5.0D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
46 0.857580 2 C pz 75 -0.808092 3 C pz
91 0.485599 4 H s 101 -0.441756 5 H s
42 0.426406 2 C pz 71 -0.356557 3 C pz
38 0.275976 2 C pz 14 -0.230231 1 C s
67 -0.225040 3 C pz 34 0.184723 2 C pz
Vector 15 Occ=0.000000D+00 E= 1.556655D-02
MO Center= 4.8D-01, 3.1D-01, 3.2D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.068329 1 C s 121 2.226559 7 H s
43 -1.874192 2 C s 141 1.806768 9 H s
111 -1.646244 6 H s 72 -1.596490 3 C s
45 -0.831028 2 C py 73 -0.645503 3 C px
91 -0.642928 4 H s 101 -0.635405 5 H s
Vector 16 Occ=0.000000D+00 E= 1.734160D-02
MO Center= 4.9D-01, -1.1D+00, 1.2D-01, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.088799 3 C s 43 -4.399458 2 C s
131 -2.549608 8 H s 141 -1.145992 9 H s
91 1.028144 4 H s 101 1.006999 5 H s
121 0.983743 7 H s 73 -0.546145 3 C px
45 0.529560 2 C py 15 0.480366 1 C px
Vector 17 Occ=0.000000D+00 E= 3.505424D-02
MO Center= -1.3D+00, 1.5D+00, -2.1D-01, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 -3.480051 5 H s 91 3.445370 4 H s
17 1.596565 1 C pz 46 -0.491772 2 C pz
72 -0.154428 3 C s 71 0.152722 3 C pz
15 -0.147798 1 C px 43 0.116519 2 C s
16 0.104428 1 C py 45 -0.093813 2 C py
Vector 18 Occ=0.000000D+00 E= 4.483225D-02
MO Center= 7.3D-01, -7.9D-02, 8.0D-02, r^2= 2.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
141 -5.686419 9 H s 121 5.358064 7 H s
131 4.312454 8 H s 73 3.818230 3 C px
45 -3.149467 2 C py 44 -2.847652 2 C px
74 2.239687 3 C py 43 -2.096644 2 C s
91 -1.534035 4 H s 101 -1.498948 5 H s
Vector 19 Occ=0.000000D+00 E= 5.575407D-02
MO Center= -9.4D-01, -1.1D+00, -2.6D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
111 5.618592 6 H s 131 -4.112699 8 H s
72 -4.061924 3 C s 43 3.542948 2 C s
141 2.200847 9 H s 16 2.124339 1 C py
91 -2.125055 4 H s 101 -2.110244 5 H s
74 -1.858252 3 C py 45 -1.796930 2 C py
Vector 20 Occ=0.000000D+00 E= 7.865606D-02
MO Center= -4.2D-01, 1.4D-01, -7.9D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 14.305855 2 C s 72 -11.534375 3 C s
14 -7.711524 1 C s 45 -5.104373 2 C py
121 4.541185 7 H s 15 -3.298887 1 C px
16 3.149165 1 C py 73 2.738561 3 C px
44 -2.493818 2 C px 111 2.100266 6 H s
Vector 21 Occ=0.000000D+00 E= 8.756696D-02
MO Center= 6.0D-01, -4.6D-01, 9.3D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 1.698330 4 H s 101 -1.625504 5 H s
75 1.092996 3 C pz 17 0.638005 1 C pz
43 -0.602414 2 C s 71 -0.499015 3 C pz
72 0.349681 3 C s 14 0.323736 1 C s
90 0.258701 4 H s 73 -0.249843 3 C px
Vector 22 Occ=0.000000D+00 E= 9.306066D-02
MO Center= -7.8D-01, -1.4D-01, -6.2D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
17 3.866376 1 C pz 46 -2.502770 2 C pz
91 2.104964 4 H s 101 -2.013666 5 H s
90 1.187895 4 H s 100 -1.192964 5 H s
43 -0.829332 2 C s 75 0.635147 3 C pz
72 0.613940 3 C s 14 0.370964 1 C s
Vector 23 Occ=0.000000D+00 E= 9.834899D-02
MO Center= -3.6D-01, 1.1D+00, -9.7D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.252288 2 C s 14 -18.026116 1 C s
72 -11.962277 3 C s 45 -5.994483 2 C py
73 5.931594 3 C px 44 -5.705928 2 C px
121 5.376553 7 H s 15 -5.299189 1 C px
141 -4.777409 9 H s 131 3.740961 8 H s
Vector 24 Occ=0.000000D+00 E= 1.114624D-01
MO Center= 6.2D-01, -1.5D-01, 7.1D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.539196 2 C s 14 -11.806561 1 C s
44 -5.724234 2 C px 72 -5.053412 3 C s
73 4.597663 3 C px 74 -2.641208 3 C py
111 2.400694 6 H s 121 2.390006 7 H s
45 -2.090297 2 C py 141 -2.021260 9 H s
Vector 25 Occ=0.000000D+00 E= 1.217964D-01
MO Center= -8.6D-01, 5.4D-01, -1.1D-01, r^2= 1.8D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.370642 1 C s 72 4.396580 3 C s
43 -3.825377 2 C s 111 -3.574814 6 H s
44 3.465790 2 C px 45 2.713309 2 C py
101 -2.583634 5 H s 91 -2.565825 4 H s
141 -2.264557 9 H s 121 -2.190157 7 H s
Vector 26 Occ=0.000000D+00 E= 1.377539D-01
MO Center= 3.0D-01, 1.0D-01, 2.6D-02, r^2= 1.4D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 16.980836 1 C s 72 -14.757135 3 C s
44 11.811610 2 C px 15 6.712176 1 C px
74 -6.044015 3 C py 121 -5.211777 7 H s
101 2.575114 5 H s 91 2.547050 4 H s
16 -2.523643 1 C py 131 -2.192274 8 H s
Vector 27 Occ=0.000000D+00 E= 1.383201D-01
MO Center= 2.0D-01, -2.7D-01, 3.8D-02, r^2= 1.6D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 15.739747 1 C s 43 -7.036279 2 C s
72 -6.629793 3 C s 44 6.210335 2 C px
74 -4.960486 3 C py 131 -4.815006 8 H s
111 -3.637829 6 H s 121 3.104115 7 H s
15 2.886609 1 C px 141 2.258423 9 H s
Vector 28 Occ=0.000000D+00 E= 1.454751D-01
MO Center= -1.5D-01, 1.2D-01, -1.3D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 4.626776 4 H s 101 -4.466036 5 H s
17 2.839560 1 C pz 46 2.233667 2 C pz
75 -2.019914 3 C pz 72 1.023016 3 C s
43 -0.641819 2 C s 42 -0.558516 2 C pz
131 -0.559493 8 H s 111 0.389647 6 H s
Vector 29 Occ=0.000000D+00 E= 1.458678D-01
MO Center= 8.8D-01, -1.6D+00, 3.1D-01, r^2= 1.5D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.130926 3 C s 43 -7.117056 2 C s
131 -6.768602 8 H s 111 4.202641 6 H s
68 -3.282281 3 C s 44 3.074236 2 C px
141 -2.638770 9 H s 74 -2.522286 3 C py
15 2.220629 1 C px 16 1.518638 1 C py
Vector 30 Occ=0.000000D+00 E= 1.598421D-01
MO Center= 7.5D-01, 3.1D-01, 5.0D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 11.098483 3 C s 45 11.029623 2 C py
73 -9.803571 3 C px 121 -9.619598 7 H s
14 -9.482414 1 C s 141 9.101830 9 H s
131 -5.922498 8 H s 43 4.352548 2 C s
15 -3.449254 1 C px 16 -3.002484 1 C py
Vector 31 Occ=0.000000D+00 E= 1.669907D-01
MO Center= -4.8D-01, 3.2D-02, -3.5D-02, r^2= 1.7D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 52.550524 3 C s 43 -38.524434 2 C s
45 17.396947 2 C py 44 -16.528565 2 C px
74 14.667709 3 C py 14 -12.923840 1 C s
111 -10.974003 6 H s 16 -8.472074 1 C py
131 7.686264 8 H s 15 -4.904628 1 C px
Vector 32 Occ=0.000000D+00 E= 1.876992D-01
MO Center= -1.2D+00, 1.0D+00, -2.1D-01, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
91 2.759848 4 H s 101 -2.716743 5 H s
90 -2.367721 4 H s 100 2.314470 5 H s
13 -1.903591 1 C pz 17 1.249185 1 C pz
46 -1.202692 2 C pz 75 0.912890 3 C pz
42 0.562970 2 C pz 89 -0.429590 4 H s
Vector 33 Occ=0.000000D+00 E= 1.963676D-01
MO Center= 1.7D-01, -2.7D-01, 3.7D-02, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 21.899657 3 C s 43 -17.584746 2 C s
14 -7.092718 1 C s 73 -6.765124 3 C px
44 -5.802192 2 C px 45 4.910083 2 C py
141 4.273626 9 H s 131 -3.198720 8 H s
74 2.913264 3 C py 110 -2.459414 6 H s
Vector 34 Occ=0.000000D+00 E= 2.082959D-01
MO Center= 1.5D-01, -2.6D-01, 2.9D-02, r^2= 1.2D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 37.911804 1 C s 43 -26.802720 2 C s
44 16.750093 2 C px 15 10.281284 1 C px
74 -5.479042 3 C py 131 -4.068045 8 H s
68 3.871952 3 C s 72 -3.803232 3 C s
130 -3.527371 8 H s 45 -1.954419 2 C py
Vector 35 Occ=0.000000D+00 E= 2.247012D-01
MO Center= 3.3D-01, 3.0D-03, 2.0D-02, r^2= 1.3D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 66.691275 2 C s 72 -58.654056 3 C s
45 -20.881343 2 C py 14 -19.421181 1 C s
74 -11.069600 3 C py 73 6.620729 3 C px
121 6.599699 7 H s 16 6.123467 1 C py
39 -4.442932 2 C s 15 -4.202293 1 C px
Vector 36 Occ=0.000000D+00 E= 2.613853D-01
MO Center= -3.0D-02, 2.5D-01, -1.9D-02, r^2= 8.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 23.373966 1 C s 44 15.323057 2 C px
72 -11.406008 3 C s 74 -6.999853 3 C py
121 -6.789148 7 H s 15 6.400195 1 C px
73 -6.379686 3 C px 131 -5.838920 8 H s
141 5.861426 9 H s 39 4.887039 2 C s
Vector 37 Occ=0.000000D+00 E= 2.913190D-01
MO Center= -1.2D+00, 2.9D-01, -1.4D-01, r^2= 1.0D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 31.351793 1 C s 72 -22.739365 3 C s
45 -8.781835 2 C py 10 7.751166 1 C s
73 6.937988 3 C px 100 -5.338764 5 H s
90 -5.282324 4 H s 39 -5.135795 2 C s
44 4.707531 2 C px 110 -4.425017 6 H s
Vector 38 Occ=0.000000D+00 E= 3.504074D-01
MO Center= 3.4D-01, -1.8D-01, 3.8D-02, r^2= 1.1D+01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 21.328800 2 C s 14 -19.184804 1 C s
72 -16.693826 3 C s 45 -13.762971 2 C py
73 13.330356 3 C px 44 -12.227550 2 C px
121 8.901305 7 H s 141 -7.265217 9 H s
131 6.956531 8 H s 10 -5.597875 1 C s
Vector 39 Occ=0.000000D+00 E= 3.766761D-01
MO Center= 2.8D-01, -2.7D-01, 4.3D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -9.039591 3 C s 68 8.635286 3 C s
39 -7.411719 2 C s 14 5.879056 1 C s
44 5.185730 2 C px 74 -4.380769 3 C py
43 4.290463 2 C s 41 3.885480 2 C py
70 3.895144 3 C py 45 -2.978890 2 C py
Vector 40 Occ=0.000000D+00 E= 4.060429D-01
MO Center= 2.9D-01, -1.7D-01, 3.7D-02, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 9.362634 2 C s 68 -6.602108 3 C s
14 -5.995023 1 C s 72 -5.462154 3 C s
45 -4.045419 2 C py 44 -2.715222 2 C px
15 -2.490137 1 C px 121 2.243432 7 H s
64 2.221880 3 C s 39 -1.951132 2 C s
Vector 41 Occ=0.000000D+00 E= 4.347367D-01
MO Center= -1.3D+00, 1.1D-01, -2.0D-01, r^2= 5.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -3.018078 2 C s 17 2.785343 1 C pz
100 -2.385153 5 H s 14 2.229405 1 C s
90 1.675925 4 H s 101 -1.485343 5 H s
91 1.377602 4 H s 99 1.258400 5 H s
39 1.054381 2 C s 72 1.044250 3 C s
Vector 42 Occ=0.000000D+00 E= 4.384166D-01
MO Center= -1.3D-01, 1.6D-01, 3.4D-02, r^2= 7.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 18.736746 2 C s 14 -12.544133 1 C s
72 -8.633872 3 C s 10 -5.831766 1 C s
39 -4.882948 2 C s 74 -4.285964 3 C py
141 3.507750 9 H s 131 -3.398484 8 H s
130 -2.846443 8 H s 73 -2.573745 3 C px
Vector 43 Occ=0.000000D+00 E= 4.589590D-01
MO Center= 8.2D-01, 2.5D-01, 7.0D-02, r^2= 7.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.324472 1 C s 39 -6.624676 2 C s
121 -3.575995 7 H s 120 -3.474304 7 H s
44 3.058483 2 C px 72 3.049207 3 C s
10 2.777619 1 C s 45 2.729276 2 C py
43 2.400268 2 C s 140 -2.070431 9 H s
Vector 44 Occ=0.000000D+00 E= 4.769121D-01
MO Center= -8.8D-01, 2.3D-01, -9.6D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -10.475144 3 C s 43 9.997816 2 C s
45 -6.951805 2 C py 16 5.247061 1 C py
111 5.009099 6 H s 68 -4.788342 3 C s
74 -4.506668 3 C py 44 4.276922 2 C px
131 -4.117207 8 H s 10 -3.810423 1 C s
Vector 45 Occ=0.000000D+00 E= 5.052479D-01
MO Center= -5.7D-01, 3.4D-01, -1.0D-01, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.941776 1 C pz 90 1.210251 4 H s
100 -1.085420 5 H s 17 -1.063018 1 C pz
91 -0.989228 4 H s 42 -0.955207 2 C pz
101 0.940509 5 H s 46 0.902789 2 C pz
43 0.874146 2 C s 72 -0.762890 3 C s
Vector 46 Occ=0.000000D+00 E= 5.098659D-01
MO Center= 2.3D-01, -1.2D-01, 6.5D-02, r^2= 6.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 13.681911 1 C s 43 -13.319454 2 C s
72 11.049091 3 C s 39 -5.565456 2 C s
14 5.316765 1 C s 6 -4.298904 1 C s
130 -2.837047 8 H s 27 -2.357354 1 C dyy
120 2.345939 7 H s 29 -2.235839 1 C dzz
Vector 47 Occ=0.000000D+00 E= 5.282316D-01
MO Center= 5.6D-01, -1.6D-01, 5.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 0.964118 1 C pz 17 -0.740624 1 C pz
91 -0.696091 4 H s 43 0.663341 2 C s
101 0.629694 5 H s 72 -0.617679 3 C s
46 0.599548 2 C pz 90 0.601772 4 H s
84 -0.593542 3 C dxz 100 -0.527286 5 H s
Vector 48 Occ=0.000000D+00 E= 5.389291D-01
MO Center= 2.4D-01, -5.8D-01, 6.6D-02, r^2= 8.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 13.028731 3 C s 68 -11.366032 3 C s
39 9.036787 2 C s 43 -8.117463 2 C s
10 -4.682640 1 C s 64 3.595396 3 C s
44 -3.503860 2 C px 35 -3.044627 2 C s
14 -3.004905 1 C s 121 2.663036 7 H s
Vector 49 Occ=0.000000D+00 E= 5.530375D-01
MO Center= 6.6D-01, -1.6D-02, 7.6D-02, r^2= 8.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.945724 2 C s 72 -12.680790 3 C s
10 6.998569 1 C s 68 -6.372558 3 C s
14 -4.068201 1 C s 45 -3.667598 2 C py
140 3.669504 9 H s 39 -3.638419 2 C s
74 -2.714822 3 C py 6 -2.326544 1 C s
Vector 50 Occ=0.000000D+00 E= 5.599678D-01
MO Center= -4.7D-03, -1.8D-01, 1.1D-01, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.214363 1 C pz 101 2.103959 5 H s
100 -1.987501 5 H s 91 -1.768697 4 H s
90 1.485678 4 H s 71 1.330574 3 C pz
14 1.113983 1 C s 17 -0.911376 1 C pz
44 0.715022 2 C px 67 -0.673381 3 C pz
Vector 51 Occ=0.000000D+00 E= 5.628183D-01
MO Center= -7.1D-01, 6.3D-01, -2.1D-01, r^2= 7.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 12.982319 1 C s 44 8.157084 2 C px
72 -7.845609 3 C s 10 5.656263 1 C s
39 4.357752 2 C s 68 4.195378 3 C s
43 -4.133206 2 C s 15 4.077584 1 C px
74 -3.350971 3 C py 90 -2.762662 4 H s
Vector 52 Occ=0.000000D+00 E= 5.866845D-01
MO Center= -5.6D-01, -5.8D-01, -2.4D-02, r^2= 7.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 15.887714 2 C s 72 -15.316749 3 C s
10 -10.592849 1 C s 45 -5.693297 2 C py
14 -5.519146 1 C s 68 4.876477 3 C s
110 4.511932 6 H s 39 -3.492424 2 C s
6 2.915972 1 C s 131 2.464472 8 H s
Vector 53 Occ=0.000000D+00 E= 6.004543D-01
MO Center= -4.1D-02, 1.9D-01, 4.4D-03, r^2= 6.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
101 2.177920 5 H s 91 -2.144181 4 H s
13 2.101934 1 C pz 71 -1.362805 3 C pz
42 1.333456 2 C pz 46 -1.211496 2 C pz
17 -1.178006 1 C pz 90 1.113450 4 H s
75 1.083276 3 C pz 100 -1.087961 5 H s
Vector 54 Occ=0.000000D+00 E= 6.079509D-01
MO Center= -2.3D-01, 1.7D-01, -7.4D-02, r^2= 6.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 25.371263 2 C s 72 -20.127774 3 C s
39 -15.789361 2 C s 10 10.729217 1 C s
45 -6.288239 2 C py 68 4.050566 3 C s
35 3.910470 2 C s 14 -3.844090 1 C s
11 3.435754 1 C px 15 -3.394869 1 C px
Vector 55 Occ=0.000000D+00 E= 6.409975D-01
MO Center= 4.6D-01, 6.6D-02, 5.8D-02, r^2= 4.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 1.848642 1 C pz 100 -1.246685 5 H s
42 -1.066931 2 C pz 90 0.949679 4 H s
46 0.583614 2 C pz 10 0.563852 1 C s
14 0.539198 1 C s 89 0.458960 4 H s
99 -0.444203 5 H s 71 0.436482 3 C pz
Vector 56 Occ=0.000000D+00 E= 6.756762D-01
MO Center= 5.0D-01, -9.9D-02, 4.4D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 -1.281444 2 C pz 13 1.261616 1 C pz
28 0.692192 1 C dyz 46 0.606047 2 C pz
89 0.589890 4 H s 99 -0.579972 5 H s
127 0.527750 7 H pz 57 0.469770 2 C dyz
100 -0.436321 5 H s 38 0.433272 2 C pz
Vector 57 Occ=0.000000D+00 E= 6.880110D-01
MO Center= 8.1D-01, -2.5D-01, 1.0D-01, r^2= 6.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 18.729828 1 C s 43 -16.426729 2 C s
44 11.282669 2 C px 73 -9.098904 3 C px
45 8.804826 2 C py 72 8.237962 3 C s
120 -6.475315 7 H s 121 -5.937678 7 H s
130 -5.805885 8 H s 131 -4.566994 8 H s
Vector 58 Occ=0.000000D+00 E= 7.046929D-01
MO Center= -8.6D-01, 2.5D-01, -9.3D-02, r^2= 5.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 24.028648 1 C s 10 -10.106528 1 C s
72 -8.697219 3 C s 43 -7.791983 2 C s
44 5.107099 2 C px 15 4.578867 1 C px
40 -4.583137 2 C px 11 -4.036673 1 C px
45 -4.046502 2 C py 73 3.722500 3 C px
Vector 59 Occ=0.000000D+00 E= 7.247917D-01
MO Center= 7.2D-01, -2.0D-01, 8.4D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 -24.775467 3 C s 43 22.726641 2 C s
39 -15.737830 2 C s 68 15.584566 3 C s
45 -7.626485 2 C py 74 -6.859143 3 C py
41 6.764807 2 C py 70 6.614347 3 C py
44 5.829345 2 C px 40 -5.269795 2 C px
Vector 60 Occ=0.000000D+00 E= 7.809193D-01
MO Center= -2.0D-01, 3.7D-01, -4.6D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 8.519017 1 C s 72 -4.478130 3 C s
41 3.867031 2 C py 43 -3.601807 2 C s
45 -2.965474 2 C py 68 2.845242 3 C s
119 -2.297388 7 H s 12 -2.129072 1 C py
39 2.123832 2 C s 44 1.888675 2 C px
Vector 61 Occ=0.000000D+00 E= 8.008871D-01
MO Center= 2.9D-01, -2.5D-01, 3.8D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.538775 2 C s 10 -5.049109 1 C s
69 4.197885 3 C px 72 4.178046 3 C s
40 -3.857366 2 C px 43 -3.811894 2 C s
68 -3.797188 3 C s 41 -3.571490 2 C py
73 -2.880023 3 C px 45 2.411995 2 C py
Vector 62 Occ=0.000000D+00 E= 8.577478D-01
MO Center= -1.4D+00, 3.8D-01, -1.7D-01, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
117 -0.696710 6 H pz 96 0.686937 4 H py
106 -0.645726 5 H py 42 0.388782 2 C pz
107 0.376558 5 H pz 86 -0.372629 3 C dyz
84 0.319812 3 C dxz 97 0.313477 4 H pz
71 -0.226225 3 C pz 127 -0.157739 7 H pz
Vector 63 Occ=0.000000D+00 E= 9.141916D-01
MO Center= 1.0D+00, -9.5D-01, 1.8D-01, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 7.139853 1 C s 69 3.771825 3 C px
40 -3.693681 2 C px 43 -3.416667 2 C s
44 2.914866 2 C px 70 2.232068 3 C py
39 1.934344 2 C s 72 -1.903966 3 C s
139 -1.829131 9 H s 11 -1.540885 1 C px
Vector 64 Occ=0.000000D+00 E= 9.322056D-01
MO Center= 1.3D-01, 1.0D-01, 1.5D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 1.495301 1 C s 42 1.275571 2 C pz
71 -1.128165 3 C pz 72 1.096322 3 C s
86 -0.883301 3 C dyz 40 0.860531 2 C px
147 0.826278 9 H pz 39 -0.749393 2 C s
57 -0.604456 2 C dyz 11 0.557115 1 C px
Vector 65 Occ=0.000000D+00 E= 9.415061D-01
MO Center= 3.0D-01, -3.9D-02, 3.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.774919 1 C s 72 6.201346 3 C s
40 5.772863 2 C px 39 -5.593389 2 C s
11 3.170486 1 C px 45 3.133683 2 C py
14 -1.923270 1 C s 120 -1.840712 7 H s
69 -1.635969 3 C px 43 -1.454884 2 C s
Vector 66 Occ=0.000000D+00 E= 1.006316D+00
MO Center= 2.8D-01, -3.4D-01, 5.0D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 1.389282 1 C dyz 89 0.984356 4 H s
99 -0.948811 5 H s 137 -0.905463 8 H pz
71 0.881987 3 C pz 13 0.782820 1 C pz
86 -0.768310 3 C dyz 26 -0.762228 1 C dxz
147 -0.716027 9 H pz 57 0.637052 2 C dyz
Vector 67 Occ=0.000000D+00 E= 1.013055D+00
MO Center= 4.4D-01, 1.5D-01, 3.5D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
42 1.701503 2 C pz 71 -1.225283 3 C pz
127 -1.194017 7 H pz 137 0.851802 8 H pz
13 -0.798752 1 C pz 84 0.620660 3 C dxz
26 -0.594521 1 C dxz 28 0.451082 1 C dyz
90 -0.426250 4 H s 117 0.422556 6 H pz
Vector 68 Occ=0.000000D+00 E= 1.055028D+00
MO Center= -4.9D-02, -5.5D-03, -4.4D-03, r^2= 4.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 10.986034 2 C s 10 -8.051448 1 C s
41 -4.491797 2 C py 35 -3.734325 2 C s
43 -2.806471 2 C s 6 2.705313 1 C s
68 -2.619707 3 C s 58 -2.382554 2 C dzz
72 2.325065 3 C s 27 2.207919 1 C dyy
Vector 69 Occ=0.000000D+00 E= 1.096173D+00
MO Center= -7.7D-01, 3.4D-02, -8.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 8.194812 2 C s 72 -6.419381 3 C s
14 -4.439038 1 C s 39 -3.837780 2 C s
45 -3.836275 2 C py 12 -3.521423 1 C py
16 2.454773 1 C py 68 -2.430736 3 C s
41 2.300094 2 C py 111 2.282681 6 H s
Vector 70 Occ=0.000000D+00 E= 1.106964D+00
MO Center= -2.3D-01, -1.6D-01, -1.7D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.562058 1 C pz 99 -1.798261 5 H s
89 1.705743 4 H s 28 1.562993 1 C dyz
86 1.452602 3 C dyz 84 -1.362666 3 C dxz
42 -1.349263 2 C pz 17 -1.046046 1 C pz
26 -0.902153 1 C dxz 43 -0.888316 2 C s
Vector 71 Occ=0.000000D+00 E= 1.135476D+00
MO Center= 2.3D-02, -2.3D-01, 2.3D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 6.290373 1 C s 43 -5.623556 2 C s
68 4.241207 3 C s 40 -3.791442 2 C px
70 3.659101 3 C py 44 2.805879 2 C px
41 2.711279 2 C py 35 -2.349773 2 C s
12 -2.122481 1 C py 10 -2.087141 1 C s
Vector 72 Occ=0.000000D+00 E= 1.161808D+00
MO Center= -3.4D-01, -6.9D-02, -6.9D-02, r^2= 4.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.763294 1 C pz 84 1.464772 3 C dxz
26 1.229663 1 C dxz 55 1.020413 2 C dxz
100 -0.921641 5 H s 90 0.902501 4 H s
42 -0.890155 2 C pz 43 0.883709 2 C s
147 -0.779870 9 H pz 117 -0.744170 6 H pz
Vector 73 Occ=0.000000D+00 E= 1.174501D+00
MO Center= -8.7D-01, 2.3D-01, -7.1D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.118502 2 C s 72 -5.335639 3 C s
10 -4.849134 1 C s 11 -3.912276 1 C px
35 2.825473 2 C s 56 2.448385 2 C dyy
64 -2.351354 3 C s 14 -2.236529 1 C s
41 -2.111706 2 C py 53 1.831685 2 C dxx
Vector 74 Occ=0.000000D+00 E= 1.194830D+00
MO Center= -2.9D-01, 1.2D-01, -3.0D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.592037 1 C s 68 4.292768 3 C s
12 -2.800986 1 C py 39 -2.786262 2 C s
64 -2.182649 3 C s 45 2.163597 2 C py
82 -1.989722 3 C dxx 120 -1.864028 7 H s
72 1.781742 3 C s 14 1.730751 1 C s
Vector 75 Occ=0.000000D+00 E= 1.244898D+00
MO Center= -2.6D-01, 9.8D-02, -2.8D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 2.991308 3 C s 86 -1.994832 3 C dyz
13 1.694218 1 C pz 55 1.425732 2 C dxz
26 -1.407460 1 C dxz 57 -1.405000 2 C dyz
39 -1.186086 2 C s 99 -1.110467 5 H s
64 -1.095134 3 C s 85 -0.858726 3 C dyy
Vector 76 Occ=0.000000D+00 E= 1.249071D+00
MO Center= 3.0D-01, 3.2D-02, 1.4D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 11.450041 3 C s 64 -4.182160 3 C s
39 -3.905007 2 C s 69 -3.134629 3 C px
85 -2.814535 3 C dyy 87 -2.749165 3 C dzz
82 -2.644655 3 C dxx 41 2.570701 2 C py
10 -2.313562 1 C s 29 1.998127 1 C dzz
Vector 77 Occ=0.000000D+00 E= 1.297959D+00
MO Center= 3.3D-01, -1.1D-01, 4.4D-02, r^2= 4.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.991542 3 C s 72 -7.488477 3 C s
10 -6.397852 1 C s 43 5.958315 2 C s
39 -5.181423 2 C s 40 -3.492938 2 C px
11 -3.376040 1 C px 70 3.180023 3 C py
41 2.539349 2 C py 35 2.239353 2 C s
Vector 78 Occ=0.000000D+00 E= 1.302135D+00
MO Center= -3.7D-01, 7.7D-01, -8.3D-02, r^2= 4.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 11.161529 1 C s 40 7.349871 2 C px
72 6.803118 3 C s 68 -6.472612 3 C s
43 -4.742346 2 C s 11 2.177412 1 C px
41 -2.179481 2 C py 70 -2.188094 3 C py
44 -1.989134 2 C px 45 1.879569 2 C py
Vector 79 Occ=0.000000D+00 E= 1.386561D+00
MO Center= -8.1D-03, 3.5D-02, -6.7D-04, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 20.372378 2 C s 43 -17.891840 2 C s
72 13.923152 3 C s 68 -8.532104 3 C s
41 -4.465276 2 C py 35 -4.147782 2 C s
58 -3.702556 2 C dzz 45 3.347766 2 C py
56 -3.031455 2 C dyy 74 2.981395 3 C py
Vector 80 Occ=0.000000D+00 E= 1.391187D+00
MO Center= -5.0D-01, 4.8D-01, -9.4D-02, r^2= 4.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
13 2.529821 1 C pz 57 1.913846 2 C dyz
90 1.767634 4 H s 100 -1.729576 5 H s
84 -1.633625 3 C dxz 99 -1.534980 5 H s
89 1.526279 4 H s 9 1.358764 1 C pz
97 1.066133 4 H pz 55 1.018456 2 C dxz
Vector 81 Occ=0.000000D+00 E= 1.412170D+00
MO Center= -4.4D-01, 1.7D-01, -4.4D-02, r^2= 5.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.741932 3 C s 43 -4.755300 2 C s
10 -3.184050 1 C s 109 -2.922019 6 H s
44 -2.863745 2 C px 27 2.731707 1 C dyy
6 2.356373 1 C s 74 2.363330 3 C py
12 -2.305353 1 C py 24 2.117980 1 C dxx
Vector 82 Occ=0.000000D+00 E= 1.426758D+00
MO Center= 3.7D-01, 1.0D-01, 2.8D-02, r^2= 4.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 7.379812 3 C s 72 -4.619139 3 C s
43 4.157193 2 C s 70 3.852643 3 C py
41 3.639626 2 C py 10 -2.585414 1 C s
83 -2.452654 3 C dxy 39 -2.258999 2 C s
129 2.182192 8 H s 40 -1.926883 2 C px
Vector 83 Occ=0.000000D+00 E= 1.442161D+00
MO Center= -8.4D-01, 9.2D-02, -9.6D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 4.395600 1 C dyz 99 -2.464667 5 H s
89 2.383468 4 H s 57 -2.279617 2 C dyz
13 1.952114 1 C pz 55 1.520842 2 C dxz
86 -1.359915 3 C dyz 9 1.135143 1 C pz
26 1.122033 1 C dxz 117 1.101264 6 H pz
Vector 84 Occ=0.000000D+00 E= 1.450679D+00
MO Center= -4.0D-01, -2.8D-01, -1.2D-02, r^2= 4.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 9.561952 1 C s 39 -7.170994 2 C s
72 -5.208305 3 C s 43 4.819347 2 C s
29 -4.739495 1 C dzz 6 -4.223005 1 C s
68 3.708531 3 C s 24 -3.514015 1 C dxx
44 2.436155 2 C px 89 2.326731 4 H s
Vector 85 Occ=0.000000D+00 E= 1.478544D+00
MO Center= 5.4D-01, -4.1D-01, 8.8D-02, r^2= 5.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 10.642319 3 C s 10 9.059985 1 C s
72 -7.274751 3 C s 39 -6.415097 2 C s
85 -4.781424 3 C dyy 64 -4.167467 3 C s
35 3.646625 2 C s 6 -3.547158 1 C s
27 -3.085982 1 C dyy 82 -2.998067 3 C dxx
Vector 86 Occ=0.000000D+00 E= 1.511838D+00
MO Center= 5.9D-01, -1.1D+00, 1.3D-01, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.135176 1 C s 68 7.313529 3 C s
43 -6.410065 2 C s 44 5.980640 2 C px
130 -3.868514 8 H s 10 3.548454 1 C s
39 -3.563119 2 C s 73 -3.238445 3 C px
45 3.015399 2 C py 121 -2.864366 7 H s
Vector 87 Occ=0.000000D+00 E= 1.523902D+00
MO Center= -3.1D-01, 3.0D-01, -4.6D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 4.222698 1 C dxz 55 2.702458 2 C dxz
99 2.649914 5 H s 89 -2.506253 4 H s
13 -1.815570 1 C pz 84 -1.515270 3 C dxz
28 -1.382257 1 C dyz 9 -1.327116 1 C pz
86 -1.281770 3 C dyz 97 -1.229325 4 H pz
Vector 88 Occ=0.000000D+00 E= 1.529933D+00
MO Center= 9.3D-01, 2.9D-01, 6.4D-02, r^2= 4.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 -10.295045 2 C s 39 10.186539 2 C s
14 7.662627 1 C s 72 6.237485 3 C s
45 5.549055 2 C py 73 -5.065005 3 C px
44 4.659362 2 C px 120 -4.535808 7 H s
121 -3.092077 7 H s 140 2.924081 9 H s
Vector 89 Occ=0.000000D+00 E= 1.558120D+00
MO Center= -5.6D-01, -6.5D-02, -5.3D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 9.082497 1 C s 43 -8.335802 2 C s
10 7.854328 1 C s 72 3.874253 3 C s
39 3.016000 2 C s 110 -2.897377 6 H s
129 2.579567 8 H s 68 -2.526438 3 C s
139 -2.478961 9 H s 24 -2.207002 1 C dxx
Vector 90 Occ=0.000000D+00 E= 1.597195D+00
MO Center= -8.7D-01, 1.6D-01, -9.6D-02, r^2= 4.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 10.449806 1 C s 72 -8.015450 3 C s
6 6.219906 1 C s 27 4.218342 1 C dyy
10 -3.681094 1 C s 29 3.570145 1 C dzz
89 -3.258164 4 H s 99 -3.172125 5 H s
45 -3.006427 2 C py 11 -2.887952 1 C px
Vector 91 Occ=0.000000D+00 E= 1.725687D+00
MO Center= -2.4D-01, 5.0D-01, -6.0D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.178538 1 C s 43 -5.181186 2 C s
54 5.141938 2 C dxy 25 4.498464 1 C dxy
10 -4.075694 1 C s 39 4.059804 2 C s
109 -3.508459 6 H s 56 -3.004008 2 C dyy
6 2.966902 1 C s 64 2.796208 3 C s
Vector 92 Occ=0.000000D+00 E= 1.860046D+00
MO Center= 1.8D-01, 3.8D-02, 1.3D-02, r^2= 3.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 7.653019 7 H s 56 -6.903075 2 C dyy
82 6.420642 3 C dxx 10 -6.325151 1 C s
139 -6.263624 9 H s 54 -5.629066 2 C dxy
72 -3.917688 3 C s 43 3.762929 2 C s
35 -3.738469 2 C s 64 2.603483 3 C s
Vector 93 Occ=0.000000D+00 E= 2.000067D+00
MO Center= 3.9D-01, -2.5D-02, 3.7D-02, r^2= 3.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 6.625131 3 C s 14 6.586342 1 C s
53 -6.603425 2 C dxx 129 -6.313578 8 H s
6 6.141640 1 C s 10 -5.976509 1 C s
85 5.901009 3 C dyy 43 -5.584712 2 C s
82 5.583251 3 C dxx 35 -4.867474 2 C s
Vector 94 Occ=0.000000D+00 E= 2.572592D+00
MO Center= -9.3D-01, 4.2D-01, -1.2D-01, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 2.415737 4 H s 99 -2.397370 5 H s
13 1.551429 1 C pz 17 -1.071586 1 C pz
88 -0.979790 4 H s 98 0.981113 5 H s
91 -0.809608 4 H s 101 0.808237 5 H s
9 0.752414 1 C pz 97 0.683937 4 H pz
Vector 95 Occ=0.000000D+00 E= 2.684780D+00
MO Center= -1.0D+00, -1.7D-01, -9.6D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.698618 2 C s 109 3.748441 6 H s
68 -3.603403 3 C s 10 -3.010379 1 C s
139 -2.856742 9 H s 12 2.396563 1 C py
82 2.373406 3 C dxx 35 -2.099881 2 C s
41 -2.071462 2 C py 64 2.052868 3 C s
Vector 96 Occ=0.000000D+00 E= 2.741866D+00
MO Center= 5.4D-01, 6.7D-02, 5.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 5.266692 7 H s 129 -3.348888 8 H s
39 3.151562 2 C s 35 -2.857844 2 C s
56 -2.692023 2 C dyy 68 -2.330186 3 C s
72 2.199436 3 C s 64 2.119728 3 C s
41 -2.071559 2 C py 6 1.941909 1 C s
Vector 97 Occ=0.000000D+00 E= 2.761608D+00
MO Center= 3.1D-01, 9.4D-02, 2.4D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 1.483071 4 H s 99 -1.397126 5 H s
38 1.105134 2 C pz 67 0.957993 3 C pz
13 0.900721 1 C pz 34 -0.902584 2 C pz
26 -0.801900 1 C dxz 63 -0.776242 3 C pz
42 -0.667285 2 C pz 9 0.649084 1 C pz
Vector 98 Occ=0.000000D+00 E= 2.810977D+00
MO Center= 4.7D-01, -2.6D-01, 7.2D-02, r^2= 3.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 6.386713 3 C s 139 3.503861 9 H s
14 -3.360599 1 C s 129 3.289653 8 H s
43 -2.732902 2 C s 68 -2.453125 3 C s
45 2.161134 2 C py 99 -2.155783 5 H s
89 -2.132873 4 H s 41 -1.854906 2 C py
Vector 99 Occ=0.000000D+00 E= 2.898545D+00
MO Center= 7.2D-01, -3.3D-01, 9.3D-02, r^2= 1.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
38 1.282838 2 C pz 67 -1.252326 3 C pz
63 0.891253 3 C pz 34 -0.858498 2 C pz
86 -0.744028 3 C dyz 84 0.563886 3 C dxz
57 -0.542398 2 C dyz 26 -0.519506 1 C dxz
80 0.399002 3 C dyz 71 0.367546 3 C pz
Vector 100 Occ=0.000000D+00 E= 2.940479D+00
MO Center= 6.4D-01, -4.1D-01, 9.5D-02, r^2= 3.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.963538 9 H s 69 -2.943056 3 C px
6 -2.686418 1 C s 109 2.583096 6 H s
39 -2.383692 2 C s 53 2.115576 2 C dxx
35 1.994030 2 C s 64 -1.915570 3 C s
119 -1.865724 7 H s 40 1.837117 2 C px
Vector 101 Occ=0.000000D+00 E= 3.051263D+00
MO Center= -3.0D-01, 7.8D-02, -4.4D-02, r^2= 3.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.078962 1 C s 43 -4.740407 2 C s
129 3.858695 8 H s 64 -3.750882 3 C s
89 3.351616 4 H s 6 -3.332591 1 C s
99 3.264672 5 H s 85 -2.996610 3 C dyy
109 2.765721 6 H s 82 -2.560801 3 C dxx
Vector 102 Occ=0.000000D+00 E= 3.113875D+00
MO Center= -2.7D-01, 2.4D-01, -4.3D-02, r^2= 2.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
99 -1.799624 5 H s 89 1.781175 4 H s
13 1.424094 1 C pz 28 0.880323 1 C dyz
51 -0.802317 2 C dyz 78 -0.804794 3 C dxz
9 0.722990 1 C pz 22 -0.624369 1 C dyz
57 0.592519 2 C dyz 26 -0.564065 1 C dxz
Vector 103 Occ=0.000000D+00 E= 3.154421D+00
MO Center= -2.2D-01, 2.6D-02, -1.3D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 3.165228 1 C s 119 -1.888654 7 H s
89 -1.710121 4 H s 99 -1.718635 5 H s
40 1.510470 2 C px 53 1.515810 2 C dxx
35 1.492370 2 C s 39 -1.292237 2 C s
12 1.222857 1 C py 139 1.131539 9 H s
Vector 104 Occ=0.000000D+00 E= 3.158578D+00
MO Center= 6.2D-01, -4.3D-01, 8.9D-02, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
80 1.273030 3 C dyz 26 1.071067 1 C dxz
99 0.901546 5 H s 49 0.861284 2 C dxz
13 -0.783880 1 C pz 86 -0.730542 3 C dyz
89 -0.633484 4 H s 78 0.590912 3 C dxz
57 0.486779 2 C dyz 9 -0.480525 1 C pz
Vector 105 Occ=0.000000D+00 E= 3.172845D+00
MO Center= 3.9D-01, -2.3D-01, 5.3D-02, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
64 2.328084 3 C s 43 2.134607 2 C s
68 -2.143632 3 C s 82 1.918823 3 C dxx
139 -1.875477 9 H s 54 1.620819 2 C dxy
72 -1.422762 3 C s 39 -1.403507 2 C s
83 1.234127 3 C dxy 87 1.099442 3 C dzz
Vector 106 Occ=0.000000D+00 E= 3.214149D+00
MO Center= -3.0D-02, 1.5D-01, -6.1D-03, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 4.287971 1 C s 40 3.363883 2 C px
119 -2.494262 7 H s 41 2.083016 2 C py
109 -2.026541 6 H s 70 -1.710279 3 C py
14 -1.568335 1 C s 69 -1.566241 3 C px
11 1.388540 1 C px 85 -1.227469 3 C dyy
Vector 107 Occ=0.000000D+00 E= 3.219103D+00
MO Center= -3.6D-01, 1.2D-01, -5.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.157335 1 C dxz 28 -1.082829 1 C dyz
20 -0.932418 1 C dxz 78 -0.926378 3 C dxz
89 -0.912691 4 H s 99 0.845051 5 H s
57 0.776215 2 C dyz 22 0.606376 1 C dyz
51 -0.578640 2 C dyz 90 0.499640 4 H s
Vector 108 Occ=0.000000D+00 E= 3.241576D+00
MO Center= -1.9D-01, -7.4D-02, -1.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.631238 3 C s 43 -2.845031 2 C s
41 2.172337 2 C py 25 -1.957564 1 C dxy
72 1.851372 3 C s 69 -1.805599 3 C px
14 1.765520 1 C s 39 -1.486156 2 C s
109 1.487556 6 H s 83 -1.474823 3 C dxy
Vector 109 Occ=0.000000D+00 E= 3.392237D+00
MO Center= 4.2D-01, -2.5D-01, 5.6D-02, r^2= 2.9D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.065658 1 C s 40 4.954550 2 C px
72 4.651752 3 C s 39 -3.041611 2 C s
11 2.759346 1 C px 43 -2.762719 2 C s
45 2.380485 2 C py 68 -2.236223 3 C s
70 -1.805191 3 C py 119 -1.785653 7 H s
Vector 110 Occ=0.000000D+00 E= 3.415037D+00
MO Center= -1.7D-01, 2.8D-01, -3.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.080565 1 C pz 57 1.056845 2 C dyz
49 -1.019000 2 C dxz 26 -0.990720 1 C dxz
55 0.794048 2 C dxz 28 -0.763291 1 C dyz
22 0.729885 1 C dyz 51 -0.719589 2 C dyz
84 -0.705133 3 C dxz 89 0.624491 4 H s
Vector 111 Occ=0.000000D+00 E= 3.444301D+00
MO Center= 6.5D-02, 1.3D-01, -3.2D-03, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 5.187903 3 C s 68 -4.029662 3 C s
43 -3.788568 2 C s 44 -2.661698 2 C px
99 2.531107 5 H s 89 2.479544 4 H s
41 -2.372721 2 C py 6 -2.315373 1 C s
39 2.150739 2 C s 74 1.978916 3 C py
Vector 112 Occ=0.000000D+00 E= 3.483056D+00
MO Center= 1.2D-01, -2.4D-01, 2.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
139 3.028946 9 H s 64 -1.843227 3 C s
65 -1.845047 3 C px 82 -1.765294 3 C dxx
145 -1.628107 9 H px 25 1.540334 1 C dxy
14 -1.350965 1 C s 41 -1.325201 2 C py
39 1.308386 2 C s 72 0.997572 3 C s
Vector 113 Occ=0.000000D+00 E= 3.528193D+00
MO Center= -3.4D-01, 2.2D-01, -5.1D-02, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 1.700587 1 C dxz 55 1.539431 2 C dxz
28 1.388612 1 C dyz 13 1.372311 1 C pz
42 -1.074924 2 C pz 20 -1.019745 1 C dxz
22 -0.943191 1 C dyz 49 -0.769219 2 C dxz
84 -0.762898 3 C dxz 78 0.684031 3 C dxz
Vector 114 Occ=0.000000D+00 E= 3.538749D+00
MO Center= -1.7D-01, 2.5D-02, -2.0D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
109 3.458655 6 H s 129 -3.400688 8 H s
64 3.187824 3 C s 85 2.345632 3 C dyy
139 -2.078646 9 H s 8 1.991372 1 C py
68 -1.917460 3 C s 12 1.779442 1 C py
82 1.760737 3 C dxx 6 -1.736278 1 C s
Vector 115 Occ=0.000000D+00 E= 3.586540D+00
MO Center= -1.1D+00, 3.6D-01, -1.3D-01, r^2= 1.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
89 3.376550 4 H s 9 3.354006 1 C pz
99 -3.351839 5 H s 28 2.838670 1 C dyz
13 2.521322 1 C pz 5 -1.309338 1 C pz
26 -1.229355 1 C dxz 97 1.209296 4 H pz
107 0.961596 5 H pz 106 0.907593 5 H py
Vector 116 Occ=0.000000D+00 E= 3.604543D+00
MO Center= 1.3D-01, -3.0D-02, 1.6D-02, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.142411 2 C s 43 -2.762151 2 C s
119 -2.302287 7 H s 53 2.141147 2 C dxx
11 -1.949979 1 C px 66 -1.913176 3 C py
35 1.830043 2 C s 14 1.598945 1 C s
109 -1.524722 6 H s 70 -1.513270 3 C py
Vector 117 Occ=0.000000D+00 E= 3.667902D+00
MO Center= -1.4D-01, -9.2D-03, -1.6D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 4.848943 2 C s 43 -4.639669 2 C s
64 -4.359537 3 C s 129 4.172442 8 H s
85 -3.564820 3 C dyy 53 3.119573 2 C dxx
139 3.017682 9 H s 82 -2.944400 3 C dxx
14 2.710959 1 C s 109 2.667968 6 H s
Vector 118 Occ=0.000000D+00 E= 3.674667D+00
MO Center= 4.5D-01, -8.4D-02, 4.9D-02, r^2= 1.6D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
55 1.319367 2 C dxz 57 -1.280127 2 C dyz
51 1.092073 2 C dyz 49 -1.085197 2 C dxz
86 -1.041966 3 C dyz 80 0.901123 3 C dyz
71 -0.769325 3 C pz 26 0.717477 1 C dxz
28 0.689139 1 C dyz 42 0.530070 2 C pz
Vector 119 Occ=0.000000D+00 E= 3.748113D+00
MO Center= 1.7D-01, 7.9D-02, 9.1D-03, r^2= 2.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
54 3.855026 2 C dxy 83 -3.329904 3 C dxy
72 -2.797658 3 C s 14 2.478505 1 C s
37 2.372382 2 C py 119 -2.279950 7 H s
66 2.142228 3 C py 129 1.979460 8 H s
25 1.839979 1 C dxy 68 1.783454 3 C s
Vector 120 Occ=0.000000D+00 E= 3.799128D+00
MO Center= -1.4D+00, 3.7D-01, -1.8D-01, r^2= 2.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
114 -0.691733 6 H pz 93 0.640371 4 H py
103 -0.576997 5 H py 117 0.535347 6 H pz
106 0.475462 5 H py 57 -0.459940 2 C dyz
96 -0.439008 4 H py 139 -0.406100 9 H s
104 0.397121 5 H pz 94 0.345007 4 H pz
Vector 121 Occ=0.000000D+00 E= 3.812462D+00
MO Center= 5.6D-02, -1.7D-01, 3.5D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
129 2.656842 8 H s 139 2.494728 9 H s
14 2.317348 1 C s 44 2.276195 2 C px
6 -2.128998 1 C s 40 -2.128506 2 C px
83 -2.078711 3 C dxy 29 -2.004233 1 C dzz
56 -1.890856 2 C dyy 65 -1.613787 3 C px
Vector 122 Occ=0.000000D+00 E= 3.829029D+00
MO Center= 3.8D-01, -2.7D-01, 5.1D-02, r^2= 2.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
119 4.660410 7 H s 139 -4.386243 9 H s
82 4.041508 3 C dxx 54 -3.461373 2 C dxy
56 -3.349691 2 C dyy 65 2.227977 3 C px
37 -1.859631 2 C py 35 -1.842959 2 C s
68 -1.761104 3 C s 145 1.519715 9 H px
Vector 123 Occ=0.000000D+00 E= 3.935279D+00
MO Center= 7.7D-01, 6.5D-02, 7.6D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
124 0.704239 7 H pz 55 0.674783 2 C dxz
144 0.654734 9 H pz 127 -0.568059 7 H pz
49 -0.505041 2 C dxz 134 0.504812 8 H pz
86 -0.469250 3 C dyz 147 -0.459323 9 H pz
137 -0.448874 8 H pz 80 0.365463 3 C dyz
Vector 124 Occ=0.000000D+00 E= 3.944957D+00
MO Center= -8.9D-01, 1.6D-01, -9.1D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
26 0.893585 1 C dxz 9 -0.694098 1 C pz
92 -0.662500 4 H px 102 0.611147 5 H px
134 0.605771 8 H pz 20 -0.571145 1 C dxz
99 0.547835 5 H s 107 -0.502151 5 H pz
137 -0.485203 8 H pz 95 0.478809 4 H px
Vector 125 Occ=0.000000D+00 E= 3.995375D+00
MO Center= 1.4D+00, -4.7D-01, 1.9D-01, r^2= 2.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
84 -0.935376 3 C dxz 144 -0.930720 9 H pz
78 0.910123 3 C dxz 147 0.829845 9 H pz
55 0.459349 2 C dxz 86 -0.416144 3 C dyz
57 0.408136 2 C dyz 127 -0.384598 7 H pz
124 0.377045 7 H pz 80 0.332813 3 C dyz
Vector 126 Occ=0.000000D+00 E= 3.996297D+00
MO Center= 7.4D-01, -5.3D-01, 1.0D-01, r^2= 3.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 2.697142 2 C s 14 -1.823242 1 C s
10 -1.283521 1 C s 72 -1.157560 3 C s
56 1.059945 2 C dyy 53 -0.952197 2 C dxx
143 -0.865599 9 H py 12 0.843201 1 C py
54 0.762729 2 C dxy 110 0.752901 6 H s
Vector 127 Occ=0.000000D+00 E= 4.009629D+00
MO Center= -6.3D-01, 3.5D-01, -8.7D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
72 4.158212 3 C s 43 -2.745984 2 C s
45 2.123357 2 C py 68 -1.966951 3 C s
40 1.677900 2 C px 10 1.647869 1 C s
39 1.642571 2 C s 54 -1.620442 2 C dxy
73 -1.293302 3 C px 56 -1.208119 2 C dyy
Vector 128 Occ=0.000000D+00 E= 4.018697D+00
MO Center= 3.7D-01, -5.2D-02, 3.0D-02, r^2= 3.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
57 0.803360 2 C dyz 124 0.742653 7 H pz
134 -0.739041 8 H pz 127 -0.676532 7 H pz
51 -0.655702 2 C dyz 137 0.618501 8 H pz
86 0.549714 3 C dyz 28 -0.527520 1 C dyz
72 -0.520872 3 C s 80 -0.514875 3 C dyz
Vector 129 Occ=0.000000D+00 E= 4.055824D+00
MO Center= -4.9D-01, 1.8D-01, -5.9D-02, r^2= 2.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 4.297542 1 C s 39 -3.111256 2 C s
72 -3.058899 3 C s 68 1.526750 3 C s
129 -1.512158 8 H s 36 -1.309518 2 C px
109 -1.268088 6 H s 119 1.262320 7 H s
44 1.225147 2 C px 7 -1.177561 1 C px
Vector 130 Occ=0.000000D+00 E= 4.114402D+00
MO Center= -1.3D+00, 3.9D-02, -1.5D-01, r^2= 1.7D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
28 -0.952516 1 C dyz 114 0.928411 6 H pz
13 0.918712 1 C pz 117 -0.907196 6 H pz
22 0.625553 1 C dyz 9 -0.582421 1 C pz
20 0.564284 1 C dxz 26 -0.539368 1 C dxz
93 0.423877 4 H py 42 -0.419874 2 C pz
Vector 131 Occ=0.000000D+00 E= 4.131162D+00
MO Center= -1.3D+00, 7.6D-01, -1.6D-01, r^2= 1.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 1.384974 2 C s 12 1.190848 1 C py
119 1.098881 7 H s 10 -1.011931 1 C s
72 -1.013049 3 C s 54 -0.953903 2 C dxy
27 0.918990 1 C dyy 41 -0.835582 2 C py
56 -0.714717 2 C dyy 96 -0.715665 4 H py
Vector 132 Occ=0.000000D+00 E= 4.152827D+00
MO Center= -3.7D-01, -1.0D-01, -3.4D-02, r^2= 3.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 3.474851 2 C s 119 3.405969 7 H s
43 -3.205533 2 C s 10 -2.927096 1 C s
56 -2.879064 2 C dyy 14 2.821874 1 C s
35 -2.472426 2 C s 82 1.990536 3 C dxx
54 -1.864386 2 C dxy 64 1.863310 3 C s
Vector 133 Occ=0.000000D+00 E= 4.202145D+00
MO Center= 5.7D-01, -5.1D-01, 9.5D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 4.765400 3 C s 39 -3.437546 2 C s
72 -3.214691 3 C s 43 2.998878 2 C s
64 -1.974961 3 C s 70 1.849219 3 C py
10 -1.680327 1 C s 40 -1.605055 2 C px
35 1.579726 2 C s 56 1.557582 2 C dyy
Vector 134 Occ=0.000000D+00 E= 4.271731D+00
MO Center= -3.7D-01, 6.7D-01, -8.3D-02, r^2= 3.3D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
68 3.631665 3 C s 39 -3.154566 2 C s
41 2.369988 2 C py 14 2.026094 1 C s
72 -1.865719 3 C s 53 1.856036 2 C dxx
85 -1.571967 3 C dyy 54 -1.300487 2 C dxy
10 1.241577 1 C s 129 1.198907 8 H s
Vector 135 Occ=0.000000D+00 E= 4.443741D+00
MO Center= 2.5D-03, 5.3D-02, -1.9D-03, r^2= 2.8D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 3.668106 1 C s 39 3.208625 2 C s
139 2.764476 9 H s 43 -2.541523 2 C s
68 -2.311871 3 C s 119 -2.183917 7 H s
82 -2.099701 3 C dxx 129 1.798990 8 H s
54 1.352416 2 C dxy 64 -1.315462 3 C s
Vector 136 Occ=0.000000D+00 E= 4.643427D+00
MO Center= 7.3D-01, -3.4D-01, 1.0D-01, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
14 5.352405 1 C s 43 -3.770726 2 C s
129 -2.448163 8 H s 53 -2.011748 2 C dxx
85 2.019202 3 C dyy 44 1.931206 2 C px
68 1.927545 3 C s 35 -1.916203 2 C s
139 -1.877579 9 H s 6 1.717637 1 C s
Vector 137 Occ=0.000000D+00 E= 4.913873D+00
MO Center= 6.4D-02, 3.6D-01, -1.5D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
6 2.241258 1 C s 53 -2.174616 2 C dxx
10 -1.909043 1 C s 139 -1.911578 9 H s
24 1.739724 1 C dxx 7 1.666987 1 C px
36 1.532941 2 C px 82 1.430435 3 C dxx
64 1.412924 3 C s 29 1.375462 1 C dzz
Vector 138 Occ=0.000000D+00 E= 5.050113D+00
MO Center= -1.4D+00, 7.1D-01, -1.8D-01, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
9 1.412880 1 C pz 22 1.203233 1 C dyz
20 -0.928171 1 C dxz 89 0.867908 4 H s
99 -0.867640 5 H s 94 0.779585 4 H pz
104 0.660127 5 H pz 90 -0.543359 4 H s
100 0.544558 5 H s 103 0.487954 5 H py
Vector 139 Occ=0.000000D+00 E= 5.063857D+00
MO Center= 3.7D-01, -7.4D-01, 9.0D-02, r^2= 2.5D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
44 1.848950 2 C px 14 1.811180 1 C s
73 -1.246549 3 C px 66 1.189306 3 C py
130 -1.120501 8 H s 74 -1.013452 3 C py
140 0.943975 9 H s 77 -0.826936 3 C dxy
129 0.782399 8 H s 133 0.785688 8 H py
Vector 140 Occ=0.000000D+00 E= 5.184585D+00
MO Center= 3.8D-01, -8.5D-02, 4.2D-02, r^2= 2.4D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 3.040693 2 C s 54 -2.775336 2 C dxy
37 -2.627955 2 C py 66 -2.380933 3 C py
72 -2.364217 3 C s 119 2.137345 7 H s
83 1.823317 3 C dxy 139 -1.597257 9 H s
39 -1.553364 2 C s 65 1.525945 3 C px
Vector 141 Occ=0.000000D+00 E= 5.224949D+00
MO Center= -3.7D-01, -3.8D-02, -3.8D-02, r^2= 3.0D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
56 2.612097 2 C dyy 119 -2.338009 7 H s
54 2.067815 2 C dxy 82 -2.077236 3 C dxx
35 1.637214 2 C s 72 1.624124 3 C s
43 -1.494925 2 C s 8 1.417580 1 C py
45 1.390258 2 C py 64 -1.383718 3 C s
Vector 142 Occ=0.000000D+00 E= 8.655482D+00
MO Center= 7.0D-01, -2.1D-01, 8.3D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 5.393330 2 C s 64 -5.379922 3 C s
39 -4.750578 2 C s 35 -4.429707 2 C s
68 -3.486614 3 C s 14 -2.768859 1 C s
72 -2.431142 3 C s 76 2.295929 3 C dxx
79 2.266389 3 C dyy 81 2.271728 3 C dzz
Vector 143 Occ=0.000000D+00 E= 8.812864D+00
MO Center= -1.1D+00, 3.6D-01, -1.4D-01, r^2= 7.8D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 7.168963 1 C s 6 6.664934 1 C s
21 -3.165975 1 C dyy 23 -3.175593 1 C dzz
18 -3.131745 1 C dxx 27 -2.503905 1 C dyy
24 -2.396594 1 C dxx 29 -2.402249 1 C dzz
43 -2.262883 2 C s 14 1.892627 1 C s
Vector 144 Occ=0.000000D+00 E= 8.948640D+00
MO Center= 6.2D-01, -1.6D-01, 7.2D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 6.760999 2 C s 68 -5.900639 3 C s
35 4.404848 2 C s 64 -4.260969 3 C s
43 -3.772036 2 C s 72 3.785635 3 C s
50 -2.317495 2 C dyy 52 -2.307406 2 C dzz
47 -2.273339 2 C dxx 79 2.193179 3 C dyy
Vector 145 Occ=0.000000D+00 E= 3.465905D+01
MO Center= 6.8D-01, -2.6D-01, 8.6D-02, r^2= 1.2D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
43 6.234088 2 C s 64 -5.103136 3 C s
39 -4.993612 2 C s 68 -4.777860 3 C s
35 -3.391356 2 C s 14 -3.333420 1 C s
60 3.342869 3 C s 31 2.807972 2 C s
72 -2.251665 3 C s 53 2.006999 2 C dxx
Vector 146 Occ=0.000000D+00 E= 3.532575D+01
MO Center= -1.1D+00, 3.8D-01, -1.4D-01, r^2= 6.9D-01
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
10 8.683037 1 C s 6 5.671708 1 C s
2 -4.379201 1 C s 39 -3.631059 2 C s
27 -2.770426 1 C dyy 23 -2.689677 1 C dzz
21 -2.669867 1 C dyy 18 -2.628084 1 C dxx
24 -2.614264 1 C dxx 29 -2.582208 1 C dzz
Vector 147 Occ=0.000000D+00 E= 3.561375D+01
MO Center= 5.9D-01, -1.3D-01, 6.6D-02, r^2= 1.1D+00
Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function
----- ------------ --------------- ----- ------------ ---------------
39 7.807936 2 C s 68 -6.675700 3 C s
43 -5.517082 2 C s 72 4.903619 3 C s
35 4.168097 2 C s 64 -3.647918 3 C s
31 -3.351677 2 C s 60 3.010754 3 C s
53 -2.492439 2 C dxx 58 -2.260785 2 C dzz
center of mass
--------------
x = 0.05165057 y = -0.00377338 z = 0.00464917
moments of inertia (a.u.)
------------------
69.561050877897 59.741374745093 -19.330368989706
59.741374745093 165.148759277087 9.860653894148
-19.330368989706 9.860653894148 218.412337727354
Multipole analysis of the density
---------------------------------
L x y z total alpha beta nuclear
- - - - ----- ----- ---- -------
0 0 0 0 -0.000000 -12.000000 -12.000000 24.000000
1 1 0 0 -0.137566 -0.068783 -0.068783 -0.000000
1 0 1 0 0.094347 0.047174 0.047174 -0.000000
1 0 0 1 -0.015468 -0.007734 -0.007734 0.000000
2 2 0 0 -14.574408 -58.007081 -58.007081 101.439754
2 1 1 0 0.025394 17.855326 17.855326 -35.685258
2 1 0 1 0.198955 -5.958831 -5.958831 12.116617
2 0 2 0 -14.241259 -28.902526 -28.902526 43.563793
2 0 1 1 -0.145613 3.027955 3.027955 -6.201524
2 0 0 2 -16.387339 -11.758631 -11.758631 7.129923
Task times cpu: 17.4s wall: 17.7s
NWChem Input Module
-------------------
Summary of allocated global arrays
-----------------------------------
No active global arrays
GA Statistics for process 0
------------------------------
create destroy get put acc scatter gather read&inc
calls: 7193 7193 1.36e+06 1.52e+05 9.20e+05 0 0 2.11e+05
number of processes/call 1.04e+00 1.26e+00 1.01e+00 0.00e+00 0.00e+00
bytes total: 4.28e+09 4.04e+08 2.68e+09 0.00e+00 0.00e+00 1.68e+06
bytes remote: 8.96e+08 1.23e+08 4.06e+08 0.00e+00 0.00e+00 0.00e+00
Max memory consumed for GA by this process: 2343968 bytes
MA_summarize_allocated_blocks: starting scan ...
MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks
MA usage statistics:
allocation statistics:
heap stack
---- -----
current number of blocks 0 0
maximum number of blocks 20 51
current total bytes 0 0
maximum total bytes 221168 22517016
maximum total K-bytes 222 22518
maximum total M-bytes 1 23
CITATION
--------
Please cite the following reference when publishing
results obtained with NWChem:
M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski,
T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha,
E. Apra, T.L. Windus, W.A. de Jong
"NWChem: a comprehensive and scalable open-source
solution for large scale molecular simulations"
Comput. Phys. Commun. 181, 1477 (2010)
doi:10.1016/j.cpc.2010.04.018
AUTHORS
-------
E. Apra, E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski,
T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, T. L. Windus,
J. Hammond, J. Autschbach, K. Bhaskaran-Nair, J. Brabec, K. Lopata,
S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen,
V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, T. Risthaus,
M. Malagoli, A. Marenich, A. Otero-de-la-Roza, J. Mullin, P. Nichols,
R. Peverati, J. Pittner, Y. Zhao, P.-D. Fan, A. Fonari, M. Williamson,
R. J. Harrison, J. R. Rehr, M. Dupuis, D. Silverstein, D. M. A. Smith,
J. Nieplocha, V. Tipparaju, M. Krishnan, B. E. Van Kuiken,
A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis,
A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann,
H. Fruchtl, J. Garza, K. Hirao, R. A. Kendall, J. A. Nichols, K. Tsemekhman,
K. Wolinski, J. Anchell, D. E. Bernholdt, P. Borowski, T. Clark, D. Clerc,
H. Dachsel, M. J. O. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski,
A. C. Hess, J. Jaffe, B. G. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin,
R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing,
K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe,
A. T. Wong, Z. Zhang.
Total times cpu: 1276.0s wall: 1298.4s
# MYMACHINENAME: Eric Bylaska - we24365 :MYMACHINENAME